Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_water.com Output=isavuconazole_2113413_CAM_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26978.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= 26980. 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 27-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=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=-40,75=-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=-40,75=-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 1.64964 5.30323 7.27713 F -1.14378 7.91625 3.73301 F 3.81191 9.71174 3.87189 O 3.12937 5.68971 4.87944 H 3.40071 5.42381 3.97165 N 5.37921 7.35657 0.99018 N 4.57532 5.95853 2.55912 N 5.01958 7.10406 3.13193 N 1.99432 7.54844 8.46661 N -0.36547 9.34633 15.47033 C 4.81128 6.16361 1.27712 C 5.48753 7.92178 2.17525 C 4.91712 7.28126 4.56985 C 3.50467 7.00816 5.04969 C 2.36419 8.05375 4.89782 C 1.02393 7.53649 4.51826 C 0.0679 8.37287 4.08044 C 0.2651 9.80658 4.21334 C 1.54222 10.21293 4.18683 C 2.58253 9.4098 4.35772 C 2.99298 7.6368 6.27959 C 2.24278 6.94234 7.34599 C 1.02186 5.50164 8.86237 C 1.29988 6.74787 9.34512 C 0.93493 7.28863 10.66718 C 0.27725 6.50867 11.62374 C -0.05969 7.03355 12.8588 C 0.25919 8.36011 13.16286 C 0.91732 9.14768 12.21513 C 1.24999 8.6138 10.98172 C -0.08731 8.90775 14.44263 H 4.56409 5.42485 0.52799 H 5.88075 8.90571 2.38512 H 0.82142 6.47796 4.61025 H -0.57855 10.42178 4.52069 H 3.58786 8.44533 6.69254 H 0.49216 4.69469 9.34669 H 0.02533 5.47607 11.4074 H -0.56914 6.4214 13.59466 H 1.16442 10.17683 12.45133 H 1.75984 9.2175 10.24108 H 5.24384 8.28922 4.80903 H 5.57652 6.55992 5.06148 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) 1.7165 estimate D2E/DX2 ! ! R3 R(2,17) 1.3407 estimate D2E/DX2 ! ! R4 R(3,20) 1.3559 estimate D2E/DX2 ! ! R5 R(4,5) 0.9841 estimate D2E/DX2 ! ! R6 R(4,14) 1.3814 estimate D2E/DX2 ! ! R7 R(6,11) 1.352 estimate D2E/DX2 ! ! R8 R(6,12) 1.3174 estimate D2E/DX2 ! ! R9 R(7,8) 1.3556 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3427 estimate D2E/DX2 ! ! R12 R(8,13) 1.4524 estimate D2E/DX2 ! ! R13 R(9,22) 1.298 estimate D2E/DX2 ! ! R14 R(9,24) 1.3766 estimate D2E/DX2 ! ! R15 R(10,31) 1.1515 estimate D2E/DX2 ! ! R16 R(11,32) 1.0808 estimate D2E/DX2 ! ! R17 R(12,33) 1.0802 estimate D2E/DX2 ! ! R18 R(13,14) 1.5165 estimate D2E/DX2 ! ! R19 R(13,42) 1.0862 estimate D2E/DX2 ! ! R20 R(13,43) 1.094 estimate D2E/DX2 ! ! R21 R(14,15) 1.5547 estimate D2E/DX2 ! ! R22 R(14,21) 1.473 estimate D2E/DX2 ! ! R23 R(15,16) 1.4859 estimate D2E/DX2 ! ! R24 R(15,20) 1.4759 estimate D2E/DX2 ! ! R25 R(15,21) 1.5743 estimate D2E/DX2 ! ! R26 R(16,17) 1.3436 estimate D2E/DX2 ! ! R27 R(16,34) 1.0817 estimate D2E/DX2 ! ! R28 R(17,18) 1.4533 estimate D2E/DX2 ! ! R29 R(18,19) 1.3405 estimate D2E/DX2 ! ! R30 R(18,35) 1.0884 estimate D2E/DX2 ! ! R31 R(19,20) 1.3253 estimate D2E/DX2 ! ! R32 R(21,22) 1.4773 estimate D2E/DX2 ! ! R33 R(21,36) 1.0854 estimate D2E/DX2 ! ! R34 R(23,24) 1.3651 estimate D2E/DX2 ! ! R35 R(23,37) 1.08 estimate D2E/DX2 ! ! R36 R(24,25) 1.4743 estimate D2E/DX2 ! ! R37 R(25,26) 1.3985 estimate D2E/DX2 ! ! R38 R(25,30) 1.398 estimate D2E/DX2 ! ! R39 R(26,27) 1.3836 estimate D2E/DX2 ! ! R40 R(26,38) 1.0847 estimate D2E/DX2 ! ! R41 R(27,28) 1.3978 estimate D2E/DX2 ! ! R42 R(27,39) 1.0843 estimate D2E/DX2 ! ! R43 R(28,29) 1.397 estimate D2E/DX2 ! ! R44 R(28,31) 1.4345 estimate D2E/DX2 ! ! R45 R(29,30) 1.3846 estimate D2E/DX2 ! ! R46 R(29,40) 1.0844 estimate D2E/DX2 ! ! R47 R(30,41) 1.083 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8132 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.2581 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.8371 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.7434 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.1336 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.8876 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.9709 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.084 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7351 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.5107 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7542 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5476 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5488 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.9 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9153 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0579 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.7803 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.1831 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4846 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3658 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.7011 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5035 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.5744 estimate D2E/DX2 ! ! A24 A(13,14,15) 122.088 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7231 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.9054 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.0352 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.0881 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.489 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.3603 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5541 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.1968 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.2446 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.0323 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.8384 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.1932 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.2472 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.571 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.94 estimate D2E/DX2 ! ! A40 A(18,19,20) 124.1668 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.0246 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.042 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.1991 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.3478 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4355 estimate D2E/DX2 ! ! A46 A(15,21,22) 123.7285 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.8267 estimate D2E/DX2 ! ! A48 A(22,21,36) 110.7234 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.0625 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8647 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0605 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.9551 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4757 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.5685 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.0786 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9381 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.9832 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.6825 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5826 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.7349 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8963 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.247 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8565 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.9096 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.3986 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6917 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.6649 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0838 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.2513 estimate D2E/DX2 ! ! A70 A(28,29,30) 120.0101 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.644 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.3459 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7841 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.7261 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.4898 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9492 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0271 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7544 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.4689 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6984 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.5864 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -45.7703 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 101.1132 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 171.0758 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.5068 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5229 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.5718 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.7503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.1419 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.2247 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2319 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7972 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.4735 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8779 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.4203 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.0689 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -51.7323 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -175.0817 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 66.2814 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 127.1201 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 3.7707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -114.8662 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.5902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.3865 estimate D2E/DX2 ! ! D28 D(22,9,24,23) 0.0315 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.8632 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.5213 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -78.886 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -153.8535 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -173.5349 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 42.0578 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -32.9097 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -53.277 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 162.3157 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 87.3482 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.1639 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -147.3839 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.3307 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.8893 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 5.5566 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3952 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -134.3876 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 12.451 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.1936 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.5726 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -16.8845 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.8817 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 130.3001 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -48.9337 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 5.6136 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.0012 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.4128 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 29.9748 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 72.728 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -116.8844 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.9994 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1679 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.1269 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -2.0417 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8709 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.3294 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9033 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.8964 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.9869 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.1072 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 28.966 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.9398 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.0885 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 150.9402 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.9451 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.0407 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -7.8626 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.7811 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 68.5097 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -112.8466 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -156.2828 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 22.3609 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.5381 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.5773 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.7758 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.1088 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -177.392 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 2.6178 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 2.7285 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -177.2617 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.8881 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 0.3049 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.1022 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.7049 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.9125 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.0467 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.0779 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.9628 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.0622 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.9704 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.7475 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.1607 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0035 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9441 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.9054 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.0353 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.0273 estimate D2E/DX2 ! ! D106 D(27,28,29,40) 179.9918 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9678 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0676 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0142 estimate D2E/DX2 ! ! D110 D(28,29,30,41) 179.9726 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.9501 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0084 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 1.649642 5.303234 7.277130 2 9 0 -1.143781 7.916246 3.733013 3 9 0 3.811910 9.711743 3.871887 4 8 0 3.129372 5.689706 4.879440 5 1 0 3.400713 5.423809 3.971648 6 7 0 5.379206 7.356571 0.990175 7 7 0 4.575321 5.958529 2.559117 8 7 0 5.019583 7.104063 3.131930 9 7 0 1.994322 7.548441 8.466610 10 7 0 -0.365467 9.346328 15.470331 11 6 0 4.811275 6.163612 1.277115 12 6 0 5.487531 7.921782 2.175248 13 6 0 4.917121 7.281258 4.569853 14 6 0 3.504674 7.008165 5.049695 15 6 0 2.364188 8.053747 4.897818 16 6 0 1.023928 7.536494 4.518261 17 6 0 0.067898 8.372871 4.080436 18 6 0 0.265098 9.806583 4.213338 19 6 0 1.542216 10.212934 4.186827 20 6 0 2.582532 9.409799 4.357719 21 6 0 2.992978 7.636801 6.279587 22 6 0 2.242777 6.942342 7.345993 23 6 0 1.021860 5.501645 8.862366 24 6 0 1.299880 6.747869 9.345118 25 6 0 0.934925 7.288627 10.667185 26 6 0 0.277250 6.508666 11.623742 27 6 0 -0.059688 7.033553 12.858803 28 6 0 0.259193 8.360106 13.162862 29 6 0 0.917316 9.147684 12.215134 30 6 0 1.249986 8.613804 10.981721 31 6 0 -0.087307 8.907755 14.442631 32 1 0 4.564087 5.424847 0.527988 33 1 0 5.880754 8.905709 2.385120 34 1 0 0.821424 6.477956 4.610248 35 1 0 -0.578545 10.421779 4.520695 36 1 0 3.587855 8.445328 6.692543 37 1 0 0.492163 4.694689 9.346687 38 1 0 0.025325 5.476066 11.407404 39 1 0 -0.569135 6.421399 13.594658 40 1 0 1.164423 10.176826 12.451333 41 1 0 1.759837 9.217498 10.241077 42 1 0 5.243840 8.289216 4.809030 43 1 0 5.576520 6.559917 5.061484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214577 0.000000 3 F 5.975453 5.272757 0.000000 4 O 2.843920 4.952940 4.202119 0.000000 5 H 3.742593 5.188604 4.308760 0.984080 0.000000 6 N 7.592868 7.098292 4.038257 4.792345 4.066840 7 N 5.590050 6.157826 4.048799 2.747168 1.913341 8 N 5.637568 6.245638 2.967491 2.937192 2.479742 9 N 2.564102 5.691214 5.393976 4.196549 5.166883 10 N 9.356058 11.849706 12.333204 11.736769 12.719669 11 C 6.836399 6.675766 4.507860 4.003764 3.130096 12 C 6.900390 6.811825 2.981652 4.225604 3.717759 13 C 4.681703 6.151264 2.759693 2.413489 2.471327 14 C 3.362945 4.915933 2.964955 1.381366 1.919161 15 C 3.706349 3.698854 2.428453 2.484861 2.974685 16 C 3.604210 2.336619 3.594767 2.823822 3.226659 17 C 4.705681 1.340662 3.981670 4.148542 4.451568 18 C 5.619959 2.406040 3.564472 5.059292 5.394368 19 C 5.802298 3.563047 2.345611 4.843384 5.141598 20 C 5.124170 4.062803 1.355940 3.796093 4.087369 21 C 2.871442 4.865789 3.282233 2.402123 3.223378 22 C 1.744485 5.046869 4.711812 2.905001 3.877236 23 C 1.716523 6.068819 7.100295 4.510064 5.439129 24 C 2.546739 6.231557 6.712012 4.940550 5.919528 25 C 3.993129 7.266200 7.766892 6.392976 7.374813 26 C 4.714824 8.140283 9.101911 7.368236 8.335915 27 C 6.088587 9.232250 10.145276 8.697486 9.671979 28 C 6.776404 9.543972 10.038473 9.164281 10.147384 29 C 6.300792 8.815381 8.849102 8.406141 9.380275 30 C 4.984335 7.665538 7.636666 7.022839 7.996425 31 C 8.206946 10.807180 11.295615 10.590443 11.573489 32 H 7.352530 7.004214 5.488616 4.589520 3.634864 33 H 7.403506 7.220799 2.672131 4.912679 4.559748 34 H 3.029551 2.588484 4.466045 2.453656 2.858630 35 H 6.225934 2.686565 4.494574 6.022446 6.412149 36 H 3.737802 5.605990 3.100017 3.330316 4.070365 37 H 2.448091 6.675933 8.134186 5.282161 6.154862 38 H 4.441558 8.137418 9.437330 7.231533 8.166177 39 H 6.788551 9.990837 11.160295 9.495754 10.457399 40 H 7.124585 9.297695 8.990683 9.018250 9.974829 41 H 4.911068 7.244250 6.709833 6.562629 7.509347 42 H 5.284493 6.488345 2.225364 3.351624 3.508402 43 H 4.680674 6.983331 3.803025 2.603640 2.685632 6 7 8 9 10 6 N 0.000000 7 N 2.249963 0.000000 8 N 2.186368 1.355630 0.000000 9 N 8.209223 6.639868 6.148861 0.000000 10 N 15.704627 14.233342 13.647808 7.606123 0.000000 11 C 1.352047 1.319569 2.090019 7.844859 15.439421 12 C 1.317420 2.198601 1.342714 7.205770 14.596100 13 C 3.610165 2.430946 1.452418 4.878407 12.287826 14 C 4.484970 2.907060 2.445806 3.774701 11.359342 15 C 4.984582 3.840387 3.327369 3.623315 10.995445 16 C 5.607870 4.352081 4.251373 4.065866 11.187214 17 C 6.228368 5.334822 5.198915 4.861000 11.439630 18 C 6.522686 6.010157 5.574781 5.116614 11.284030 19 C 5.753250 5.472580 4.782256 5.061666 11.476399 20 C 4.835027 4.372350 3.571862 4.549025 11.497168 21 C 5.809517 4.377477 3.781360 2.405866 9.933348 22 C 7.099662 5.415056 5.049270 1.298025 8.864928 23 C 9.186871 7.250295 7.168503 2.300365 7.769908 24 C 9.317537 7.576370 7.250294 1.376569 6.858834 25 C 10.648980 8.986791 8.573130 2.456085 5.384734 26 C 11.824620 10.047064 9.744490 3.741250 4.823034 27 C 13.059488 11.345595 10.973424 4.876005 3.501786 28 C 13.243713 11.697690 11.174012 5.071908 2.585971 29 C 12.211317 10.806960 10.173966 4.215324 3.504468 30 C 10.884029 9.436556 8.837896 2.831045 4.826375 31 C 14.603339 13.101753 12.540558 6.472537 1.151471 32 H 2.146996 2.100102 3.131734 8.610172 16.215799 33 H 2.144120 3.228049 2.131964 7.343776 14.506280 34 H 5.886448 4.309140 4.494661 4.170510 11.295029 35 H 7.573300 7.094415 6.653942 5.517786 11.004387 36 H 6.075470 4.923867 4.065317 2.547757 9.669029 37 H 10.039925 8.021258 8.057656 3.342891 7.737719 38 H 11.862504 9.961296 9.801860 4.101214 5.624858 39 H 13.968905 12.184533 11.881434 5.842809 3.480638 40 H 12.533011 11.282030 10.543026 4.845117 3.484916 41 H 10.106536 8.806835 8.101390 2.447339 5.646115 42 H 3.933421 3.307738 2.065803 4.948334 12.093186 43 H 4.153209 2.761505 2.080734 5.040258 12.305096 11 12 13 14 15 11 C 0.000000 12 C 2.086894 0.000000 13 C 3.478859 2.543575 0.000000 14 C 4.080789 3.609552 1.516521 0.000000 15 C 4.761338 4.145488 2.687335 1.554676 0.000000 16 C 5.170477 5.055879 3.901892 2.591458 1.485904 17 C 5.936250 5.762434 4.994608 3.822737 2.458231 18 C 6.523831 5.914397 5.305251 4.361822 2.819065 19 C 5.962397 4.986115 4.486805 3.855688 2.417278 20 C 4.999515 3.926372 3.166385 2.664024 1.475892 21 C 5.522791 4.811404 2.598447 1.472973 1.574327 22 C 6.635878 6.182583 3.869617 2.621011 2.691379 23 C 8.504934 8.397430 6.063477 4.792747 4.902317 24 C 8.818386 8.385793 6.014324 4.835238 4.755686 25 C 10.220820 9.656091 7.282541 6.183726 5.992812 26 C 11.301732 10.882002 8.478364 7.340563 7.209760 27 C 12.594387 12.070581 9.671436 8.584142 8.384107 28 C 12.915766 12.176014 9.833616 8.842193 8.534390 29 C 11.987821 11.099055 8.827928 7.912994 7.538783 30 C 10.623822 9.797431 7.505705 6.546039 6.210393 31 C 14.312835 13.510723 11.187562 10.234159 9.891542 32 H 1.080771 3.130639 4.461790 4.906637 5.553925 33 H 3.144925 1.080177 2.887990 4.043067 4.405193 34 H 5.208407 5.457693 4.173926 2.770210 2.223946 35 H 7.596246 6.967667 6.329900 5.348390 3.795981 36 H 6.002487 4.928369 2.761851 2.184332 2.207201 37 H 9.269868 9.316511 7.006335 5.735114 5.880492 38 H 11.225007 11.002269 8.598866 7.407676 7.381696 39 H 13.443851 13.012966 10.596484 9.484546 9.322230 40 H 12.420490 11.374199 9.196999 8.384595 7.937411 41 H 9.949377 8.979542 6.773496 5.905595 5.501815 42 H 4.144844 2.670431 1.086246 2.173410 2.890627 43 H 3.881251 3.192641 1.094002 2.119814 3.546462 16 17 18 19 20 16 C 0.000000 17 C 1.343581 0.000000 18 C 2.412904 1.453300 0.000000 19 C 2.746234 2.360247 1.340468 0.000000 20 C 2.442190 2.734134 2.355586 1.325325 0.000000 21 C 2.643764 3.732848 4.051996 3.622267 2.646803 22 C 3.136029 4.176167 4.682800 4.600857 3.890188 23 C 4.797068 5.658696 6.381116 6.657904 6.164512 24 C 4.898635 5.645820 6.063140 6.218792 5.797001 25 C 6.154561 6.731462 6.959951 7.135504 6.857357 26 C 7.218159 7.773066 8.111134 8.404133 8.156346 27 C 8.425664 8.880866 9.085111 9.374312 9.213919 28 C 8.717355 9.084449 9.065667 9.254638 9.166804 29 C 7.864423 8.215544 8.055326 8.122744 8.036207 30 C 6.556525 7.005934 6.942891 6.986644 6.803432 31 C 10.080095 10.377152 10.274751 10.466153 10.444402 32 H 5.737077 6.444102 7.159799 6.741260 5.871392 33 H 5.478485 6.078430 5.974073 4.876259 3.876019 34 H 1.081653 2.106942 3.398057 3.827386 3.429428 35 H 3.300423 2.193112 1.088425 2.157014 3.323112 36 H 3.482413 4.383885 4.363506 3.686147 2.718875 37 H 5.627817 6.437579 7.248054 7.627437 7.175772 38 H 7.259674 7.878944 8.400325 8.767874 8.468271 39 H 9.282363 9.733164 10.008226 10.360542 10.207085 40 H 8.362100 8.632991 8.295205 8.273215 8.252633 41 H 6.009822 6.444342 6.238181 6.139397 5.943712 42 H 4.296370 5.227640 5.238809 4.217801 2.922661 43 H 4.687738 5.881681 6.282626 5.512274 4.192979 21 22 23 24 25 21 C 0.000000 22 C 1.477260 0.000000 23 C 3.887794 2.421907 0.000000 24 C 3.613068 2.218868 1.365071 0.000000 25 C 4.858788 3.586183 2.541306 1.474270 0.000000 26 C 6.099825 4.727632 3.032117 2.509007 1.398527 27 C 7.277964 5.975010 4.414521 3.778362 2.420229 28 C 7.441520 6.307188 5.219840 4.272880 2.798765 29 C 6.466982 5.507169 4.954350 3.760646 2.419204 30 C 5.109072 4.122855 3.772167 2.482473 1.397959 31 C 8.816959 7.723627 6.631078 5.707367 4.233264 32 H 6.359404 7.360466 9.056220 9.494589 10.929218 33 H 5.011612 6.457550 8.783577 8.607105 9.781042 34 H 2.974098 3.117723 4.367364 4.766631 6.112001 35 H 4.858557 5.296097 6.754193 6.348319 7.063043 36 H 1.085416 2.120188 4.467408 3.892602 4.916683 37 H 4.931247 3.481289 1.079965 2.206345 2.944192 38 H 6.306366 4.854083 2.733305 2.737699 2.158859 39 H 8.226549 6.871975 5.076593 4.653858 3.403583 40 H 6.919956 6.139156 5.895619 4.628679 3.402579 41 H 4.439892 3.713634 4.031503 2.667090 2.140699 42 H 2.766688 4.154110 6.482685 6.205374 7.340702 43 H 3.052563 4.059442 6.025908 6.055947 7.314322 26 27 28 29 30 26 C 0.000000 27 C 1.383622 0.000000 28 C 2.407706 1.397813 0.000000 29 C 2.779181 2.416277 1.396994 0.000000 30 C 2.406244 2.781344 2.409027 1.384559 0.000000 31 C 3.719498 2.453957 1.434500 2.455316 3.721916 32 H 11.944346 13.267111 13.667037 12.796399 11.420738 33 H 11.067846 12.185723 12.167964 11.014692 9.768867 34 H 7.034640 8.314067 8.775295 8.060455 6.733586 35 H 8.154638 9.015172 8.924088 7.941367 6.953931 36 H 6.247198 7.302085 7.276832 6.174471 4.887849 37 H 2.919192 4.255559 5.296485 5.313935 4.313594 38 H 1.084680 2.130622 3.384378 3.863788 3.395055 39 H 2.146740 1.084321 2.152013 3.397831 3.865654 40 H 3.863597 3.397741 2.150857 1.084428 2.147119 41 H 3.383430 3.864295 3.394684 2.147468 1.083027 42 H 8.618450 9.721262 9.728219 8.620102 7.359235 43 H 8.434934 9.632723 9.856316 8.920730 7.614890 31 32 33 34 35 31 C 0.000000 32 H 15.079238 0.000000 33 H 13.453673 4.159201 0.000000 34 H 10.168848 5.637500 6.036721 0.000000 35 H 10.048801 8.207174 6.970057 4.185890 0.000000 36 H 8.589792 6.933835 4.901350 3.982417 5.097271 37 H 6.637346 9.740798 9.758741 5.071717 7.565459 38 H 4.582770 11.788328 11.289380 6.916566 8.500088 39 H 2.670802 14.074123 13.169154 9.091561 9.916649 40 H 2.672571 13.277996 11.188752 8.676514 8.123605 41 H 4.600102 10.797783 8.876668 6.331820 6.296117 42 H 11.027692 5.195575 2.580903 4.783089 6.207345 43 H 11.207016 4.781840 3.571865 4.777161 7.286375 36 37 38 39 40 36 H 0.000000 37 H 5.540314 0.000000 38 H 6.613475 2.252785 0.000000 39 H 8.307590 4.706712 2.455833 0.000000 40 H 6.483423 6.335976 4.948179 4.291346 0.000000 41 H 4.065709 4.781499 4.285693 4.948615 2.481947 42 H 2.512823 7.489285 8.870471 10.698910 8.866200 43 H 3.189031 6.905992 8.500659 10.516811 9.335872 41 42 43 41 H 0.000000 42 H 6.519748 0.000000 43 H 6.961177 1.779012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170987 0.0636209 0.0614694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.3994559787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.82D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3448 2671. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3291 2687. Error on total polarization charges = 0.01043 SCF Done: E(RCAM-B3LYP) = -1754.11930555 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99951 -24.79834 -24.78795 -19.24896 -14.51279 Alpha occ. eigenvalues -- -14.45203 -14.41945 -14.41653 -14.41116 -10.36937 Alpha occ. eigenvalues -- -10.36861 -10.35789 -10.34745 -10.34142 -10.32854 Alpha occ. eigenvalues -- -10.32330 -10.32062 -10.31458 -10.31405 -10.31033 Alpha occ. eigenvalues -- -10.31027 -10.30085 -10.30013 -10.29545 -10.28871 Alpha occ. eigenvalues -- -10.28794 -10.28631 -10.28042 -10.27620 -10.25421 Alpha occ. eigenvalues -- -8.06100 -6.02598 -6.02197 -6.01907 -1.31356 Alpha occ. eigenvalues -- -1.30855 -1.18508 -1.14703 -1.06687 -1.00492 Alpha occ. eigenvalues -- -1.00130 -0.99065 -0.96484 -0.94332 -0.93118 Alpha occ. eigenvalues -- -0.89353 -0.88875 -0.84769 -0.84398 -0.83770 Alpha occ. eigenvalues -- -0.83049 -0.79953 -0.74009 -0.72505 -0.71818 Alpha occ. eigenvalues -- -0.70227 -0.69913 -0.69434 -0.68469 -0.65553 Alpha occ. eigenvalues -- -0.64128 -0.63484 -0.63113 -0.62285 -0.60894 Alpha occ. eigenvalues -- -0.60613 -0.59042 -0.58285 -0.56531 -0.56130 Alpha occ. eigenvalues -- -0.55508 -0.54486 -0.54009 -0.53530 -0.53122 Alpha occ. eigenvalues -- -0.52169 -0.51613 -0.50962 -0.50606 -0.50481 Alpha occ. eigenvalues -- -0.50208 -0.48996 -0.48349 -0.47737 -0.47345 Alpha occ. eigenvalues -- -0.46794 -0.45596 -0.44711 -0.44464 -0.44215 Alpha occ. eigenvalues -- -0.43529 -0.43246 -0.42336 -0.42120 -0.40382 Alpha occ. eigenvalues -- -0.39505 -0.38803 -0.36612 -0.36156 -0.35717 Alpha occ. eigenvalues -- -0.35236 -0.34430 -0.34024 -0.33318 -0.32622 Alpha occ. eigenvalues -- -0.30790 -0.28703 -0.27159 Alpha virt. eigenvalues -- -0.05317 -0.02025 0.01526 0.03442 0.04456 Alpha virt. eigenvalues -- 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2.53892 Alpha virt. eigenvalues -- 2.54201 2.55386 2.56150 2.56451 2.56821 Alpha virt. eigenvalues -- 2.57452 2.60058 2.60524 2.61003 2.63490 Alpha virt. eigenvalues -- 2.64348 2.64679 2.66055 2.66615 2.66859 Alpha virt. eigenvalues -- 2.66906 2.68022 2.69208 2.69305 2.70166 Alpha virt. eigenvalues -- 2.70843 2.71386 2.72807 2.73903 2.74385 Alpha virt. eigenvalues -- 2.74920 2.75661 2.76693 2.77118 2.80636 Alpha virt. eigenvalues -- 2.81299 2.83595 2.84575 2.84911 2.86327 Alpha virt. eigenvalues -- 2.87737 2.90231 2.90842 2.91538 2.92710 Alpha virt. eigenvalues -- 2.93503 2.94384 2.96545 2.97709 2.99777 Alpha virt. eigenvalues -- 3.02163 3.03423 3.04634 3.09114 3.10551 Alpha virt. eigenvalues -- 3.12243 3.12519 3.13528 3.15635 3.16054 Alpha virt. eigenvalues -- 3.19467 3.22947 3.25772 3.26501 3.27202 Alpha virt. eigenvalues -- 3.32497 3.33823 3.34172 3.37616 3.43695 Alpha virt. eigenvalues -- 3.47553 3.47939 3.49949 3.52334 3.54604 Alpha virt. eigenvalues -- 3.56588 3.59294 3.59601 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -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 -0.000286 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.010979 -0.000067 0.000002 0.000000 -0.000019 -0.000065 23 C -0.069853 -0.022289 0.000083 0.000005 -0.000257 0.013058 24 C 0.324358 -0.047462 0.006513 0.000672 0.006592 -0.038227 25 C 4.816277 0.541374 -0.022168 -0.023900 -0.025410 0.485566 26 C 0.541374 4.953146 0.507911 -0.036589 -0.049710 -0.069948 27 C -0.022168 0.507911 4.834200 0.538165 -0.027438 -0.049003 28 C -0.023900 -0.036589 0.538165 4.900726 0.535356 -0.033703 29 C -0.025410 -0.049710 -0.027438 0.535356 4.862092 0.482673 30 C 0.485566 -0.069948 -0.049003 -0.033703 0.482673 4.994102 31 C 0.001108 0.005034 -0.040591 0.218878 -0.040718 0.004614 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 -0.000010 37 H -0.006804 0.002678 0.000118 -0.000000 0.000003 -0.000257 38 H -0.034129 0.371517 -0.033515 0.003497 0.000555 0.005015 39 H 0.002712 -0.028100 0.377548 -0.041065 0.004147 0.000626 40 H 0.003005 0.000576 0.004216 -0.042023 0.378129 -0.028499 41 H -0.041138 0.004948 0.000478 0.003716 -0.035979 0.374702 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 0.001994 -0.000001 0.003950 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000342 0.000000 3 F 0.000000 0.000000 0.002378 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006858 0.000000 0.001479 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040062 -0.029561 0.000000 0.000000 0.000000 7 N 0.000000 -0.046842 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004952 -0.041269 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000425 10 N 0.948477 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403019 0.004908 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005512 0.392639 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000761 0.000209 0.000000 -0.004455 14 C -0.000000 0.000001 -0.000008 -0.003475 -0.000007 -0.026591 15 C 0.000000 0.000000 0.000083 -0.038197 0.000159 -0.020950 16 C 0.000000 0.000000 -0.000001 0.369056 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026133 -0.043475 0.000105 18 C -0.000000 -0.000000 0.000000 0.005189 0.364173 0.000045 19 C -0.000000 0.000000 -0.000001 0.000618 -0.025170 0.000029 20 C 0.000000 0.000000 -0.000019 0.003610 0.003365 -0.008248 21 C -0.000000 0.000000 0.000004 -0.001279 0.000106 0.383636 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019513 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000003 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000474 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005034 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040591 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218878 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040718 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004614 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.684014 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.524913 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.493043 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.531965 -0.000098 -0.000128 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.551632 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000128 -0.000002 0.505721 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000220 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006025 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006200 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000200 -0.000000 -0.000000 -0.000000 0.000000 0.000097 42 H 0.000000 0.000005 0.001498 -0.000012 0.000000 0.001644 43 H -0.000000 -0.000001 -0.000017 -0.000009 -0.000000 0.000654 37 38 39 40 41 42 1 S -0.027847 0.000009 -0.000000 -0.000000 0.000136 -0.000012 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 0.010254 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002864 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000064 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003637 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033153 9 N 0.004623 0.000006 0.000001 -0.000004 0.019151 -0.000003 10 N 0.000000 -0.000001 0.000539 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002704 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.377035 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024647 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001815 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000208 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000351 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000317 22 C 0.001831 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.358132 0.004774 0.000005 0.000001 0.000651 -0.000000 24 C -0.003356 -0.011915 -0.000178 -0.000178 -0.012397 0.000000 25 C -0.006804 -0.034129 0.002712 0.003005 -0.041138 0.000000 26 C 0.002678 0.371517 -0.028100 0.000576 0.004948 -0.000000 27 C 0.000118 -0.033515 0.377548 0.004216 0.000478 -0.000000 28 C -0.000000 0.003497 -0.041065 -0.042023 0.003716 0.000000 29 C 0.000003 0.000555 0.004147 0.378129 -0.035979 -0.000000 30 C -0.000257 0.005015 0.000626 -0.028499 0.374702 -0.000000 31 C 0.000000 -0.000220 -0.006025 -0.006200 -0.000200 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001498 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001644 37 H 0.496694 0.001857 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001857 0.572362 -0.004753 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004753 0.556288 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.558645 -0.004756 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004756 0.560195 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.518879 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020352 43 1 S 0.000072 2 F -0.000000 3 F 0.000322 4 O -0.000036 5 H 0.000214 6 N -0.000165 7 N -0.000093 8 N -0.041302 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001443 13 C 0.381003 14 C -0.039760 15 C 0.005527 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004147 22 C -0.000038 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 -0.000017 34 H -0.000009 35 H -0.000000 36 H 0.000654 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020352 43 H 0.539414 Mulliken charges: 1 1 S 0.296320 2 F -0.290242 3 F -0.282857 4 O -0.569015 5 H 0.352033 6 N -0.494143 7 N -0.325044 8 N -0.247157 9 N -0.489030 10 N -0.497534 11 C 0.224469 12 C 0.284308 13 C -0.073570 14 C 0.312862 15 C -0.104645 16 C -0.121147 17 C 0.316695 18 C -0.139813 19 C -0.142079 20 C 0.325452 21 C -0.146532 22 C 0.111802 23 C -0.350846 24 C 0.257629 25 C 0.092223 26 C -0.138491 27 C -0.096453 28 C 0.079046 29 C -0.090871 30 C -0.128560 31 C 0.231829 32 H 0.148785 33 H 0.172558 34 H 0.149401 35 H 0.145732 36 H 0.179457 37 H 0.172410 38 H 0.125066 39 H 0.138382 40 H 0.136690 41 H 0.130921 42 H 0.166873 43 H 0.177086 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296320 2 F -0.290242 3 F -0.282857 4 O -0.216981 6 N -0.494143 7 N -0.325044 8 N -0.247157 9 N -0.489030 10 N -0.497534 11 C 0.373253 12 C 0.456866 13 C 0.270390 14 C 0.312862 15 C -0.104645 16 C 0.028254 17 C 0.316695 18 C 0.005918 19 C -0.142079 20 C 0.325452 21 C 0.032925 22 C 0.111802 23 C -0.178436 24 C 0.257629 25 C 0.092223 26 C -0.013425 27 C 0.041929 28 C 0.079046 29 C 0.045819 30 C 0.002360 31 C 0.231829 Electronic spatial extent (au): = 100036.1296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2177 Y= -4.6330 Z= -3.0153 Tot= 6.3961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.5509 YY= -243.0070 ZZ= -300.7906 XY= 26.4818 XZ= 32.1409 YZ= -71.6108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.2319 YY= -9.2241 ZZ= -67.0078 XY= 26.4818 XZ= 32.1409 YZ= -71.6108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.0454 YYY= -4761.4718 ZZZ= -6371.6031 XYY= -148.8344 XXY= -1170.1790 XXZ= -1067.5831 XZZ= -124.1785 YZZ= -2985.8515 YYZ= -2111.9224 XYZ= 303.6244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7577.0420 YYYY= -70877.9049 ZZZZ= -118561.0885 XXXY= -6815.7985 XXXZ= -3854.7797 YYYX= -6263.3991 YYYZ= -37554.5028 ZZZX= -2276.8170 ZZZY= -59300.3787 XXYY= -10405.3779 XXZZ= -12060.1077 YYZZ= -39593.3067 XXYZ= -8029.1877 YYXZ= 1124.1051 ZZXY= -79.6887 N-N= 2.857399455979D+03 E-N=-9.820723139394D+03 KE= 1.741403984197D+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 -0.000440517 0.000934813 0.001269097 2 9 -0.002389148 -0.000983914 -0.000810736 3 9 -0.002245881 0.000601750 0.000720683 4 8 -0.000191791 -0.000485241 -0.002989904 5 1 -0.000863512 0.000823271 0.002439826 6 7 -0.000353584 -0.000748094 -0.001790293 7 7 0.000886414 0.001207436 -0.001197316 8 7 0.000002649 0.000603691 -0.002735125 9 7 0.000032923 0.001191792 0.000091488 10 7 -0.003660047 0.005794164 0.013516711 11 6 -0.001497098 -0.003588487 -0.001016850 12 6 0.000142781 0.002204466 0.005456077 13 6 0.000951497 0.001194314 0.001485297 14 6 0.002056696 -0.001213120 0.001443327 15 6 -0.001804657 0.000994118 -0.001589896 16 6 0.000709129 0.000446415 0.000278210 17 6 0.002604898 0.001911736 0.001156197 18 6 -0.002043701 -0.002512569 0.000875429 19 6 0.000983448 0.004556225 -0.000675007 20 6 0.001949328 -0.004236539 -0.000270432 21 6 0.001390298 0.000015005 -0.000128615 22 6 0.000483520 0.000004777 -0.001968285 23 6 -0.000642448 -0.000912355 0.000998505 24 6 -0.000146860 -0.000970185 -0.000383356 25 6 -0.000072076 0.000072421 0.000109320 26 6 -0.000521962 -0.001488021 0.000119935 27 6 -0.000743645 -0.000878201 0.001065995 28 6 0.000275257 -0.000422553 -0.001015794 29 6 0.000525437 0.002021668 0.000388420 30 6 0.000072943 0.000425316 0.000070804 31 6 0.003848678 -0.005958028 -0.014125250 32 1 -0.000077045 -0.000138293 0.000186058 33 1 0.000336963 -0.000450365 0.000438354 34 1 0.000150413 0.000070842 0.000160653 35 1 -0.000009598 0.000034124 -0.000685551 36 1 0.000167325 -0.000497855 -0.000563297 37 1 0.000199354 -0.000047122 -0.000323151 38 1 0.000005670 0.000563622 0.000388193 39 1 0.000163265 -0.000270220 -0.000620382 40 1 0.000160762 -0.000213495 -0.000511613 41 1 -0.000152788 0.000292123 0.000704220 42 1 0.000205126 -0.000845638 0.000264763 43 1 -0.000448414 0.000896205 -0.000226704 ------------------------------------------------------------------- Cartesian Forces: Max 0.014125250 RMS 0.002317066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015154958 RMS 0.001243919 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-7.02217108D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01702711 RMS(Int)= 0.00013994 Iteration 2 RMS(Cart)= 0.00020683 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00012 -0.00012 3.29648 R2 3.24376 -0.00069 0.00000 -0.00225 -0.00225 3.24151 R3 2.53348 0.00271 0.00000 0.00474 0.00474 2.53822 R4 2.56236 -0.00216 0.00000 -0.00402 -0.00402 2.55834 R5 1.85964 -0.00271 0.00000 -0.00535 -0.00535 1.85429 R6 2.61040 0.00003 0.00000 0.00006 0.00006 2.61047 R7 2.55500 0.00169 0.00000 0.00353 0.00353 2.55853 R8 2.48956 0.00399 0.00000 0.00664 0.00663 2.49620 R9 2.56177 0.00084 0.00000 0.00107 0.00107 2.56284 R10 2.49362 -0.00088 0.00000 -0.00144 -0.00144 2.49219 R11 2.53736 -0.00275 0.00000 -0.00508 -0.00508 2.53228 R12 2.74467 0.00073 0.00000 0.00191 0.00191 2.74658 R13 2.45291 0.00109 0.00000 0.00170 0.00170 2.45461 R14 2.60134 0.00170 0.00000 0.00355 0.00355 2.60489 R15 2.17597 0.01515 0.00000 0.01134 0.01134 2.18731 R16 2.04236 -0.00002 0.00000 -0.00005 -0.00005 2.04231 R17 2.04124 -0.00020 0.00000 -0.00056 -0.00056 2.04068 R18 2.86581 -0.00007 0.00000 -0.00024 -0.00024 2.86557 R19 2.05271 -0.00066 0.00000 -0.00188 -0.00188 2.05083 R20 2.06736 -0.00096 0.00000 -0.00280 -0.00280 2.06456 R21 2.93791 0.00170 0.00000 0.00669 0.00668 2.94459 R22 2.78352 -0.00090 0.00000 -0.00379 -0.00381 2.77971 R23 2.80795 -0.00106 0.00000 -0.00354 -0.00355 2.80440 R24 2.78903 -0.00068 0.00000 -0.00203 -0.00202 2.78701 R25 2.97505 0.00019 0.00000 0.00186 0.00188 2.97693 R26 2.53900 -0.00010 0.00000 -0.00038 -0.00039 2.53861 R27 2.04403 -0.00008 0.00000 -0.00023 -0.00023 2.04380 R28 2.74634 -0.00102 0.00000 -0.00266 -0.00266 2.74368 R29 2.53312 0.00215 0.00000 0.00404 0.00404 2.53716 R30 2.05682 -0.00017 0.00000 -0.00047 -0.00047 2.05635 R31 2.50450 0.00254 0.00000 0.00441 0.00441 2.50891 R32 2.79162 0.00008 0.00000 0.00022 0.00022 2.79184 R33 2.05114 -0.00049 0.00000 -0.00139 -0.00139 2.04975 R34 2.57961 -0.00022 0.00000 -0.00043 -0.00043 2.57918 R35 2.04084 -0.00021 0.00000 -0.00058 -0.00058 2.04026 R36 2.78597 0.00008 0.00000 0.00024 0.00024 2.78621 R37 2.64283 0.00081 0.00000 0.00176 0.00176 2.64460 R38 2.64176 0.00105 0.00000 0.00228 0.00228 2.64404 R39 2.61467 -0.00059 0.00000 -0.00121 -0.00121 2.61345 R40 2.04975 -0.00062 0.00000 -0.00173 -0.00173 2.04801 R41 2.64148 0.00082 0.00000 0.00179 0.00179 2.64327 R42 2.04907 -0.00035 0.00000 -0.00097 -0.00097 2.04810 R43 2.63994 0.00052 0.00000 0.00113 0.00113 2.64107 R44 2.71081 -0.00065 0.00000 -0.00161 -0.00161 2.70920 R45 2.61644 -0.00067 0.00000 -0.00140 -0.00140 2.61504 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00039 0.00000 -0.00109 -0.00109 2.04553 A1 1.55008 0.00147 0.00000 0.00521 0.00520 1.55528 A2 1.87201 -0.00009 0.00000 -0.00058 -0.00058 1.87143 A3 1.79485 0.00087 0.00000 0.00612 0.00611 1.80096 A4 1.79321 0.00174 0.00000 0.00572 0.00572 1.79893 A5 1.90474 0.00076 0.00000 0.00190 0.00190 1.90664 A6 2.09243 0.00017 0.00000 0.00127 0.00127 2.09371 A7 2.28587 -0.00093 0.00000 -0.00314 -0.00314 2.28274 A8 1.95623 -0.00032 0.00000 -0.00037 -0.00038 1.95586 A9 2.00251 -0.00214 0.00000 -0.00862 -0.00862 1.99389 A10 2.15567 0.00132 0.00000 0.00586 0.00585 2.16152 A11 2.12501 0.00082 0.00000 0.00276 0.00276 2.12777 A12 1.92942 -0.00123 0.00000 -0.00508 -0.00509 1.92433 A13 2.20869 0.00105 0.00000 0.00530 0.00530 2.21399 A14 2.14501 0.00018 0.00000 -0.00016 -0.00016 2.14485 A15 1.93584 -0.00130 0.00000 -0.00531 -0.00531 1.93052 A16 1.88597 0.00054 0.00000 0.00508 0.00508 1.89105 A17 1.89857 0.00044 0.00000 0.00062 0.00061 1.89918 A18 1.95796 0.00065 0.00000 0.00532 0.00532 1.96329 A19 1.87596 0.00012 0.00000 -0.00210 -0.00210 1.87386 A20 1.90879 -0.00045 0.00000 -0.00381 -0.00381 1.90498 A21 1.96701 0.00035 0.00000 0.00178 0.00177 1.96877 A22 2.01592 -0.00147 0.00000 -0.01151 -0.01149 2.00442 A23 1.99970 -0.00018 0.00000 0.00448 0.00449 2.00419 A24 2.13084 0.00117 0.00000 0.00674 0.00674 2.13758 A25 2.10702 -0.00003 0.00000 -0.00242 -0.00242 2.10459 A26 2.04038 -0.00020 0.00000 -0.00211 -0.00213 2.03825 A27 2.14737 0.00085 0.00000 0.00898 0.00897 2.15634 A28 1.93885 -0.00041 0.00000 -0.00166 -0.00168 1.93718 A29 2.08548 -0.00002 0.00000 -0.00411 -0.00413 2.08135 A30 2.10068 0.00047 0.00000 0.00179 0.00180 2.10248 A31 2.10407 0.00070 0.00000 0.00140 0.00140 2.10547 A32 2.08038 -0.00053 0.00000 -0.00186 -0.00186 2.07852 A33 2.09866 -0.00016 0.00000 0.00047 0.00046 2.09913 A34 2.11241 -0.00027 0.00000 -0.00042 -0.00043 2.11198 A35 2.07412 -0.00018 0.00000 -0.00001 -0.00002 2.07410 A36 2.08031 0.00047 0.00000 0.00120 0.00120 2.08152 A37 2.01144 0.00015 0.00000 0.00167 0.00164 2.01309 A38 2.06945 -0.00006 0.00000 0.00068 0.00062 2.07008 A39 2.18061 -0.00001 0.00000 0.00122 0.00116 2.18178 A40 2.16712 -0.00192 0.00000 -0.00672 -0.00668 2.16044 A41 2.05992 0.00088 0.00000 0.00427 0.00422 2.06414 A42 2.13004 -0.00190 0.00000 -0.00678 -0.00683 2.12320 A43 2.08042 0.00108 0.00000 0.00493 0.00491 2.08532 A44 2.18773 -0.00080 0.00000 -0.00011 -0.00010 2.18763 A45 2.03218 0.00017 0.00000 -0.00452 -0.00453 2.02765 A46 2.15947 -0.00160 0.00000 -0.00660 -0.00660 2.15287 A47 1.93429 0.00076 0.00000 0.00328 0.00330 1.93759 A48 1.93249 0.00061 0.00000 0.00381 0.00381 1.93630 A49 1.99077 -0.00101 0.00000 -0.00373 -0.00374 1.98703 A50 2.19675 0.00001 0.00000 -0.00009 -0.00008 2.19667 A51 2.09545 0.00100 0.00000 0.00387 0.00388 2.09933 A52 1.93653 -0.00085 0.00000 -0.00414 -0.00415 1.93239 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00075 0.00000 0.00407 0.00408 2.24802 A55 1.99105 0.00071 0.00000 0.00316 0.00315 1.99420 A56 2.07586 0.00052 0.00000 0.00192 0.00192 2.07778 A57 2.21627 -0.00123 0.00000 -0.00508 -0.00507 2.21120 A58 2.12376 -0.00099 0.00000 -0.00404 -0.00404 2.11972 A59 2.08711 0.00045 0.00000 0.00172 0.00172 2.08883 A60 2.07232 0.00055 0.00000 0.00232 0.00232 2.07463 A61 2.11004 -0.00037 0.00000 -0.00148 -0.00148 2.10856 A62 2.09871 0.00049 0.00000 0.00265 0.00265 2.10135 A63 2.07444 -0.00012 0.00000 -0.00117 -0.00117 2.07327 A64 2.09282 -0.00060 0.00000 -0.00249 -0.00249 2.09033 A65 2.10135 -0.00032 0.00000 -0.00260 -0.00260 2.09875 A66 2.08901 0.00092 0.00000 0.00510 0.00510 2.09411 A67 2.08855 0.00134 0.00000 0.00551 0.00551 2.09406 A68 2.09586 -0.00052 0.00000 -0.00214 -0.00214 2.09371 A69 2.09878 -0.00082 0.00000 -0.00337 -0.00337 2.09541 A70 2.09457 -0.00097 0.00000 -0.00425 -0.00425 2.09032 A71 2.08818 0.00101 0.00000 0.00535 0.00535 2.09354 A72 2.10043 -0.00003 0.00000 -0.00110 -0.00110 2.09933 A73 2.10808 0.00006 0.00000 0.00040 0.00040 2.10848 A74 2.07216 0.00066 0.00000 0.00408 0.00408 2.07624 A75 2.10294 -0.00071 0.00000 -0.00447 -0.00447 2.09847 A76 3.14071 0.00005 0.00000 0.00289 0.00289 3.14360 A77 3.14207 -0.00002 0.00000 -0.00094 -0.00094 3.14113 D1 0.01317 -0.00015 0.00000 -0.00787 -0.00787 0.00530 D2 3.13232 -0.00009 0.00000 -0.00478 -0.00480 3.12752 D3 -0.01219 0.00012 0.00000 0.00658 0.00659 -0.00560 D4 3.13437 0.00007 0.00000 0.00401 0.00402 3.13840 D5 -0.79884 -0.00020 0.00000 -0.00241 -0.00241 -0.80125 D6 1.76476 0.00030 0.00000 -0.00439 -0.00435 1.76041 D7 2.98584 -0.00037 0.00000 -0.00649 -0.00652 2.97931 D8 -0.00885 0.00002 0.00000 0.00014 0.00015 -0.00870 D9 3.13327 0.00006 0.00000 0.00247 0.00248 3.13574 D10 0.00998 -0.00011 0.00000 -0.00447 -0.00447 0.00551 D11 -3.11978 -0.00027 0.00000 -0.01030 -0.01033 -3.13011 D12 0.00248 -0.00014 0.00000 -0.00663 -0.00666 -0.00418 D13 3.12806 -0.00011 0.00000 -0.00461 -0.00464 3.12342 D14 0.00405 0.00008 0.00000 0.00405 0.00404 0.00809 D15 -3.13805 0.00005 0.00000 0.00176 0.00176 -3.13629 D16 -0.00826 0.00017 0.00000 0.00733 0.00731 -0.00095 D17 3.12201 0.00033 0.00000 0.01296 0.01294 3.13495 D18 -3.13148 0.00013 0.00000 0.00495 0.00494 -3.12654 D19 -0.00120 0.00029 0.00000 0.01058 0.01057 0.00937 D20 -0.90290 0.00038 0.00000 0.01901 0.01901 -0.88389 D21 -3.05575 0.00004 0.00000 0.01237 0.01237 -3.04338 D22 1.15683 0.00002 0.00000 0.01370 0.01371 1.17053 D23 2.21866 0.00043 0.00000 0.02159 0.02159 2.24025 D24 0.06581 0.00009 0.00000 0.01496 0.01496 0.08077 D25 -2.00479 0.00008 0.00000 0.01629 0.01629 -1.98851 D26 -0.01030 0.00015 0.00000 0.00689 0.00687 -0.00343 D27 -3.13088 0.00010 0.00000 0.00405 0.00404 -3.12685 D28 0.00055 -0.00004 0.00000 -0.00161 -0.00161 -0.00106 D29 -3.13920 -0.00005 0.00000 -0.00257 -0.00257 3.14141 D30 1.14356 -0.00030 0.00000 -0.00546 -0.00546 1.13810 D31 -1.37682 0.00017 0.00000 0.00367 0.00367 -1.37315 D32 -2.68525 -0.00017 0.00000 0.00187 0.00188 -2.68337 D33 -3.02876 -0.00008 0.00000 0.00097 0.00097 -3.02778 D34 0.73405 0.00040 0.00000 0.01011 0.01010 0.74414 D35 -0.57438 0.00006 0.00000 0.00830 0.00831 -0.56607 D36 -0.92986 -0.00017 0.00000 -0.00191 -0.00192 -0.93178 D37 2.83294 0.00031 0.00000 0.00722 0.00720 2.84015 D38 1.52451 -0.00003 0.00000 0.00541 0.00542 1.52993 D39 -0.05522 0.00046 0.00000 0.01482 0.01482 -0.04040 D40 -2.57233 0.00020 0.00000 0.00631 0.00629 -2.56604 D41 2.44923 0.00059 0.00000 0.00999 0.01000 2.45923 D42 -0.06788 0.00033 0.00000 0.00148 0.00147 -0.06641 D43 0.09698 0.00034 0.00000 0.00859 0.00859 0.10557 D44 2.65980 0.00051 0.00000 0.00798 0.00799 2.66779 D45 -2.34551 0.00002 0.00000 0.00218 0.00217 -2.34333 D46 0.21731 0.00019 0.00000 0.00157 0.00157 0.21889 D47 -2.88317 -0.00057 0.00000 -0.00756 -0.00755 -2.89073 D48 0.27179 -0.00058 0.00000 -0.00801 -0.00800 0.26379 D49 -0.29469 0.00009 0.00000 0.00372 0.00371 -0.29098 D50 2.86028 0.00008 0.00000 0.00328 0.00326 2.86354 D51 2.27417 0.00032 0.00000 -0.00202 -0.00201 2.27216 D52 -0.85405 0.00031 0.00000 -0.00247 -0.00246 -0.85651 D53 0.09797 0.00007 0.00000 -0.00713 -0.00714 0.09084 D54 3.07180 0.00028 0.00000 0.00788 0.00791 3.07971 D55 -2.45067 -0.00022 0.00000 -0.01480 -0.01483 -2.46549 D56 0.52316 -0.00001 0.00000 0.00022 0.00023 0.52339 D57 1.26934 -0.00026 0.00000 -0.00678 -0.00680 1.26254 D58 -2.04002 -0.00005 0.00000 0.00824 0.00825 -2.03176 D59 -0.19198 -0.00039 0.00000 -0.00488 -0.00488 -0.19685 D60 -2.55111 -0.00050 0.00000 -0.00775 -0.00775 -2.55886 D61 2.32350 -0.00045 0.00000 -0.01255 -0.01254 2.31096 D62 -0.03563 -0.00056 0.00000 -0.01542 -0.01542 -0.05105 D63 3.13934 -0.00025 0.00000 -0.00737 -0.00738 3.13196 D64 -0.19774 -0.00016 0.00000 -0.00287 -0.00287 -0.20061 D65 -0.01577 -0.00024 0.00000 -0.00694 -0.00694 -0.02271 D66 2.93034 -0.00015 0.00000 -0.00244 -0.00244 2.92791 D67 -2.82721 0.00009 0.00000 0.00378 0.00378 -2.82342 D68 0.52547 -0.00027 0.00000 -0.01353 -0.01354 0.51193 D69 0.50555 0.00001 0.00000 -0.00057 -0.00057 0.50498 D70 -2.42496 -0.00035 0.00000 -0.01788 -0.01790 -2.44286 D71 -0.28080 0.00017 0.00000 0.00439 0.00436 -0.27644 D72 2.63440 0.00055 0.00000 0.02289 0.02288 2.65728 D73 2.72176 0.00035 0.00000 0.01255 0.01250 2.73425 D74 -0.24506 -0.00016 0.00000 -0.00425 -0.00423 -0.24929 D75 -0.13723 0.00012 0.00000 0.00095 0.00096 -0.13627 D76 2.98069 0.00017 0.00000 0.00411 0.00412 2.98481 D77 1.19572 -0.00012 0.00000 0.00113 0.00112 1.19684 D78 -1.96954 -0.00008 0.00000 0.00429 0.00428 -1.96526 D79 -2.72765 0.00005 0.00000 0.00380 0.00380 -2.72385 D80 0.39027 0.00009 0.00000 0.00696 0.00696 0.39723 D81 0.00939 -0.00008 0.00000 -0.00437 -0.00436 0.00503 D82 -3.13421 -0.00007 0.00000 -0.00330 -0.00330 -3.13752 D83 -3.13768 -0.00003 0.00000 -0.00155 -0.00154 -3.13922 D84 0.00190 -0.00002 0.00000 -0.00048 -0.00048 0.00142 D85 -3.09607 -0.00004 0.00000 -0.00281 -0.00281 -3.09888 D86 0.04569 -0.00004 0.00000 -0.00288 -0.00288 0.04281 D87 0.04762 -0.00004 0.00000 -0.00392 -0.00392 0.04370 D88 -3.09380 -0.00004 0.00000 -0.00400 -0.00399 -3.09779 D89 -3.13964 0.00001 0.00000 0.00048 0.00048 -3.13916 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00056 0.00056 0.00234 D92 -3.13644 -0.00000 0.00000 -0.00023 -0.00023 -3.13667 D93 3.14007 0.00000 0.00000 -0.00001 -0.00000 3.14006 D94 -0.00081 -0.00002 0.00000 -0.00092 -0.00092 -0.00174 D95 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D96 3.14094 -0.00002 0.00000 -0.00100 -0.00100 3.13995 D97 -0.00109 -0.00001 0.00000 -0.00046 -0.00046 -0.00154 D98 -3.14108 -0.00001 0.00000 -0.00050 -0.00050 -3.14158 D99 3.13719 0.00001 0.00000 0.00032 0.00032 3.13751 D100 -0.00280 0.00001 0.00000 0.00028 0.00027 -0.00253 D101 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 D102 -3.14062 -0.00000 0.00000 -0.00018 -0.00018 -3.14080 D103 3.13994 -0.00000 0.00000 -0.00008 -0.00008 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00014 -0.00014 -0.00076 D105 0.00048 0.00001 0.00000 0.00058 0.00058 0.00106 D106 3.14145 0.00001 0.00000 0.00059 0.00059 -3.14115 D107 3.14103 0.00001 0.00000 0.00065 0.00065 -3.14151 D108 -0.00118 0.00001 0.00000 0.00065 0.00065 -0.00053 D109 0.00025 -0.00001 0.00000 -0.00049 -0.00049 -0.00024 D110 3.14112 0.00001 0.00000 0.00045 0.00045 3.14156 D111 -3.14072 -0.00001 0.00000 -0.00049 -0.00049 -3.14121 D112 0.00015 0.00001 0.00000 0.00044 0.00044 0.00059 Item Value Threshold Converged? Maximum Force 0.015155 0.000002 NO RMS Force 0.001244 0.000001 NO Maximum Displacement 0.119198 0.000006 NO RMS Displacement 0.017050 0.000004 NO Predicted change in Energy=-3.538379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651972 5.317746 7.276696 2 9 0 -1.147413 7.895989 3.751025 3 9 0 3.794105 9.735695 3.870123 4 8 0 3.125961 5.697117 4.869079 5 1 0 3.393515 5.435927 3.961862 6 7 0 5.385122 7.345022 0.992945 7 7 0 4.552826 5.965924 2.556258 8 7 0 5.025422 7.099163 3.132183 9 7 0 1.998403 7.562245 8.461889 10 7 0 -0.378958 9.335940 15.471777 11 6 0 4.785725 6.163845 1.273354 12 6 0 5.515798 7.906299 2.181536 13 6 0 4.927659 7.277185 4.571351 14 6 0 3.512631 7.011279 5.047207 15 6 0 2.367842 8.057151 4.893498 16 6 0 1.028562 7.533604 4.526676 17 6 0 0.063892 8.363128 4.095444 18 6 0 0.250279 9.797075 4.226011 19 6 0 1.525273 10.216342 4.191379 20 6 0 2.570837 9.414231 4.352920 21 6 0 3.004266 7.643907 6.274018 22 6 0 2.250910 6.954829 7.341850 23 6 0 1.028395 5.511111 8.862926 24 6 0 1.304605 6.759096 9.341502 25 6 0 0.937062 7.296650 10.664300 26 6 0 0.277503 6.509324 11.614871 27 6 0 -0.063600 7.027998 12.850694 28 6 0 0.254455 8.354824 13.158747 29 6 0 0.914848 9.150976 12.218913 30 6 0 1.250476 8.622011 10.985017 31 6 0 -0.096314 8.896472 14.438953 32 1 0 4.516440 5.432725 0.524380 33 1 0 5.943831 8.873965 2.397300 34 1 0 0.833870 6.474060 4.622438 35 1 0 -0.599977 10.408147 4.522279 36 1 0 3.605751 8.449237 6.681679 37 1 0 0.501987 4.702157 9.346819 38 1 0 0.026878 5.478258 11.394348 39 1 0 -0.574293 6.410072 13.580075 40 1 0 1.161468 10.179060 12.458315 41 1 0 1.761996 9.231865 10.251450 42 1 0 5.266348 8.278917 4.815473 43 1 0 5.578640 6.549426 5.061443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187894 0.000000 3 F 5.975930 5.274210 0.000000 4 O 2.848365 4.934249 4.213602 0.000000 5 H 3.746340 5.168790 4.319363 0.981248 0.000000 6 N 7.584971 7.112284 4.065072 4.779520 4.052852 7 N 5.578317 6.135580 4.063628 2.730813 1.897530 8 N 5.632992 6.254741 3.001999 2.930954 2.473427 9 N 2.561733 5.674486 5.388205 4.202187 5.168928 10 N 9.350397 11.833850 12.335827 11.744901 12.724771 11 C 6.824691 6.658927 4.525995 3.987718 3.113871 12 C 6.898580 6.845566 3.026919 4.220746 3.711655 13 C 4.678506 6.161360 2.796594 2.414823 2.472915 14 C 3.361655 4.917196 2.981140 1.381400 1.916741 15 C 3.700870 3.699762 2.428792 2.478931 2.964923 16 C 3.586262 2.338337 3.595621 2.808738 3.211273 17 C 4.681529 1.343169 3.981104 4.133085 4.435396 18 C 5.597839 2.406923 3.562179 5.049033 5.382315 19 C 5.790637 3.566679 2.341330 4.841991 5.137643 20 C 5.116050 4.061123 1.353815 3.793615 4.081254 21 C 2.871426 4.864718 3.283007 2.403883 3.220677 22 C 1.744423 5.032734 4.708243 2.908977 3.877748 23 C 1.715332 6.045934 7.101010 4.514997 5.442414 24 C 2.541963 6.209537 6.707737 4.944462 5.920713 25 C 3.987858 7.245524 7.763535 6.397997 7.376931 26 C 4.704125 8.111307 9.097092 7.367435 8.332482 27 C 6.077631 9.205000 10.142197 8.697742 9.669419 28 C 6.765754 9.522658 10.035660 9.166655 10.146742 29 C 6.297818 8.805285 8.850667 8.416544 9.387453 30 C 4.983072 7.655561 7.637542 7.033999 8.004277 31 C 8.195225 10.785990 11.293353 10.592517 11.572541 32 H 7.335677 6.968367 5.498301 4.569436 3.616248 33 H 7.407782 7.285241 2.744650 4.913496 4.557638 34 H 3.008560 2.589735 4.468471 2.432726 2.840047 35 H 6.210497 2.684298 4.492823 6.016369 6.401955 36 H 3.738654 5.611362 3.097628 3.330147 4.064787 37 H 2.446799 6.650865 8.134418 5.284444 6.156063 38 H 4.429645 8.102146 9.430362 7.227126 8.159527 39 H 6.773627 9.957241 11.154633 9.491135 10.449999 40 H 7.121948 9.293021 8.993575 9.030146 9.983439 41 H 4.917478 7.246016 6.715999 6.582154 7.525285 42 H 5.281085 6.512757 2.276705 3.354075 3.509807 43 H 4.673660 6.983567 3.841369 2.603664 2.687699 6 7 8 9 10 6 N 0.000000 7 N 2.244677 0.000000 8 N 2.183156 1.356196 0.000000 9 N 8.203791 6.629464 6.146792 0.000000 10 N 15.710664 14.229903 13.655624 7.611594 0.000000 11 C 1.353914 1.318810 2.094641 7.835798 15.437985 12 C 1.320930 2.198360 1.340025 7.206475 14.608988 13 C 3.608167 2.433209 1.453429 4.878328 12.297070 14 C 4.478242 2.894754 2.442043 3.775779 11.367505 15 C 4.982512 3.822313 3.329069 3.621441 11.003645 16 C 5.612703 4.331352 4.255378 4.053063 11.181447 17 C 6.243199 5.316598 5.209823 4.842478 11.426436 18 C 6.544608 5.998142 5.592600 5.098340 11.272792 19 C 5.776928 5.468616 4.805179 5.050282 11.473822 20 C 4.846778 4.364298 3.588137 4.543254 11.503756 21 C 5.800650 4.362958 3.775307 2.409400 9.945248 22 C 7.091131 5.401726 5.043813 1.298923 8.870265 23 C 9.180463 7.238959 7.165162 2.304105 7.764462 24 C 9.310872 7.564364 7.246776 1.378450 6.859649 25 C 10.645312 8.976910 8.572425 2.459186 5.385393 26 C 11.815730 10.031557 9.738924 3.743185 4.826637 27 C 13.053554 11.332025 10.970536 4.878410 3.506583 28 C 13.241986 11.687413 11.174561 5.072476 2.591120 29 C 12.217495 10.804922 10.182113 4.220590 3.505606 30 C 10.888870 9.434208 8.845127 2.837018 4.826569 31 C 14.603023 13.092022 12.542151 6.472503 1.157474 32 H 2.151985 2.100989 3.136353 8.595314 16.205699 33 H 2.149892 3.227517 2.129190 7.352975 14.530417 34 H 5.886060 4.284617 4.492296 4.157123 11.285808 35 H 7.593441 7.081665 6.672845 5.511014 11.004089 36 H 6.061943 4.907433 4.054268 2.557239 9.691747 37 H 10.030801 8.007379 8.051634 3.347009 7.730661 38 H 11.848408 9.941522 9.791636 4.102344 5.627774 39 H 13.957959 12.165902 11.873925 5.843124 3.489612 40 H 12.542956 11.282843 10.554271 4.849701 3.487795 41 H 10.119641 8.813120 8.116793 2.458871 5.643255 42 H 3.936748 3.311058 2.069621 4.948680 12.105519 43 H 4.150072 2.769245 2.080938 5.040529 12.313923 11 12 13 14 15 11 C 0.000000 12 C 2.096175 0.000000 13 C 3.483742 2.540258 0.000000 14 C 4.071963 3.609128 1.516393 0.000000 15 C 4.747232 4.157778 2.695327 1.558210 0.000000 16 C 5.155252 5.076797 3.907775 2.591212 1.484026 17 C 5.924251 5.796120 5.006195 3.824546 2.457376 18 C 6.518344 5.956559 5.324189 4.367832 2.820806 19 C 5.963904 5.029916 4.512123 3.867100 2.421776 20 C 4.995445 3.957469 3.188932 2.672674 1.474821 21 C 5.510973 4.808851 2.594802 1.470958 1.575323 22 C 6.624017 6.180100 3.865820 2.619258 2.687604 23 C 8.493833 8.397302 6.061427 4.793918 4.902326 24 C 8.807244 8.385424 6.012427 4.835281 4.753963 25 C 10.212018 9.658870 7.283492 6.186010 5.993967 26 C 11.286736 10.880215 8.474948 7.338408 7.207090 27 C 12.581634 12.071952 9.670692 8.583945 8.383796 28 C 12.907184 12.181218 9.835829 8.844090 8.536356 29 C 11.987990 11.111566 8.837361 7.922130 7.547804 30 C 10.623416 9.808490 7.514342 6.555104 6.218856 31 C 14.305054 13.517415 11.190709 10.236373 9.894050 32 H 1.080746 3.140613 4.466443 4.894428 5.531119 33 H 3.154237 1.079881 2.882500 4.049979 4.436877 34 H 5.189390 5.470810 4.172138 2.764923 2.220973 35 H 7.587846 7.010066 6.352960 5.359833 3.804332 36 H 5.988768 4.918775 2.752205 2.178966 2.209919 37 H 9.255690 9.313759 7.001603 5.734343 5.879581 38 H 11.204962 10.995432 8.591105 7.401812 7.375083 39 H 13.425566 13.009788 10.591528 9.480202 9.318028 40 H 12.424192 11.390251 9.209195 8.395673 7.948855 41 H 9.958007 8.998425 6.790119 5.922826 5.518573 42 H 4.153449 2.671833 1.085252 2.176265 2.908024 43 H 3.889345 3.184167 1.092520 2.117050 3.551150 16 17 18 19 20 16 C 0.000000 17 C 1.343376 0.000000 18 C 2.412348 1.451892 0.000000 19 C 2.748860 2.362041 1.342607 0.000000 20 C 2.438352 2.730546 2.355348 1.327661 0.000000 21 C 2.639845 3.729513 4.051532 3.625221 2.648117 22 C 3.123191 4.159989 4.667905 4.592329 3.883905 23 C 4.784720 5.638542 6.362070 6.649018 6.160652 24 C 4.884528 5.624359 6.042282 6.206852 5.791290 25 C 6.142877 6.711905 6.940847 7.125258 6.854698 26 C 7.201094 7.747516 8.087355 8.390897 8.150693 27 C 8.410572 8.857382 9.063744 9.363428 9.211217 28 C 8.705533 9.065311 9.048419 9.246293 9.166819 29 C 7.861255 8.205826 8.046464 8.120894 8.042726 30 C 6.553170 6.995800 6.932917 6.983618 6.808500 31 C 10.068564 10.358489 10.258431 10.458698 10.445565 32 H 5.709410 6.415991 7.137909 6.728815 5.856234 33 H 5.521836 6.141524 6.050854 4.954225 3.936168 34 H 1.081531 2.106933 3.397081 3.829952 3.425537 35 H 3.303809 2.192034 1.088173 2.159392 3.327254 36 H 3.482001 4.386433 4.371060 3.694949 2.724955 37 H 5.614994 6.416509 7.228017 7.617869 7.170970 38 H 7.238283 7.848430 8.371807 8.750851 8.458447 39 H 9.262586 9.704635 9.982496 10.346182 10.200843 40 H 8.362236 8.627856 8.291382 8.275021 8.262488 41 H 6.016232 6.444740 6.237842 6.144078 5.956520 42 H 4.312508 5.252721 5.273823 4.258961 2.961194 43 H 4.685915 5.885160 6.295760 5.534715 4.213786 21 22 23 24 25 21 C 0.000000 22 C 1.477376 0.000000 23 C 3.892985 2.427455 0.000000 24 C 3.616794 2.220903 1.364842 0.000000 25 C 4.865027 3.589109 2.537999 1.474397 0.000000 26 C 6.103051 4.727739 3.022163 2.507096 1.399460 27 C 7.283118 5.975757 4.404054 3.776072 2.419467 28 C 7.447575 6.307306 5.209585 4.268551 2.794272 29 C 6.479097 5.513063 4.952187 3.761980 2.419885 30 C 5.121130 4.129531 3.772306 2.484859 1.399168 31 C 8.823190 7.723231 6.619495 5.702189 4.227920 32 H 6.343054 7.343523 9.039024 9.477171 10.913484 33 H 5.018269 6.462919 8.790598 8.614930 9.792800 34 H 2.967639 3.103924 4.352797 4.751042 6.098474 35 H 4.868284 5.291781 6.743425 6.337817 7.054667 36 H 1.084679 2.122422 4.475845 3.902116 4.930681 37 H 4.935322 3.486139 1.079660 2.207991 2.942183 38 H 6.306556 4.852764 2.722538 2.736295 2.160545 39 H 8.228420 6.869788 5.062434 4.649471 3.401759 40 H 6.933140 6.144978 5.893579 4.629381 3.402519 41 H 4.459238 3.726889 4.038587 2.674285 2.143833 42 H 2.765430 4.150742 6.480962 6.204047 7.342774 43 H 3.048873 4.054429 6.019477 6.052292 7.314000 26 27 28 29 30 26 C 0.000000 27 C 1.382979 0.000000 28 C 2.406233 1.398758 0.000000 29 C 2.783775 2.421476 1.397593 0.000000 30 C 2.409739 2.783599 2.405941 1.383817 0.000000 31 C 3.716672 2.452516 1.433648 2.452712 3.717371 32 H 11.921688 13.246119 13.650290 12.789017 11.413281 33 H 11.075306 12.197141 12.183893 11.037729 9.789787 34 H 7.014621 8.295570 8.760227 8.054742 6.728273 35 H 8.140987 9.004199 8.918227 7.944391 6.955677 36 H 6.259144 7.317158 7.293320 6.196317 4.908756 37 H 2.908661 4.243414 5.285267 5.311438 4.313837 38 H 1.083762 2.128573 3.382238 3.867462 3.398224 39 H 2.144163 1.083806 2.155551 3.403360 3.867400 40 H 3.867784 3.403520 2.154325 1.084016 2.145444 41 H 3.387458 3.865993 3.390319 2.143622 1.082449 42 H 8.616951 9.723061 9.733194 8.631741 7.369410 43 H 8.429181 9.629971 9.857624 8.930196 7.623473 31 32 33 34 35 31 C 0.000000 32 H 15.062881 0.000000 33 H 13.471646 4.169821 0.000000 34 H 10.153683 5.607119 6.068153 0.000000 35 H 10.043867 8.180205 7.049161 4.188436 0.000000 36 H 8.607008 6.916721 4.899277 3.978081 5.117469 37 H 6.624204 9.720339 9.762861 5.056635 7.553068 38 H 4.579191 11.760716 11.291059 6.892142 8.480689 39 H 2.673634 14.047133 13.176158 9.067870 9.900956 40 H 2.673943 13.274123 11.215983 8.673829 8.132395 41 H 4.593581 10.799829 8.905251 6.336614 6.307611 42 H 11.034078 5.203523 2.580818 4.789743 6.247668 43 H 11.209435 4.791683 3.554504 4.765632 7.304501 36 37 38 39 40 36 H 0.000000 37 H 5.547696 0.000000 38 H 6.621502 2.240633 0.000000 39 H 8.319785 4.689969 2.450936 0.000000 40 H 6.506637 6.333466 4.951450 4.298427 0.000000 41 H 4.093311 4.787926 4.290270 4.949799 2.475493 42 H 2.503861 7.485015 8.864386 10.696912 8.881082 43 H 3.182254 6.895597 8.489708 10.509286 9.348763 41 42 43 41 H 0.000000 42 H 6.537464 0.000000 43 H 6.978425 1.774589 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174991 0.0636581 0.0615190 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4016585569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.018150 -0.008880 0.006927 Rot= 1.000000 0.000202 -0.000112 -0.000828 Ang= 0.10 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3329 3249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1941. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3337 2653. Error on total polarization charges = 0.01041 SCF Done: E(RCAM-B3LYP) = -1754.11959136 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000484565 -0.000468880 -0.000032329 2 9 -0.000770553 -0.000452385 -0.000001611 3 9 -0.000297374 -0.001171032 0.000411000 4 8 0.000031142 0.000214658 0.001002217 5 1 0.000024120 0.000094232 -0.000280667 6 7 0.000563405 0.000411009 -0.001750438 7 7 -0.000593403 0.000149951 0.000780834 8 7 0.000283948 -0.000889323 -0.001437509 9 7 -0.000020311 0.000083254 0.000649184 10 7 -0.000060397 -0.000002476 0.000209338 11 6 0.000897644 0.001489162 0.001319497 12 6 -0.001139233 -0.000875443 0.000449981 13 6 -0.000759129 -0.000004098 -0.000179417 14 6 0.000302987 -0.001312775 0.000436426 15 6 -0.000479293 0.002495739 -0.001234141 16 6 0.000197241 -0.000615638 0.000060430 17 6 0.000929706 0.001397395 0.000442965 18 6 -0.000818317 -0.002213878 -0.000364638 19 6 0.000240449 0.003608001 -0.000146648 20 6 0.001084965 -0.002565052 0.000545987 21 6 0.000220738 -0.000924933 0.000435399 22 6 -0.000772631 -0.000291683 -0.000107376 23 6 -0.000092488 0.000330172 -0.000339367 24 6 0.000323531 0.000369726 -0.000135326 25 6 0.000118963 0.000338169 0.000009835 26 6 0.000046076 -0.000054675 -0.000251650 27 6 -0.000055311 0.000235151 0.000348772 28 6 -0.000056622 -0.000267101 -0.000002645 29 6 -0.000089319 0.000281079 0.000394267 30 6 -0.000038506 -0.000623832 -0.000301633 31 6 0.000087429 0.000097291 -0.000276090 32 1 0.000040717 0.000148243 0.000109946 33 1 0.000085022 -0.000029421 -0.000115855 34 1 -0.000005949 0.000107359 -0.000095661 35 1 0.000017759 0.000062363 -0.000127087 36 1 0.000045653 0.000091250 -0.000221912 37 1 0.000048119 -0.000021484 -0.000222729 38 1 -0.000002286 0.000077490 0.000034015 39 1 0.000028908 0.000040951 -0.000033366 40 1 -0.000016909 -0.000099366 -0.000022260 41 1 0.000018080 0.000041821 -0.000014547 42 1 -0.000189884 0.000536801 -0.000183340 43 1 0.000136748 0.000182208 0.000238150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608001 RMS 0.000705120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204115 RMS 0.000491708 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 Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-3.54D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 5.0454D-01 2.6264D-01 Trust test= 8.08D-01 RLast= 8.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00984 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01581 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01788 0.01803 0.01901 0.01936 Eigenvalues --- 0.02032 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02289 0.02397 0.02495 Eigenvalues --- 0.02516 0.02525 0.02546 0.02574 0.02596 Eigenvalues --- 0.02740 0.02842 0.04533 0.04562 0.05091 Eigenvalues --- 0.05633 0.09115 0.09210 0.11222 0.12633 Eigenvalues --- 0.14667 0.15744 0.15905 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.17668 0.19659 0.20476 0.21524 Eigenvalues --- 0.22024 0.22121 0.22744 0.22960 0.23307 Eigenvalues --- 0.23450 0.23828 0.23962 0.24206 0.24466 Eigenvalues --- 0.24588 0.24914 0.24972 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30303 0.30380 0.30629 Eigenvalues --- 0.30886 0.32455 0.33271 0.34146 0.34711 Eigenvalues --- 0.34894 0.34997 0.35229 0.35315 0.35397 Eigenvalues --- 0.35458 0.35472 0.35584 0.35735 0.35812 Eigenvalues --- 0.35948 0.35975 0.36000 0.36426 0.37859 Eigenvalues --- 0.40357 0.42112 0.42738 0.45962 0.46125 Eigenvalues --- 0.47019 0.47078 0.48026 0.48520 0.48880 Eigenvalues --- 0.49909 0.50216 0.51706 0.51938 0.53608 Eigenvalues --- 0.55135 0.55247 0.56699 0.58657 0.60395 Eigenvalues --- 0.62233 0.64810 1.29574 RFO step: Lambda=-2.34802497D-04 EMin= 5.42821944D-03 Quartic linear search produced a step of -0.15559. Iteration 1 RMS(Cart)= 0.02285811 RMS(Int)= 0.00010034 Iteration 2 RMS(Cart)= 0.00025177 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 3.29648 -0.00012 0.00002 -0.00034 -0.00032 3.29616 R2 3.24151 -0.00010 0.00035 -0.00137 -0.00102 3.24048 R3 2.53822 0.00085 -0.00074 0.00359 0.00285 2.54107 R4 2.55834 -0.00069 0.00062 -0.00306 -0.00243 2.55591 R5 1.85429 0.00024 0.00083 -0.00222 -0.00139 1.85290 R6 2.61047 -0.00040 -0.00001 -0.00067 -0.00068 2.60979 R7 2.55853 -0.00028 -0.00055 0.00134 0.00079 2.55932 R8 2.49620 -0.00021 -0.00103 0.00299 0.00196 2.49816 R9 2.56284 -0.00141 -0.00017 -0.00172 -0.00189 2.56095 R10 2.49219 0.00030 0.00022 -0.00029 -0.00007 2.49212 R11 2.53228 -0.00008 0.00079 -0.00264 -0.00185 2.53044 R12 2.74658 0.00060 -0.00030 0.00227 0.00197 2.74855 R13 2.45461 0.00032 -0.00026 0.00125 0.00098 2.45559 R14 2.60489 -0.00060 -0.00055 0.00072 0.00016 2.60506 R15 2.18731 0.00020 -0.00176 0.00569 0.00392 2.19123 R16 2.04231 -0.00019 0.00001 -0.00046 -0.00046 2.04186 R17 2.04068 -0.00002 0.00009 -0.00031 -0.00022 2.04046 R18 2.86557 -0.00019 0.00004 -0.00065 -0.00061 2.86496 R19 2.05083 0.00040 0.00029 0.00003 0.00032 2.05115 R20 2.06456 0.00007 0.00044 -0.00121 -0.00078 2.06379 R21 2.94459 -0.00058 -0.00104 0.00268 0.00164 2.94623 R22 2.77971 -0.00010 0.00059 -0.00255 -0.00194 2.77777 R23 2.80440 -0.00049 0.00055 -0.00332 -0.00277 2.80163 R24 2.78701 -0.00191 0.00031 -0.00581 -0.00549 2.78152 R25 2.97693 0.00080 -0.00029 0.00282 0.00252 2.97945 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53843 R27 2.04380 -0.00011 0.00004 -0.00037 -0.00034 2.04346 R28 2.74368 -0.00050 0.00041 -0.00212 -0.00171 2.74197 R29 2.53716 0.00149 -0.00063 0.00437 0.00374 2.54090 R30 2.05635 -0.00001 0.00007 -0.00026 -0.00019 2.05616 R31 2.50891 0.00182 -0.00069 0.00473 0.00404 2.51296 R32 2.79184 -0.00008 -0.00003 -0.00008 -0.00011 2.79172 R33 2.04975 0.00001 0.00022 -0.00066 -0.00044 2.04930 R34 2.57918 0.00026 0.00007 0.00017 0.00024 2.57942 R35 2.04026 -0.00011 0.00009 -0.00053 -0.00044 2.03982 R36 2.78621 0.00011 -0.00004 0.00039 0.00035 2.78656 R37 2.64460 0.00003 -0.00027 0.00092 0.00064 2.64524 R38 2.64404 -0.00037 -0.00036 0.00044 0.00008 2.64412 R39 2.61345 0.00032 0.00019 -0.00003 0.00016 2.61361 R40 2.04801 -0.00008 0.00027 -0.00104 -0.00077 2.04724 R41 2.64327 -0.00021 -0.00028 0.00050 0.00022 2.64349 R42 2.04810 -0.00006 0.00015 -0.00062 -0.00047 2.04763 R43 2.64107 -0.00008 -0.00018 0.00042 0.00024 2.64131 R44 2.70920 -0.00003 0.00025 -0.00085 -0.00060 2.70860 R45 2.61504 0.00038 0.00022 -0.00003 0.00018 2.61522 R46 2.04849 -0.00010 0.00012 -0.00063 -0.00051 2.04799 R47 2.04553 0.00004 0.00017 -0.00044 -0.00027 2.04527 A1 1.55528 -0.00048 -0.00081 0.00095 0.00013 1.55541 A2 1.87143 -0.00026 0.00009 -0.00164 -0.00155 1.86988 A3 1.80096 -0.00167 -0.00095 -0.00269 -0.00364 1.79732 A4 1.79893 -0.00094 -0.00089 -0.00072 -0.00162 1.79731 A5 1.90664 0.00027 -0.00030 0.00149 0.00119 1.90783 A6 2.09371 0.00061 -0.00020 0.00281 0.00261 2.09632 A7 2.28274 -0.00087 0.00049 -0.00435 -0.00386 2.27887 A8 1.95586 -0.00025 0.00006 -0.00104 -0.00099 1.95487 A9 1.99389 0.00148 0.00134 0.00135 0.00269 1.99658 A10 2.16152 -0.00076 -0.00091 -0.00005 -0.00096 2.16056 A11 2.12777 -0.00071 -0.00043 -0.00129 -0.00172 2.12605 A12 1.92433 0.00086 0.00079 0.00059 0.00138 1.92570 A13 2.21399 -0.00056 -0.00082 0.00040 -0.00044 2.21355 A14 2.14485 -0.00030 0.00002 -0.00094 -0.00092 2.14393 A15 1.93052 0.00109 0.00083 0.00168 0.00249 1.93302 A16 1.89105 -0.00068 -0.00079 -0.00400 -0.00479 1.88626 A17 1.89918 0.00007 -0.00009 0.00530 0.00519 1.90437 A18 1.96329 -0.00050 -0.00083 -0.00258 -0.00341 1.95988 A19 1.87386 -0.00014 0.00033 0.00175 0.00206 1.87592 A20 1.90498 0.00018 0.00059 -0.00183 -0.00123 1.90376 A21 1.96877 0.00103 -0.00028 0.00612 0.00583 1.97461 A22 2.00442 0.00068 0.00179 -0.00071 0.00108 2.00550 A23 2.00419 -0.00037 -0.00070 0.00052 -0.00019 2.00400 A24 2.13758 -0.00180 -0.00105 -0.00880 -0.00985 2.12773 A25 2.10459 -0.00045 0.00038 -0.00109 -0.00072 2.10388 A26 2.03825 0.00053 0.00033 0.00267 0.00300 2.04125 A27 2.15634 -0.00108 -0.00140 -0.00624 -0.00762 2.14872 A28 1.93718 0.00051 0.00026 0.00151 0.00176 1.93894 A29 2.08135 -0.00006 0.00064 -0.00086 -0.00022 2.08113 A30 2.10248 -0.00020 -0.00028 0.00304 0.00275 2.10524 A31 2.10547 -0.00047 -0.00022 -0.00188 -0.00211 2.10336 A32 2.07852 0.00029 0.00029 0.00064 0.00093 2.07945 A33 2.09913 0.00019 -0.00007 0.00125 0.00118 2.10031 A34 2.11198 -0.00047 0.00007 -0.00181 -0.00174 2.11024 A35 2.07410 -0.00001 0.00000 -0.00005 -0.00005 2.07405 A36 2.08152 0.00049 -0.00019 0.00238 0.00219 2.08371 A37 2.01309 0.00065 -0.00026 0.00432 0.00406 2.01715 A38 2.07008 -0.00026 -0.00010 -0.00115 -0.00124 2.06883 A39 2.18178 -0.00038 -0.00018 -0.00145 -0.00163 2.18014 A40 2.16044 -0.00220 0.00104 -0.00979 -0.00875 2.15169 A41 2.06414 -0.00196 -0.00066 -0.00482 -0.00547 2.05867 A42 2.12320 0.00075 0.00106 -0.00117 -0.00010 2.12310 A43 2.08532 0.00120 -0.00076 0.00621 0.00546 2.09078 A44 2.18763 0.00073 0.00002 0.00006 0.00007 2.18770 A45 2.02765 -0.00077 0.00071 -0.00211 -0.00141 2.02624 A46 2.15287 0.00102 0.00103 -0.00218 -0.00115 2.15171 A47 1.93759 -0.00101 -0.00051 -0.00139 -0.00190 1.93569 A48 1.93630 0.00012 -0.00059 0.00292 0.00233 1.93863 A49 1.98703 0.00046 0.00058 -0.00026 0.00031 1.98733 A50 2.19667 -0.00026 0.00001 -0.00100 -0.00098 2.19569 A51 2.09933 -0.00020 -0.00060 0.00117 0.00056 2.09989 A52 1.93239 0.00041 0.00065 -0.00063 -0.00000 1.93238 A53 2.10278 -0.00041 -0.00001 -0.00174 -0.00175 2.10103 A54 2.24802 -0.00000 -0.00063 0.00236 0.00172 2.24974 A55 1.99420 -0.00014 -0.00049 0.00093 0.00043 1.99463 A56 2.07778 -0.00007 -0.00030 0.00078 0.00048 2.07827 A57 2.21120 0.00021 0.00079 -0.00171 -0.00092 2.21028 A58 2.11972 0.00016 0.00063 -0.00143 -0.00080 2.11892 A59 2.08883 -0.00004 -0.00027 0.00071 0.00044 2.08927 A60 2.07463 -0.00011 -0.00036 0.00073 0.00036 2.07500 A61 2.10856 0.00006 0.00023 -0.00049 -0.00026 2.10830 A62 2.10135 -0.00001 -0.00041 0.00131 0.00090 2.10225 A63 2.07327 -0.00006 0.00018 -0.00082 -0.00064 2.07263 A64 2.09033 -0.00001 0.00039 -0.00124 -0.00085 2.08948 A65 2.09875 0.00001 0.00041 -0.00122 -0.00081 2.09794 A66 2.09411 -0.00001 -0.00079 0.00245 0.00166 2.09577 A67 2.09406 -0.00003 -0.00086 0.00260 0.00174 2.09580 A68 2.09371 0.00008 0.00033 -0.00079 -0.00046 2.09326 A69 2.09541 -0.00005 0.00052 -0.00181 -0.00128 2.09413 A70 2.09032 -0.00001 0.00066 -0.00216 -0.00150 2.08882 A71 2.09354 0.00001 -0.00083 0.00267 0.00184 2.09537 A72 2.09933 0.00001 0.00017 -0.00051 -0.00034 2.09899 A73 2.10848 0.00011 -0.00006 0.00056 0.00050 2.10898 A74 2.07624 -0.00003 -0.00063 0.00194 0.00130 2.07754 A75 2.09847 -0.00008 0.00070 -0.00250 -0.00180 2.09667 A76 3.14360 -0.00018 -0.00045 -0.00768 -0.00813 3.13546 A77 3.14113 0.00004 0.00015 0.00177 0.00191 3.14304 D1 0.00530 0.00026 0.00122 0.00811 0.00934 0.01463 D2 3.12752 0.00013 0.00075 0.00266 0.00341 3.13093 D3 -0.00560 -0.00023 -0.00102 -0.00763 -0.00866 -0.01426 D4 3.13840 -0.00008 -0.00063 -0.00249 -0.00313 3.13527 D5 -0.80125 0.00024 0.00038 0.00024 0.00063 -0.80062 D6 1.76041 -0.00054 0.00068 -0.00790 -0.00724 1.75317 D7 2.97931 0.00011 0.00101 -0.00677 -0.00576 2.97356 D8 -0.00870 0.00003 -0.00002 0.00133 0.00131 -0.00739 D9 3.13574 -0.00008 -0.00039 -0.00209 -0.00247 3.13327 D10 0.00551 0.00012 0.00070 0.00251 0.00320 0.00871 D11 -3.13011 -0.00009 0.00161 -0.00782 -0.00621 -3.13633 D12 -0.00418 0.00024 0.00104 0.00578 0.00682 0.00264 D13 3.12342 0.00014 0.00072 0.00253 0.00324 3.12666 D14 0.00809 -0.00016 -0.00063 -0.00442 -0.00505 0.00304 D15 -3.13629 -0.00005 -0.00027 -0.00107 -0.00135 -3.13764 D16 -0.00095 -0.00024 -0.00114 -0.00541 -0.00655 -0.00751 D17 3.13495 -0.00003 -0.00201 0.00443 0.00242 3.13737 D18 -3.12654 -0.00014 -0.00077 -0.00178 -0.00255 -3.12909 D19 0.00937 0.00006 -0.00164 0.00807 0.00642 0.01579 D20 -0.88389 -0.00023 -0.00296 0.00689 0.00393 -0.87996 D21 -3.04338 0.00015 -0.00193 0.01172 0.00979 -3.03359 D22 1.17053 0.00028 -0.00213 0.01320 0.01108 1.18161 D23 2.24025 -0.00034 -0.00336 0.00291 -0.00045 2.23980 D24 0.08077 0.00004 -0.00233 0.00774 0.00541 0.08618 D25 -1.98851 0.00017 -0.00253 0.00922 0.00669 -1.98181 D26 -0.00343 -0.00021 -0.00107 -0.00619 -0.00726 -0.01069 D27 -3.12685 -0.00009 -0.00063 -0.00105 -0.00167 -3.12852 D28 -0.00106 0.00003 0.00025 0.00010 0.00035 -0.00071 D29 3.14141 0.00006 0.00040 0.00214 0.00254 -3.13924 D30 1.13810 0.00044 0.00085 0.01563 0.01648 1.15458 D31 -1.37315 0.00024 -0.00057 0.02086 0.02029 -1.35286 D32 -2.68337 0.00065 -0.00029 0.02398 0.02369 -2.65967 D33 -3.02778 -0.00000 -0.00015 0.00991 0.00976 -3.01803 D34 0.74414 -0.00021 -0.00157 0.01514 0.01357 0.75772 D35 -0.56607 0.00021 -0.00129 0.01826 0.01697 -0.54910 D36 -0.93178 -0.00017 0.00030 0.00725 0.00754 -0.92424 D37 2.84015 -0.00037 -0.00112 0.01248 0.01136 2.85151 D38 1.52993 0.00004 -0.00084 0.01560 0.01476 1.54469 D39 -0.04040 -0.00017 -0.00231 0.00435 0.00204 -0.03836 D40 -2.56604 -0.00030 -0.00098 0.00739 0.00641 -2.55963 D41 2.45923 0.00013 -0.00156 0.00116 -0.00039 2.45884 D42 -0.06641 0.00000 -0.00023 0.00420 0.00398 -0.06243 D43 0.10557 -0.00025 -0.00134 -0.00157 -0.00291 0.10266 D44 2.66779 -0.00009 -0.00124 0.00103 -0.00022 2.66758 D45 -2.34333 -0.00097 -0.00034 -0.01207 -0.01241 -2.35574 D46 0.21889 -0.00081 -0.00024 -0.00947 -0.00971 0.20918 D47 -2.89073 0.00034 0.00118 0.00605 0.00723 -2.88349 D48 0.26379 0.00028 0.00124 0.00542 0.00667 0.27046 D49 -0.29098 -0.00010 -0.00058 0.00062 0.00005 -0.29093 D50 2.86354 -0.00016 -0.00051 -0.00001 -0.00051 2.86302 D51 2.27216 0.00025 0.00031 0.00761 0.00793 2.28009 D52 -0.85651 0.00020 0.00038 0.00698 0.00737 -0.84915 D53 0.09084 0.00029 0.00111 -0.00388 -0.00275 0.08809 D54 3.07971 0.00030 -0.00123 -0.00239 -0.00361 3.07611 D55 -2.46549 0.00012 0.00231 -0.00153 0.00078 -2.46471 D56 0.52339 0.00013 -0.00004 -0.00005 -0.00008 0.52331 D57 1.26254 -0.00029 0.00106 -0.00714 -0.00609 1.25645 D58 -2.03176 -0.00029 -0.00128 -0.00565 -0.00695 -2.03871 D59 -0.19685 0.00025 0.00076 0.00194 0.00269 -0.19416 D60 -2.55886 0.00014 0.00121 0.00144 0.00264 -2.55622 D61 2.31096 0.00088 0.00195 0.00892 0.01087 2.32183 D62 -0.05105 0.00077 0.00240 0.00842 0.01082 -0.04023 D63 3.13196 0.00010 0.00115 0.00005 0.00120 3.13316 D64 -0.20061 0.00022 0.00045 0.00318 0.00363 -0.19698 D65 -0.02271 0.00016 0.00108 0.00069 0.00177 -0.02094 D66 2.92791 0.00028 0.00038 0.00381 0.00420 2.93210 D67 -2.82342 -0.00009 -0.00059 -0.00234 -0.00293 -2.82636 D68 0.51193 -0.00007 0.00211 -0.01119 -0.00909 0.50284 D69 0.50498 -0.00016 0.00009 -0.00520 -0.00512 0.49986 D70 -2.44286 -0.00014 0.00278 -0.01405 -0.01127 -2.45413 D71 -0.27644 0.00007 -0.00068 0.00517 0.00449 -0.27195 D72 2.65728 0.00008 -0.00356 0.01476 0.01119 2.66848 D73 2.73425 -0.00017 -0.00194 -0.00090 -0.00284 2.73142 D74 -0.24929 0.00006 0.00066 -0.00214 -0.00149 -0.25078 D75 -0.13627 -0.00003 -0.00015 0.01156 0.01142 -0.12485 D76 2.98481 -0.00015 -0.00064 0.00577 0.00513 2.98994 D77 1.19684 0.00039 -0.00017 0.01157 0.01140 1.20823 D78 -1.96526 0.00027 -0.00067 0.00578 0.00511 -1.96015 D79 -2.72385 0.00008 -0.00059 0.01044 0.00984 -2.71401 D80 0.39723 -0.00005 -0.00108 0.00464 0.00356 0.40079 D81 0.00503 0.00017 0.00068 0.00601 0.00669 0.01172 D82 -3.13752 0.00013 0.00051 0.00379 0.00430 -3.13321 D83 -3.13922 0.00001 0.00024 0.00031 0.00055 -3.13867 D84 0.00142 -0.00003 0.00008 -0.00191 -0.00183 -0.00042 D85 -3.09888 -0.00006 0.00044 -0.00544 -0.00500 -3.10388 D86 0.04281 -0.00006 0.00045 -0.00548 -0.00503 0.03777 D87 0.04370 -0.00002 0.00061 -0.00312 -0.00251 0.04119 D88 -3.09779 -0.00002 0.00062 -0.00317 -0.00255 -3.10034 D89 -3.13916 -0.00000 -0.00007 0.00009 0.00001 -3.13915 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00027 0.00475 D91 0.00234 -0.00000 -0.00009 0.00013 0.00005 0.00238 D92 -3.13667 -0.00000 0.00004 -0.00027 -0.00023 -3.13690 D93 3.14006 -0.00000 0.00000 -0.00007 -0.00007 3.13999 D94 -0.00174 0.00000 0.00014 -0.00038 -0.00024 -0.00198 D95 -0.00144 -0.00000 0.00001 -0.00012 -0.00011 -0.00155 D96 3.13995 0.00000 0.00016 -0.00043 -0.00027 3.13968 D97 -0.00154 0.00001 0.00007 0.00001 0.00008 -0.00146 D98 -3.14158 0.00000 0.00008 -0.00018 -0.00010 3.14151 D99 3.13751 0.00001 -0.00005 0.00040 0.00035 3.13786 D100 -0.00253 0.00000 -0.00004 0.00022 0.00018 -0.00235 D101 -0.00017 -0.00000 0.00002 -0.00016 -0.00015 -0.00032 D102 -3.14080 -0.00001 0.00003 -0.00037 -0.00034 -3.14114 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13989 D104 -0.00076 -0.00000 0.00002 -0.00019 -0.00017 -0.00092 D105 0.00106 -0.00000 -0.00009 0.00018 0.00009 0.00115 D106 -3.14115 0.00000 -0.00009 0.00035 0.00026 -3.14089 D107 -3.14151 0.00000 -0.00010 0.00039 0.00029 -3.14122 D108 -0.00053 0.00001 -0.00010 0.00056 0.00045 -0.00007 D109 -0.00024 0.00001 0.00008 -0.00004 0.00004 -0.00020 D110 3.14156 0.00000 -0.00007 0.00028 0.00021 -3.14142 D111 -3.14121 0.00000 0.00008 -0.00021 -0.00013 -3.14134 D112 0.00059 -0.00000 -0.00007 0.00011 0.00004 0.00062 Item Value Threshold Converged? Maximum Force 0.002204 0.000002 NO RMS Force 0.000492 0.000001 NO Maximum Displacement 0.116485 0.000006 NO RMS Displacement 0.022866 0.000004 NO Predicted change in Energy=-1.284243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.671022 5.302729 7.295576 2 9 0 -1.141841 7.892188 3.763047 3 9 0 3.814722 9.684894 3.860468 4 8 0 3.129810 5.676727 4.882388 5 1 0 3.389902 5.415390 3.973839 6 7 0 5.360974 7.397317 0.987014 7 7 0 4.533315 5.989885 2.530675 8 7 0 5.013155 7.109760 3.124132 9 7 0 2.006696 7.555923 8.468393 10 7 0 -0.401498 9.346230 15.467061 11 6 0 4.762701 6.211321 1.251022 12 6 0 5.495638 7.935537 2.186926 13 6 0 4.927409 7.264432 4.567811 14 6 0 3.517930 6.990869 5.054643 15 6 0 2.374317 8.039038 4.899040 16 6 0 1.032437 7.521203 4.539612 17 6 0 0.074916 8.354646 4.100377 18 6 0 0.273070 9.787826 4.210318 19 6 0 1.551884 10.201523 4.172913 20 6 0 2.588026 9.386050 4.345483 21 6 0 3.014121 7.627498 6.280033 22 6 0 2.260618 6.943381 7.350865 23 6 0 1.035437 5.505955 8.875208 24 6 0 1.311014 6.755866 9.349471 25 6 0 0.937985 7.298500 10.668861 26 6 0 0.270911 6.514886 11.617755 27 6 0 -0.075565 7.037614 12.850465 28 6 0 0.244865 8.364602 13.155875 29 6 0 0.912698 9.157599 12.218444 30 6 0 1.253382 8.623843 10.987892 31 6 0 -0.111502 8.910907 14.432192 32 1 0 4.488084 5.494366 0.490724 33 1 0 5.928995 8.896603 2.420254 34 1 0 0.829822 6.464387 4.646426 35 1 0 -0.574729 10.409816 4.490080 36 1 0 3.618367 8.433294 6.682028 37 1 0 0.507907 4.698268 9.359470 38 1 0 0.018257 5.484358 11.399039 39 1 0 -0.591892 6.422404 13.577805 40 1 0 1.161329 10.185411 12.455714 41 1 0 1.770733 9.231308 10.256643 42 1 0 5.263036 8.265434 4.819779 43 1 0 5.586541 6.536207 5.045238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205407 0.000000 3 F 5.966472 5.271698 0.000000 4 O 2.844541 4.940465 4.192711 0.000000 5 H 3.741815 5.168719 4.292084 0.980513 0.000000 6 N 7.602697 7.087867 3.985053 4.807542 4.090756 7 N 5.600820 6.111047 3.992220 2.756528 1.928771 8 N 5.642355 6.237338 2.934238 2.948226 2.495564 9 N 2.562237 5.671564 5.388363 4.201452 5.166833 10 N 9.349781 11.817203 12.353307 11.746093 12.724794 11 C 6.849865 6.633189 4.446750 4.017330 3.151477 12 C 6.903454 6.822181 2.947282 4.238499 3.738759 13 C 4.679000 6.154472 2.756274 2.418910 2.477032 14 C 3.358968 4.918746 2.961741 1.381042 1.914853 15 C 3.704781 3.698028 2.421206 2.480234 2.961577 16 C 3.595102 2.338411 3.589416 2.813994 3.211260 17 C 4.697983 1.344677 3.976590 4.137048 4.432197 18 C 5.620426 2.407378 3.560378 5.051117 5.374827 19 C 5.810629 3.571718 2.342000 4.844274 5.130790 20 C 5.120299 4.059897 1.352527 3.786935 4.067833 21 C 2.870505 4.865932 3.275383 2.402562 3.217633 22 C 1.744254 5.034819 4.702553 2.907454 3.874835 23 C 1.714790 6.047217 7.094756 4.512003 5.438302 24 C 2.541594 6.206115 6.706483 4.942408 5.917439 25 C 3.987417 7.236602 7.766898 6.396680 7.374369 26 C 4.702219 8.098720 9.098519 7.364848 8.328652 27 C 6.075951 9.189581 10.147042 8.695786 9.666208 28 C 6.764029 9.506384 10.044483 9.165051 10.143909 29 C 6.298389 8.792959 8.863156 8.417231 9.386916 30 C 4.983715 7.646620 7.647644 7.034462 8.003489 31 C 8.193145 10.767081 11.303788 10.590788 11.569599 32 H 7.367400 6.939287 5.419329 4.600530 3.652989 33 H 7.403718 7.266957 2.676896 4.925966 4.580334 34 H 3.012485 2.589677 4.460832 2.442546 2.847241 35 H 6.244722 2.681164 4.493240 6.023259 6.397585 36 H 3.737517 5.610064 3.092937 3.328071 4.061309 37 H 2.444968 6.651523 8.126530 5.279775 6.150219 38 H 4.427531 8.090232 9.428027 7.223954 8.155143 39 H 6.770588 9.939426 11.157452 9.487749 10.445331 40 H 7.122317 9.280405 9.009398 9.030970 9.983078 41 H 4.920528 7.241762 6.730133 6.585192 7.527056 42 H 5.273496 6.502187 2.243380 3.354993 3.513829 43 H 4.681537 6.982394 3.802269 2.607826 2.688745 6 7 8 9 10 6 N 0.000000 7 N 2.246948 0.000000 8 N 2.184248 1.355197 0.000000 9 N 8.200450 6.640240 6.148089 0.000000 10 N 15.705926 14.246667 13.662656 7.614850 0.000000 11 C 1.354334 1.318773 2.092477 7.841809 15.446436 12 C 1.321970 2.197679 1.339049 7.195391 14.598913 13 C 3.609397 2.435099 1.454471 4.881606 12.309540 14 C 4.484152 2.898860 2.444731 3.775819 11.372251 15 C 4.963454 3.803874 3.313205 3.620612 11.004407 16 C 5.601119 4.317049 4.244878 4.047926 11.171214 17 C 6.209020 5.285204 5.185461 4.842447 11.419794 18 C 6.480045 5.949390 5.551599 5.110583 11.285580 19 C 5.702867 5.415143 4.758082 5.065295 11.493694 20 C 4.787861 4.314118 3.543226 4.548154 11.516438 21 C 5.794545 4.364334 3.771459 2.410177 9.950979 22 C 7.093438 5.413736 5.046724 1.299444 8.873172 23 C 9.192993 7.261022 7.174211 2.304606 7.763055 24 C 9.313664 7.580629 7.251617 1.378536 6.860582 25 C 10.644753 8.992716 8.577038 2.459769 5.386106 26 C 11.819479 10.050807 9.745993 3.743686 4.825537 27 C 13.054762 11.350664 10.977333 4.879242 3.504642 28 C 13.235988 11.701494 11.177974 5.072523 2.592867 29 C 12.207816 10.816476 10.184003 4.221975 3.509445 30 C 10.880912 9.445645 8.846868 2.838275 4.829434 31 C 14.594923 13.105450 12.545058 6.472220 1.159551 32 H 2.151619 2.099759 3.133693 8.605261 16.218371 33 H 2.150507 3.226318 2.127679 7.332248 14.508497 34 H 5.898559 4.291552 4.498240 4.145349 11.265314 35 H 7.521914 7.033291 6.631790 5.534929 11.029747 36 H 6.045090 4.903174 4.044231 2.560931 9.704101 37 H 10.046649 8.031477 8.061762 3.347622 7.728728 38 H 11.858090 9.964396 9.801277 4.102920 5.624860 39 H 13.961200 12.185808 11.881427 5.843253 3.486301 40 H 12.527632 11.290665 10.553418 4.850523 3.494977 41 H 10.108382 8.822090 8.117080 2.461794 5.646260 42 H 3.931070 3.309171 2.067183 4.941613 12.108661 43 H 4.154705 2.780428 2.085278 5.056986 12.343713 11 12 13 14 15 11 C 0.000000 12 C 2.094286 0.000000 13 C 3.483857 2.538086 0.000000 14 C 4.077337 3.609366 1.516072 0.000000 15 C 4.727892 4.136293 2.688495 1.559077 0.000000 16 C 5.142517 5.062308 3.903529 2.593104 1.482560 17 C 5.889651 5.763781 4.995373 3.824246 2.454530 18 C 6.457988 5.899178 5.306430 4.366346 2.819191 19 C 5.896482 4.963066 4.491839 3.866664 2.424871 20 C 4.937996 3.900969 3.165976 2.665431 1.471916 21 C 5.509450 4.796492 2.593105 1.469932 1.576659 22 C 6.633582 6.173815 3.867846 2.618344 2.687906 23 C 8.515764 8.398177 6.065752 4.792124 4.900920 24 C 8.820179 8.378828 6.016746 4.834383 4.752208 25 C 10.222822 9.649934 7.289683 6.186291 5.991851 26 C 11.302100 10.874583 8.482128 7.337856 7.203366 27 C 12.595184 12.064644 9.679026 8.584302 8.380330 28 C 12.914061 12.168506 9.843344 8.844776 8.533222 29 C 11.991139 11.096311 8.845008 7.924771 7.547263 30 C 10.627427 9.794258 7.520898 6.557303 6.218730 31 C 14.310446 13.503255 11.198550 10.237077 9.890421 32 H 1.080505 3.138723 4.466406 4.900008 5.511499 33 H 3.152473 1.079763 2.877353 4.047847 4.417639 34 H 5.201956 5.475697 4.175700 2.769431 2.220091 35 H 7.523764 6.948088 6.338219 5.362629 3.805879 36 H 5.978502 4.896718 2.747680 2.176938 2.209557 37 H 9.281138 9.316800 7.005512 5.731300 5.877046 38 H 11.225884 10.994226 8.598495 7.400584 7.370712 39 H 13.441198 13.003835 10.599608 9.479351 9.313048 40 H 12.422093 11.370847 9.215991 8.398483 7.948684 41 H 9.958584 8.981886 6.796765 5.927316 5.521751 42 H 4.147981 2.663616 1.085421 2.173723 2.898660 43 H 3.896195 3.183761 1.092109 2.118008 3.549403 16 17 18 19 20 16 C 0.000000 17 C 1.343280 0.000000 18 C 2.413017 1.450986 0.000000 19 C 2.754707 2.365936 1.344585 0.000000 20 C 2.436226 2.727562 2.353448 1.329800 0.000000 21 C 2.639589 3.730760 4.057598 3.633689 2.648876 22 C 3.121770 4.163488 4.680198 4.606210 3.886663 23 C 4.781069 5.642397 6.377839 6.665332 6.163122 24 C 4.878329 5.624680 6.056485 6.223129 5.795561 25 C 6.134020 6.708599 6.953534 7.141551 6.860438 26 C 7.189763 7.741711 8.098288 8.405823 8.154664 27 C 8.398321 8.849929 9.073994 9.378636 9.216539 28 C 8.693191 9.057098 9.058110 9.261543 9.173700 29 C 7.852170 8.200586 8.058312 8.138114 8.052480 30 C 6.545604 6.992789 6.946321 7.001580 6.817905 31 C 10.054999 10.348457 10.266625 10.473077 10.452507 32 H 5.695882 6.378625 7.073579 6.658612 5.797809 33 H 5.509962 6.114473 5.999008 4.892211 3.886919 34 H 1.081352 2.107399 3.397854 3.835593 3.423151 35 H 3.305982 2.190350 1.088073 2.160201 3.327466 36 H 3.479783 4.384878 4.374371 3.700357 2.725581 37 H 5.610270 6.419863 7.243793 7.633878 7.172326 38 H 7.226966 7.842973 8.382272 8.764734 8.460471 39 H 9.248499 9.695351 9.991199 10.359996 10.204453 40 H 8.353399 8.622276 8.302628 8.292019 8.273469 41 H 6.012818 6.445459 6.253860 6.164494 5.969399 42 H 4.304688 5.238519 5.252511 4.235507 2.938777 43 H 4.686762 5.880263 6.285149 5.520322 4.195516 21 22 23 24 25 21 C 0.000000 22 C 1.477317 0.000000 23 C 3.892437 2.427114 0.000000 24 C 3.616873 2.220662 1.364970 0.000000 25 C 4.866250 3.589508 2.537697 1.474582 0.000000 26 C 6.103637 4.727461 3.020596 2.506989 1.399800 27 C 7.284552 5.975971 4.402610 3.776101 2.419657 28 C 7.449114 6.307239 5.207780 4.267718 2.793247 29 C 6.482431 5.514796 4.952453 3.762710 2.420350 30 C 5.124143 4.131155 3.772553 2.485374 1.399210 31 C 8.824645 7.722908 6.617344 5.701035 4.226576 32 H 6.343416 7.356819 9.067551 9.495397 10.929437 33 H 5.000501 6.448488 8.781221 8.597823 9.772596 34 H 2.965242 3.096870 4.340906 4.736574 6.080885 35 H 4.881093 5.314081 6.772727 6.365615 7.081378 36 H 1.084445 2.123832 4.477820 3.905496 4.936298 37 H 4.934008 3.485258 1.079424 2.208798 2.942903 38 H 6.306542 4.852282 2.721185 2.736545 2.161058 39 H 8.228795 6.868989 5.059891 4.648769 3.401474 40 H 6.936483 6.146436 5.893486 4.629571 3.402496 41 H 4.464488 3.730703 4.040702 2.676213 2.144560 42 H 2.756251 4.143517 6.475632 6.198015 7.338445 43 H 3.054993 4.067367 6.036774 6.070817 7.335891 26 27 28 29 30 26 C 0.000000 27 C 1.383064 0.000000 28 C 2.405814 1.398873 0.000000 29 C 2.785077 2.422901 1.397720 0.000000 30 C 2.410327 2.784134 2.405091 1.383915 0.000000 31 C 3.715941 2.452015 1.433329 2.451637 3.715981 32 H 11.943066 13.265433 13.661963 12.796175 11.421360 33 H 11.058052 12.177844 12.159191 11.010717 9.764230 34 H 6.993879 8.273727 8.738633 8.037146 6.712439 35 H 8.166354 9.028673 8.941512 7.969196 6.982352 36 H 6.264754 7.324115 7.300406 6.204608 4.916292 37 H 2.907940 4.242644 5.284305 5.312553 4.314815 38 H 1.083354 2.127920 3.381364 3.868352 3.398667 39 H 2.143544 1.083559 2.156460 3.404842 3.867689 40 H 3.868821 3.405049 2.155337 1.083749 2.145104 41 H 3.388368 3.866396 3.388952 2.142503 1.082308 42 H 8.613838 9.721117 9.730486 8.629116 7.365554 43 H 8.453068 9.655694 9.882255 8.953848 7.645236 31 32 33 34 35 31 C 0.000000 32 H 15.072939 0.000000 33 H 13.445240 4.168276 0.000000 34 H 10.130783 5.620827 6.072321 0.000000 35 H 10.065132 8.111016 6.990882 4.190897 0.000000 36 H 8.614237 6.908398 4.869947 3.974450 5.127702 37 H 6.622877 9.753474 9.755355 5.043371 7.583195 38 H 4.578001 11.788588 11.278246 6.871454 8.505614 39 H 2.674584 14.069084 13.158062 9.043924 9.924036 40 H 2.674121 13.275323 11.184906 8.656840 8.155708 41 H 4.591369 10.803792 8.877622 6.325796 6.335876 42 H 11.031807 5.198085 2.568968 4.788236 6.227887 43 H 11.234848 4.799546 3.546729 4.773949 7.298925 36 37 38 39 40 36 H 0.000000 37 H 5.549241 0.000000 38 H 6.626251 2.239986 0.000000 39 H 8.325965 4.687916 2.449333 0.000000 40 H 6.514783 6.334226 4.952077 4.300359 0.000000 41 H 4.102249 4.790418 4.291372 4.949955 2.473378 42 H 2.490198 7.479620 8.861645 10.694857 8.877939 43 H 3.186178 6.912536 8.513693 10.535212 9.370931 41 42 43 41 H 0.000000 42 H 6.533650 0.000000 43 H 6.998765 1.773616 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199265 0.0636062 0.0615154 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1286173234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.021652 -0.018834 0.012625 Rot= 1.000000 0.000379 -0.000019 -0.000680 Ang= 0.09 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.44D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3284 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3413 2668. Error on total polarization charges = 0.01043 SCF Done: E(RCAM-B3LYP) = -1754.11964279 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000234046 -0.000131655 -0.000549015 2 9 0.000163062 0.000095719 0.000228754 3 9 -0.000127618 0.000912990 0.000155167 4 8 0.000930418 0.000068163 -0.000019493 5 1 -0.000284639 0.000109425 -0.000460887 6 7 0.000078392 0.000248374 0.000193096 7 7 -0.000115707 -0.000571779 0.001082308 8 7 -0.000300890 -0.000735851 0.000224296 9 7 -0.000428367 -0.000239751 0.000078799 10 7 0.001270875 -0.001585388 -0.004415350 11 6 0.000092967 0.001004743 0.000494221 12 6 0.000580902 -0.000765520 -0.000879990 13 6 -0.000404173 0.000318351 -0.000555205 14 6 -0.000096714 -0.000874004 -0.000009249 15 6 -0.000464301 0.001178203 -0.000725326 16 6 0.000219876 -0.000564669 0.000132339 17 6 -0.000082075 0.000762105 -0.000039596 18 6 -0.000009807 -0.001540020 -0.000267143 19 6 0.000356105 0.001741400 -0.000051185 20 6 -0.000794882 -0.001030085 0.000477542 21 6 0.000385303 -0.000415994 0.000409277 22 6 -0.000141640 -0.000311988 0.000516375 23 6 0.000662414 0.000194479 -0.000161436 24 6 -0.000025731 0.000582627 -0.000068422 25 6 0.000049077 0.000191171 -0.000001843 26 6 0.000198606 0.000482084 -0.000168098 27 6 0.000184382 0.000393062 -0.000134776 28 6 -0.000011280 0.000332456 0.000172441 29 6 -0.000215547 -0.000545206 0.000067864 30 6 -0.000013545 -0.000513704 -0.000219476 31 6 -0.001409756 0.001380074 0.004709327 32 1 0.000021149 0.000020700 -0.000089803 33 1 -0.000069500 0.000081433 -0.000245129 34 1 -0.000129210 -0.000016730 0.000091721 35 1 -0.000046578 0.000109053 -0.000083234 36 1 0.000016386 0.000156380 0.000084453 37 1 0.000004696 -0.000062930 0.000025589 38 1 -0.000015325 -0.000166097 -0.000112518 39 1 -0.000045590 0.000098420 0.000179178 40 1 -0.000056635 0.000022674 0.000139869 41 1 0.000057406 -0.000048986 -0.000231554 42 1 -0.000020589 -0.000030676 0.000150396 43 1 0.000272127 -0.000333053 -0.000124284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004709327 RMS 0.000753852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853498 RMS 0.000489701 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= -5.14D-05 DEPred=-1.28D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 7.57D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00660 0.00828 0.01052 0.01103 0.01190 Eigenvalues --- 0.01434 0.01583 0.01619 0.01632 0.01653 Eigenvalues --- 0.01676 0.01748 0.01803 0.01879 0.01943 Eigenvalues --- 0.02041 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02226 0.02232 Eigenvalues --- 0.02235 0.02240 0.02320 0.02396 0.02457 Eigenvalues --- 0.02516 0.02524 0.02568 0.02594 0.02626 Eigenvalues --- 0.02730 0.02955 0.04516 0.04710 0.05449 Eigenvalues --- 0.06062 0.09151 0.09231 0.11492 0.12721 Eigenvalues --- 0.13621 0.15767 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16119 0.17659 0.18378 0.20561 0.20722 Eigenvalues --- 0.22016 0.22155 0.22959 0.23084 0.23268 Eigenvalues --- 0.23473 0.23830 0.23978 0.24344 0.24564 Eigenvalues --- 0.24637 0.24970 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27342 0.30336 0.30489 0.30693 Eigenvalues --- 0.31303 0.33163 0.33308 0.34444 0.34887 Eigenvalues --- 0.34997 0.35197 0.35224 0.35359 0.35389 Eigenvalues --- 0.35457 0.35475 0.35638 0.35767 0.35842 Eigenvalues --- 0.35910 0.35978 0.36038 0.37319 0.40311 Eigenvalues --- 0.40803 0.42126 0.42746 0.45934 0.46219 Eigenvalues --- 0.46634 0.47069 0.48072 0.48586 0.48799 Eigenvalues --- 0.49713 0.50202 0.51508 0.51731 0.53621 Eigenvalues --- 0.55002 0.55250 0.56792 0.58604 0.60455 Eigenvalues --- 0.62493 0.64840 1.45625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93711548D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70800 0.29200 Iteration 1 RMS(Cart)= 0.02169787 RMS(Int)= 0.00011042 Iteration 2 RMS(Cart)= 0.00024450 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29616 -0.00012 0.00009 -0.00051 -0.00041 3.29575 R2 3.24048 0.00016 0.00030 -0.00084 -0.00054 3.23994 R3 2.54107 -0.00024 -0.00083 0.00281 0.00197 2.54304 R4 2.55591 0.00003 0.00071 -0.00256 -0.00185 2.55405 R5 1.85290 0.00032 0.00041 -0.00141 -0.00100 1.85190 R6 2.60979 -0.00029 0.00020 -0.00095 -0.00075 2.60904 R7 2.55932 -0.00023 -0.00023 0.00079 0.00056 2.55988 R8 2.49816 -0.00085 -0.00057 0.00163 0.00105 2.49921 R9 2.56095 -0.00053 0.00055 -0.00214 -0.00159 2.55936 R10 2.49212 0.00019 0.00002 -0.00003 -0.00001 2.49211 R11 2.53044 0.00050 0.00054 -0.00164 -0.00110 2.52933 R12 2.74855 -0.00068 -0.00058 0.00095 0.00038 2.74893 R13 2.45559 -0.00020 -0.00029 0.00087 0.00059 2.45618 R14 2.60506 -0.00077 -0.00005 -0.00043 -0.00048 2.60458 R15 2.19123 -0.00485 -0.00115 0.00257 0.00143 2.19266 R16 2.04186 0.00004 0.00013 -0.00035 -0.00022 2.04164 R17 2.04046 -0.00001 0.00007 -0.00027 -0.00020 2.04025 R18 2.86496 -0.00009 0.00018 -0.00075 -0.00057 2.86439 R19 2.05115 0.00000 -0.00009 0.00011 0.00002 2.05117 R20 2.06379 0.00033 0.00023 -0.00042 -0.00020 2.06359 R21 2.94623 0.00163 -0.00048 0.00568 0.00520 2.95143 R22 2.77777 0.00037 0.00057 -0.00216 -0.00160 2.77617 R23 2.80163 -0.00008 0.00081 -0.00296 -0.00215 2.79948 R24 2.78152 0.00054 0.00160 -0.00428 -0.00267 2.77885 R25 2.97945 -0.00008 -0.00074 0.00294 0.00221 2.98166 R26 2.53843 0.00003 0.00005 -0.00016 -0.00011 2.53832 R27 2.04346 0.00005 0.00010 -0.00025 -0.00015 2.04331 R28 2.74197 -0.00068 0.00050 -0.00288 -0.00238 2.73958 R29 2.54090 0.00031 -0.00109 0.00407 0.00298 2.54388 R30 2.05616 0.00008 0.00006 -0.00009 -0.00004 2.05612 R31 2.51296 0.00042 -0.00118 0.00449 0.00331 2.51627 R32 2.79172 -0.00008 0.00003 -0.00021 -0.00018 2.79155 R33 2.04930 0.00016 0.00013 -0.00028 -0.00015 2.04915 R34 2.57942 0.00017 -0.00007 0.00036 0.00029 2.57971 R35 2.03982 0.00006 0.00013 -0.00037 -0.00024 2.03958 R36 2.78656 0.00000 -0.00010 0.00035 0.00025 2.78680 R37 2.64524 -0.00026 -0.00019 0.00042 0.00024 2.64547 R38 2.64412 -0.00057 -0.00002 -0.00042 -0.00044 2.64368 R39 2.61361 0.00033 -0.00005 0.00041 0.00037 2.61398 R40 2.04724 0.00018 0.00023 -0.00057 -0.00035 2.04690 R41 2.64349 -0.00037 -0.00006 -0.00009 -0.00016 2.64333 R42 2.04763 0.00009 0.00014 -0.00038 -0.00024 2.04739 R43 2.64131 -0.00020 -0.00007 0.00009 0.00002 2.64132 R44 2.70860 0.00022 0.00018 -0.00039 -0.00022 2.70838 R45 2.61522 0.00042 -0.00005 0.00053 0.00048 2.61570 R46 2.04799 0.00004 0.00015 -0.00047 -0.00032 2.04767 R47 2.04527 0.00016 0.00008 -0.00010 -0.00002 2.04525 A1 1.55541 -0.00055 -0.00004 -0.00050 -0.00054 1.55487 A2 1.86988 -0.00012 0.00045 -0.00189 -0.00144 1.86844 A3 1.79732 -0.00030 0.00106 -0.00362 -0.00255 1.79477 A4 1.79731 -0.00068 0.00047 -0.00242 -0.00195 1.79536 A5 1.90783 0.00027 -0.00035 0.00198 0.00163 1.90946 A6 2.09632 -0.00132 -0.00076 -0.00054 -0.00130 2.09502 A7 2.27887 0.00105 0.00113 -0.00144 -0.00031 2.27856 A8 1.95487 0.00006 0.00029 -0.00094 -0.00065 1.95422 A9 1.99658 0.00064 -0.00078 0.00318 0.00239 1.99897 A10 2.16056 -0.00041 0.00028 -0.00140 -0.00112 2.15945 A11 2.12605 -0.00024 0.00050 -0.00178 -0.00128 2.12477 A12 1.92570 0.00006 -0.00040 0.00088 0.00048 1.92619 A13 2.21355 -0.00028 0.00013 -0.00084 -0.00071 2.21284 A14 2.14393 0.00021 0.00027 -0.00005 0.00022 2.14415 A15 1.93302 -0.00066 -0.00073 -0.00001 -0.00074 1.93228 A16 1.88626 0.00080 0.00140 0.00227 0.00367 1.88993 A17 1.90437 -0.00050 -0.00152 -0.00137 -0.00288 1.90149 A18 1.95988 0.00028 0.00100 0.00096 0.00196 1.96183 A19 1.87592 0.00012 -0.00060 -0.00083 -0.00143 1.87448 A20 1.90376 -0.00007 0.00036 -0.00115 -0.00079 1.90296 A21 1.97461 -0.00124 -0.00170 0.00139 -0.00031 1.97429 A22 2.00550 0.00023 -0.00031 0.00026 -0.00005 2.00545 A23 2.00400 0.00049 0.00006 0.00005 0.00012 2.00411 A24 2.12773 0.00097 0.00287 -0.00447 -0.00160 2.12613 A25 2.10388 0.00060 0.00021 0.00190 0.00211 2.10599 A26 2.04125 -0.00076 -0.00087 -0.00082 -0.00169 2.03955 A27 2.14872 0.00104 0.00222 0.00121 0.00343 2.15215 A28 1.93894 -0.00006 -0.00051 0.00186 0.00134 1.94028 A29 2.08113 -0.00014 0.00006 -0.00052 -0.00046 2.08067 A30 2.10524 0.00004 -0.00080 -0.00153 -0.00232 2.10291 A31 2.10336 -0.00013 0.00061 -0.00154 -0.00094 2.10242 A32 2.07945 0.00016 -0.00027 0.00087 0.00060 2.08005 A33 2.10031 -0.00002 -0.00034 0.00067 0.00033 2.10064 A34 2.11024 -0.00012 0.00051 -0.00229 -0.00177 2.10847 A35 2.07405 -0.00015 0.00001 -0.00078 -0.00076 2.07329 A36 2.08371 0.00026 -0.00064 0.00295 0.00230 2.08601 A37 2.01715 0.00058 -0.00119 0.00569 0.00450 2.02165 A38 2.06883 -0.00025 0.00036 -0.00214 -0.00178 2.06706 A39 2.18014 -0.00034 0.00048 -0.00281 -0.00233 2.17781 A40 2.15169 -0.00085 0.00255 -0.00989 -0.00735 2.14434 A41 2.05867 0.00089 0.00160 -0.00238 -0.00080 2.05787 A42 2.12310 -0.00123 0.00003 -0.00333 -0.00332 2.11978 A43 2.09078 0.00039 -0.00159 0.00717 0.00555 2.09633 A44 2.18770 -0.00082 -0.00002 0.00055 0.00053 2.18823 A45 2.02624 0.00067 0.00041 -0.00107 -0.00066 2.02558 A46 2.15171 -0.00058 0.00034 -0.00266 -0.00233 2.14939 A47 1.93569 0.00024 0.00056 -0.00203 -0.00147 1.93421 A48 1.93863 0.00008 -0.00068 0.00200 0.00131 1.93994 A49 1.98733 0.00041 -0.00009 0.00084 0.00076 1.98809 A50 2.19569 0.00003 0.00029 -0.00080 -0.00051 2.19518 A51 2.09989 -0.00044 -0.00016 -0.00009 -0.00026 2.09963 A52 1.93238 0.00036 0.00000 0.00059 0.00060 1.93298 A53 2.10103 -0.00020 0.00051 -0.00212 -0.00161 2.09941 A54 2.24974 -0.00016 -0.00050 0.00153 0.00103 2.25077 A55 1.99463 -0.00027 -0.00013 0.00001 -0.00012 1.99451 A56 2.07827 -0.00018 -0.00014 0.00024 0.00010 2.07837 A57 2.21028 0.00045 0.00027 -0.00025 0.00002 2.21030 A58 2.11892 0.00036 0.00023 -0.00028 -0.00004 2.11888 A59 2.08927 -0.00016 -0.00013 0.00023 0.00010 2.08937 A60 2.07500 -0.00020 -0.00011 0.00005 -0.00006 2.07494 A61 2.10830 0.00015 0.00008 -0.00002 0.00005 2.10835 A62 2.10225 -0.00016 -0.00026 0.00060 0.00034 2.10259 A63 2.07263 0.00001 0.00019 -0.00058 -0.00039 2.07224 A64 2.08948 0.00017 0.00025 -0.00059 -0.00034 2.08914 A65 2.09794 0.00011 0.00024 -0.00050 -0.00026 2.09768 A66 2.09577 -0.00028 -0.00048 0.00109 0.00060 2.09637 A67 2.09580 -0.00044 -0.00051 0.00107 0.00057 2.09636 A68 2.09326 0.00008 0.00013 -0.00043 -0.00030 2.09296 A69 2.09413 0.00037 0.00037 -0.00064 -0.00027 2.09386 A70 2.08882 0.00031 0.00044 -0.00100 -0.00056 2.08826 A71 2.09537 -0.00030 -0.00054 0.00126 0.00072 2.09610 A72 2.09899 -0.00000 0.00010 -0.00026 -0.00016 2.09883 A73 2.10898 0.00001 -0.00015 0.00048 0.00034 2.10932 A74 2.07754 -0.00019 -0.00038 0.00090 0.00052 2.07806 A75 2.09667 0.00018 0.00053 -0.00139 -0.00086 2.09581 A76 3.13546 0.00055 0.00238 0.01212 0.01449 3.14995 A77 3.14304 -0.00009 -0.00056 -0.00149 -0.00205 3.14099 D1 0.01463 -0.00023 -0.00273 0.00048 -0.00224 0.01239 D2 3.13093 -0.00016 -0.00100 -0.00167 -0.00267 3.12826 D3 -0.01426 0.00024 0.00253 0.00029 0.00282 -0.01144 D4 3.13527 0.00007 0.00091 0.00017 0.00109 3.13636 D5 -0.80062 -0.00036 -0.00018 -0.00812 -0.00830 -0.80893 D6 1.75317 -0.00006 0.00211 -0.01388 -0.01177 1.74140 D7 2.97356 -0.00037 0.00168 -0.01341 -0.01173 2.96183 D8 -0.00739 -0.00007 -0.00038 -0.00048 -0.00087 -0.00826 D9 3.13327 0.00005 0.00072 -0.00055 0.00017 3.13344 D10 0.00871 -0.00006 -0.00094 0.00072 -0.00021 0.00850 D11 -3.13633 0.00011 0.00181 -0.00433 -0.00252 -3.13884 D12 0.00264 -0.00019 -0.00199 0.00042 -0.00157 0.00107 D13 3.12666 -0.00009 -0.00095 0.00029 -0.00065 3.12601 D14 0.00304 0.00016 0.00147 0.00005 0.00153 0.00457 D15 -3.13764 0.00005 0.00039 0.00012 0.00051 -3.13713 D16 -0.00751 0.00016 0.00191 -0.00077 0.00115 -0.00636 D17 3.13737 -0.00000 -0.00071 0.00405 0.00334 3.14071 D18 -3.12909 0.00008 0.00075 -0.00064 0.00011 -3.12898 D19 0.01579 -0.00009 -0.00187 0.00418 0.00231 0.01809 D20 -0.87996 0.00043 -0.00115 0.01700 0.01586 -0.86410 D21 -3.03359 -0.00003 -0.00286 0.01429 0.01143 -3.02216 D22 1.18161 -0.00012 -0.00323 0.01514 0.01190 1.19351 D23 2.23980 0.00054 0.00013 0.01688 0.01701 2.25682 D24 0.08618 0.00008 -0.00158 0.01417 0.01259 0.09876 D25 -1.98181 -0.00001 -0.00195 0.01501 0.01306 -1.96875 D26 -0.01069 0.00015 0.00212 -0.00111 0.00101 -0.00968 D27 -3.12852 0.00008 0.00049 0.00093 0.00141 -3.12711 D28 -0.00071 0.00004 -0.00010 0.00136 0.00126 0.00055 D29 -3.13924 -0.00002 -0.00074 0.00096 0.00022 -3.13902 D30 1.15458 -0.00086 -0.00481 -0.02427 -0.02908 1.12550 D31 -1.35286 -0.00083 -0.00593 -0.02005 -0.02598 -1.37883 D32 -2.65967 -0.00095 -0.00692 -0.01940 -0.02631 -2.68599 D33 -3.01803 -0.00012 -0.00285 -0.02071 -0.02356 -3.04158 D34 0.75772 -0.00008 -0.00396 -0.01648 -0.02045 0.73727 D35 -0.54910 -0.00020 -0.00496 -0.01583 -0.02079 -0.56988 D36 -0.92424 0.00005 -0.00220 -0.02210 -0.02430 -0.94854 D37 2.85151 0.00008 -0.00332 -0.01787 -0.02119 2.83031 D38 1.54469 -0.00004 -0.00431 -0.01722 -0.02153 1.52316 D39 -0.03836 0.00012 -0.00060 0.00101 0.00041 -0.03796 D40 -2.55963 -0.00022 -0.00187 -0.00366 -0.00553 -2.56516 D41 2.45884 -0.00039 0.00011 -0.00296 -0.00285 2.45599 D42 -0.06243 -0.00073 -0.00116 -0.00762 -0.00878 -0.07121 D43 0.10266 -0.00008 0.00085 -0.00281 -0.00195 0.10071 D44 2.66758 -0.00015 0.00006 0.00075 0.00082 2.66840 D45 -2.35574 0.00062 0.00362 -0.00825 -0.00463 -2.36037 D46 0.20918 0.00055 0.00284 -0.00469 -0.00186 0.20732 D47 -2.88349 -0.00039 -0.00211 0.00359 0.00148 -2.88201 D48 0.27046 -0.00035 -0.00195 0.00334 0.00139 0.27185 D49 -0.29093 0.00033 -0.00001 0.00763 0.00761 -0.28332 D50 2.86302 0.00037 0.00015 0.00738 0.00752 2.87054 D51 2.28009 0.00009 -0.00232 0.00684 0.00453 2.28462 D52 -0.84915 0.00013 -0.00215 0.00659 0.00444 -0.84471 D53 0.08809 -0.00031 0.00080 -0.01152 -0.01071 0.07737 D54 3.07611 -0.00011 0.00105 -0.00140 -0.00034 3.07577 D55 -2.46471 -0.00039 -0.00023 -0.01512 -0.01535 -2.48006 D56 0.52331 -0.00019 0.00002 -0.00501 -0.00498 0.51833 D57 1.25645 -0.00008 0.00178 -0.01472 -0.01294 1.24351 D58 -2.03871 0.00012 0.00203 -0.00460 -0.00257 -2.04128 D59 -0.19416 -0.00039 -0.00079 -0.00410 -0.00489 -0.19905 D60 -2.55622 -0.00014 -0.00077 -0.00161 -0.00238 -2.55860 D61 2.32183 -0.00069 -0.00317 -0.00382 -0.00699 2.31484 D62 -0.04023 -0.00045 -0.00316 -0.00132 -0.00448 -0.04471 D63 3.13316 0.00007 -0.00035 0.00119 0.00083 3.13399 D64 -0.19698 -0.00005 -0.00106 0.00041 -0.00065 -0.19763 D65 -0.02094 0.00003 -0.00052 0.00144 0.00092 -0.02002 D66 2.93210 -0.00009 -0.00123 0.00067 -0.00056 2.93154 D67 -2.82636 -0.00020 0.00086 -0.00976 -0.00892 -2.83527 D68 0.50284 -0.00008 0.00265 -0.01345 -0.01081 0.49203 D69 0.49986 -0.00008 0.00150 -0.00882 -0.00734 0.49252 D70 -2.45413 0.00003 0.00329 -0.01252 -0.00924 -2.46337 D71 -0.27195 0.00029 -0.00131 0.01106 0.00974 -0.26221 D72 2.66848 0.00019 -0.00327 0.01520 0.01191 2.68039 D73 2.73142 0.00029 0.00083 0.00694 0.00776 2.73918 D74 -0.25078 -0.00012 0.00044 -0.00369 -0.00325 -0.25403 D75 -0.12485 0.00004 -0.00333 0.01205 0.00872 -0.11614 D76 2.98994 0.00012 -0.00150 0.00978 0.00828 2.99822 D77 1.20823 0.00010 -0.00333 0.01351 0.01018 1.21841 D78 -1.96015 0.00019 -0.00149 0.01123 0.00974 -1.95041 D79 -2.71401 -0.00008 -0.00287 0.00947 0.00660 -2.70741 D80 0.40079 0.00000 -0.00104 0.00720 0.00616 0.40695 D81 0.01172 -0.00021 -0.00195 -0.00097 -0.00293 0.00879 D82 -3.13321 -0.00015 -0.00126 -0.00054 -0.00180 -3.13501 D83 -3.13867 -0.00003 -0.00016 -0.00086 -0.00102 -3.13970 D84 -0.00042 0.00003 0.00054 -0.00043 0.00010 -0.00031 D85 -3.10388 0.00000 0.00146 -0.00495 -0.00349 -3.10737 D86 0.03777 0.00000 0.00147 -0.00505 -0.00358 0.03420 D87 0.04119 -0.00006 0.00073 -0.00540 -0.00467 0.03652 D88 -3.10034 -0.00006 0.00074 -0.00549 -0.00475 -3.10509 D89 -3.13915 -0.00001 -0.00000 -0.00010 -0.00010 -3.13925 D90 0.00475 -0.00000 0.00008 -0.00039 -0.00031 0.00444 D91 0.00238 -0.00000 -0.00001 -0.00001 -0.00002 0.00236 D92 -3.13690 -0.00000 0.00007 -0.00029 -0.00023 -3.13713 D93 3.13999 0.00000 0.00002 0.00004 0.00006 3.14005 D94 -0.00198 0.00001 0.00007 0.00005 0.00012 -0.00185 D95 -0.00155 0.00000 0.00003 -0.00005 -0.00002 -0.00157 D96 3.13968 0.00001 0.00008 -0.00004 0.00004 3.13972 D97 -0.00146 0.00000 -0.00002 0.00006 0.00003 -0.00143 D98 3.14151 0.00000 0.00003 -0.00007 -0.00004 3.14147 D99 3.13786 -0.00000 -0.00010 0.00034 0.00024 3.13810 D100 -0.00235 0.00000 -0.00005 0.00021 0.00016 -0.00219 D101 -0.00032 0.00000 0.00004 -0.00005 -0.00000 -0.00033 D102 -3.14114 0.00000 0.00010 -0.00022 -0.00012 -3.14126 D103 3.13989 0.00000 -0.00001 0.00008 0.00007 3.13996 D104 -0.00092 0.00000 0.00005 -0.00010 -0.00005 -0.00097 D105 0.00115 -0.00001 -0.00003 -0.00001 -0.00004 0.00111 D106 -3.14089 -0.00001 -0.00007 0.00013 0.00005 -3.14084 D107 -3.14122 -0.00001 -0.00008 0.00016 0.00008 -3.14114 D108 -0.00007 -0.00001 -0.00013 0.00030 0.00017 0.00010 D109 -0.00020 0.00000 -0.00001 0.00006 0.00005 -0.00015 D110 -3.14142 -0.00001 -0.00006 0.00005 -0.00002 -3.14143 D111 -3.14134 0.00000 0.00004 -0.00008 -0.00004 -3.14138 D112 0.00062 -0.00001 -0.00001 -0.00009 -0.00010 0.00052 Item Value Threshold Converged? Maximum Force 0.004853 0.000002 NO RMS Force 0.000490 0.000001 NO Maximum Displacement 0.115008 0.000006 NO RMS Displacement 0.021633 0.000004 NO Predicted change in Energy=-9.778178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689037 5.305066 7.292149 2 9 0 -1.142863 7.903633 3.776343 3 9 0 3.809408 9.720251 3.892890 4 8 0 3.134828 5.693538 4.874752 5 1 0 3.383394 5.441398 3.960966 6 7 0 5.364047 7.341064 0.975175 7 7 0 4.527695 5.970204 2.549632 8 7 0 5.013196 7.099671 3.117853 9 7 0 2.009876 7.560016 8.467188 10 7 0 -0.415528 9.346295 15.458662 11 6 0 4.758297 6.164800 1.265846 12 6 0 5.501192 7.902653 2.164664 13 6 0 4.927671 7.284944 4.558139 14 6 0 3.521773 7.006967 5.051832 15 6 0 2.374472 8.056281 4.903652 16 6 0 1.034104 7.536433 4.546179 17 6 0 0.074409 8.369529 4.111239 18 6 0 0.267027 9.801971 4.223967 19 6 0 1.544277 10.226159 4.194812 20 6 0 2.581318 9.408057 4.363004 21 6 0 3.020864 7.637274 6.280660 22 6 0 2.268993 6.948840 7.349743 23 6 0 1.053133 5.503034 8.872009 24 6 0 1.318436 6.755130 9.346809 25 6 0 0.939731 7.294690 10.665988 26 6 0 0.272828 6.507269 11.612031 27 6 0 -0.078973 7.027009 12.844715 28 6 0 0.235963 8.354680 13.152476 29 6 0 0.903467 9.151715 12.218227 30 6 0 1.249379 8.620480 10.987758 31 6 0 -0.125965 8.897876 14.428427 32 1 0 4.479461 5.433507 0.521060 33 1 0 5.942242 8.864638 2.378477 34 1 0 0.833752 6.479021 4.650533 35 1 0 -0.585907 10.419410 4.498072 36 1 0 3.625319 8.442350 6.683564 37 1 0 0.531566 4.690655 9.354596 38 1 0 0.024201 5.476348 11.391467 39 1 0 -0.595037 6.408741 13.569453 40 1 0 1.147931 10.179960 12.457161 41 1 0 1.766492 9.231327 10.259176 42 1 0 5.256608 8.292549 4.792003 43 1 0 5.592889 6.570565 5.047651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208944 0.000000 3 F 5.961945 5.276237 0.000000 4 O 2.843418 4.938590 4.199230 0.000000 5 H 3.739814 5.155938 4.300548 0.979982 0.000000 6 N 7.586511 7.106540 4.073144 4.784398 4.055449 7 N 5.567032 6.115407 4.047609 2.724482 1.892333 8 N 5.629866 6.243159 2.986173 2.931241 2.473250 9 N 2.562899 5.662320 5.369277 4.201769 5.165379 10 N 9.351613 11.793509 12.318969 11.745928 12.723091 11 C 6.817317 6.644534 4.521392 3.985215 3.110842 12 C 6.897179 6.836738 3.025320 4.221901 3.710734 13 C 4.677977 6.151859 2.761121 2.418078 2.477916 14 C 3.357738 4.918304 2.964421 1.380645 1.913150 15 C 3.707279 3.696725 2.418569 2.482243 2.957059 16 C 3.598373 2.338091 3.591400 2.813763 3.201689 17 C 4.702780 1.345721 3.977731 4.136429 4.421077 18 C 5.626545 2.406625 3.558757 5.052428 5.366146 19 C 5.816494 3.576305 2.340495 4.851477 5.131372 20 C 5.119627 4.059186 1.351546 3.790239 4.066860 21 C 2.869855 4.866125 3.265278 2.401599 3.214698 22 C 1.744035 5.032055 4.690781 2.907066 3.872736 23 C 1.714504 6.045750 7.083332 4.510855 5.436199 24 C 2.541979 6.197349 6.688955 4.942222 5.915847 25 C 3.987838 7.223241 7.745531 6.396918 7.373161 26 C 4.702375 8.084060 9.078315 7.365062 8.327695 27 C 6.076343 9.172552 10.124635 8.696377 9.665565 28 C 6.764245 9.487701 10.018694 9.165469 10.142850 29 C 6.299212 8.775567 8.836230 8.418111 9.386099 30 C 4.984255 7.631592 7.622361 7.034967 8.002274 31 C 8.193228 10.746604 11.276569 10.591188 11.568517 32 H 7.324657 6.950462 5.494942 4.564021 3.610315 33 H 7.409755 7.285347 2.752181 4.916181 4.557472 34 H 3.014600 2.588578 4.464764 2.441763 2.837752 35 H 6.256097 2.675860 4.491532 6.026577 6.389401 36 H 3.736591 5.610500 3.074863 3.326914 4.059161 37 H 2.443548 6.651605 8.116115 5.277476 6.147177 38 H 4.427802 8.077368 9.411013 7.224317 8.154615 39 H 6.770498 9.921684 11.135578 9.487952 10.444457 40 H 7.122832 9.262073 8.980063 9.031538 9.981813 41 H 4.921867 7.228709 6.703891 6.586374 7.526313 42 H 5.282362 6.491229 2.222864 3.356138 3.511213 43 H 4.677533 6.983098 3.799316 2.615557 2.708832 6 7 8 9 10 6 N 0.000000 7 N 2.248924 0.000000 8 N 2.184590 1.354357 0.000000 9 N 8.211497 6.624529 6.152012 0.000000 10 N 15.722463 14.229424 13.667990 7.612758 0.000000 11 C 1.354629 1.318769 2.090188 7.833248 15.437823 12 C 1.322527 2.197785 1.338465 7.213079 14.622656 13 C 3.609877 2.433644 1.454671 4.885679 12.313421 14 C 4.486059 2.889249 2.444016 3.775759 11.370001 15 C 4.988189 3.811758 3.326717 3.616352 10.993474 16 C 5.615928 4.317922 4.250182 4.040668 11.156134 17 C 6.234815 5.294066 5.195284 4.834836 11.399918 18 C 6.526127 5.969852 5.572436 5.105763 11.264630 19 C 5.768924 5.451656 4.792512 5.057500 11.466879 20 C 4.847002 4.346900 3.576742 4.537194 11.493412 21 C 5.807445 4.355483 3.776474 2.410181 9.948129 22 C 7.097064 5.394490 5.046018 1.299755 8.871810 23 C 9.182719 7.229335 7.165310 2.304433 7.766055 24 C 9.316359 7.557583 7.250508 1.378283 6.861160 25 C 10.653102 8.972345 8.579365 2.459741 5.386607 26 C 11.821948 10.025937 9.745415 3.743748 4.830163 27 C 13.061818 11.328149 10.979405 4.879562 3.510709 28 C 13.251843 11.684391 11.184394 5.072492 2.593498 29 C 12.230350 10.804572 10.193997 4.222314 3.504001 30 C 10.900423 9.432565 8.855202 2.838347 4.825734 31 C 14.613484 13.089446 12.552833 6.472098 1.160306 32 H 2.151159 2.098922 3.131183 8.588472 16.198851 33 H 2.150545 3.226141 2.127184 7.364642 14.551442 34 H 5.897028 4.279940 4.494671 4.137472 11.251561 35 H 7.568948 7.052715 6.653994 5.537880 11.014316 36 H 6.068090 4.900529 4.055033 2.563101 9.702984 37 H 10.029568 7.994612 8.048934 3.347555 7.735089 38 H 11.852859 9.934959 9.796834 4.103168 5.631334 39 H 13.964088 12.160228 11.881314 5.843296 3.497222 40 H 12.556711 11.282907 10.566510 4.850458 3.485457 41 H 10.134505 8.814547 8.129179 2.462465 5.639954 42 H 3.935105 3.309506 2.070021 4.958312 12.126876 43 H 4.151036 2.781218 2.083296 5.050766 12.336730 11 12 13 14 15 11 C 0.000000 12 C 2.092821 0.000000 13 C 3.481753 2.537561 0.000000 14 C 4.070862 3.613322 1.515768 0.000000 15 C 4.742779 4.159572 2.689454 1.561831 0.000000 16 C 5.148939 5.075491 3.901698 2.593166 1.481423 17 C 5.907275 5.784212 4.993015 3.824344 2.452822 18 C 6.492380 5.936719 5.307419 4.369300 2.819705 19 C 5.950076 5.017705 4.497789 3.874038 2.429002 20 C 4.985012 3.952797 3.170340 2.669114 1.470505 21 C 5.507740 4.812886 2.593670 1.469086 1.577827 22 C 6.620056 6.184004 3.869700 2.617868 2.687175 23 C 8.486453 8.398326 6.066030 4.790590 4.900292 24 C 8.802448 8.390201 6.019853 4.833730 4.748668 25 C 10.208857 9.666905 7.294489 6.186152 5.986904 26 C 11.281855 10.887408 8.487033 7.337681 7.198520 27 C 12.578267 12.081742 9.685058 8.584568 8.374919 28 C 12.905001 12.192579 9.849826 8.844960 8.526744 29 C 11.988996 11.125348 8.851892 7.925446 7.541010 30 C 10.623485 9.820396 7.526851 6.557623 6.212930 31 C 14.303120 13.529791 11.205506 10.237288 9.883410 32 H 1.080392 3.137205 4.463936 4.890893 5.524223 33 H 3.151000 1.079655 2.876755 4.056654 4.445102 34 H 5.192002 5.476428 4.173513 2.768613 2.219377 35 H 7.557083 6.987964 6.342557 5.368841 3.809557 36 H 5.985194 4.922462 2.748298 2.175684 2.209469 37 H 9.244794 9.311780 7.004432 5.728911 5.876618 38 H 11.198832 11.000831 8.602872 7.400458 7.366924 39 H 13.420001 13.017872 10.605272 9.479234 9.307442 40 H 12.425851 11.404933 9.222911 8.398923 7.941657 41 H 9.961650 9.013018 6.803182 5.928341 5.516521 42 H 4.148423 2.667349 1.085431 2.174830 2.893958 43 H 3.894000 3.177182 1.092005 2.116598 3.547717 16 17 18 19 20 16 C 0.000000 17 C 1.343219 0.000000 18 C 2.413481 1.449724 0.000000 19 C 2.760137 2.369508 1.346162 0.000000 20 C 2.435241 2.725165 2.351690 1.331553 0.000000 21 C 2.639282 3.731512 4.061960 3.637774 2.646937 22 C 3.119324 4.162026 4.681741 4.606476 3.881481 23 C 4.779946 5.642661 6.379900 6.665231 6.157571 24 C 4.872097 5.618281 6.052455 6.216278 5.785430 25 C 6.125309 6.698417 6.945403 7.129874 6.847535 26 C 7.180877 7.731059 8.089412 8.394157 8.141996 27 C 8.388335 8.837392 9.062970 9.364312 9.202497 28 C 8.681872 9.042693 9.045103 9.244126 9.157789 29 C 7.841334 8.186722 8.045874 8.120361 8.036505 30 C 6.535705 6.980691 6.936123 6.986364 6.803065 31 C 10.042814 10.332651 10.251968 10.453752 10.435631 32 H 5.700383 6.396413 7.109121 6.714259 5.844701 33 H 5.527465 6.138328 6.040902 4.949233 3.940744 34 H 1.081273 2.107478 3.397813 3.841037 3.422851 35 H 3.307311 2.188075 1.088054 2.160323 3.327521 36 H 3.479008 4.385330 4.379077 3.702242 2.721677 37 H 5.609980 6.421518 7.246992 7.634838 7.167381 38 H 7.219545 7.834203 8.375144 8.755751 8.449643 39 H 9.238250 9.682493 9.979743 10.345687 10.190379 40 H 8.341752 8.607237 8.288809 8.271979 8.256258 41 H 6.003948 6.434514 6.244820 6.149438 5.954831 42 H 4.296705 5.227289 5.243753 4.228107 2.930115 43 H 4.686886 5.879351 6.283729 5.521047 4.194003 21 22 23 24 25 21 C 0.000000 22 C 1.477224 0.000000 23 C 3.891277 2.426101 0.000000 24 C 3.616312 2.220215 1.365124 0.000000 25 C 4.866167 3.589434 2.537962 1.474712 0.000000 26 C 6.103453 4.727237 3.020775 2.507183 1.399925 27 C 7.284795 5.976101 4.403017 3.776509 2.419972 28 C 7.449309 6.307243 5.207883 4.267717 2.793115 29 C 6.483179 5.515384 4.953024 3.763092 2.420600 30 C 5.124610 4.131483 3.772714 2.485360 1.398977 31 C 8.824838 7.722845 6.617326 5.700921 4.226330 32 H 6.336962 7.335756 9.026788 9.467450 10.904735 33 H 5.026719 6.471207 8.796006 8.624805 9.806768 34 H 2.963498 3.092957 4.338380 4.729288 6.071429 35 H 4.891493 5.322343 6.781485 6.368966 7.080582 36 H 1.084364 2.124614 4.477165 3.906570 4.938543 37 H 4.932368 3.483890 1.079297 2.209363 2.944036 38 H 6.306342 4.852099 2.721596 2.736961 2.161223 39 H 8.228642 6.868710 5.059916 4.648880 3.401548 40 H 6.937024 6.146758 5.893720 4.629560 3.402416 41 H 4.465764 3.731897 4.041445 2.676699 2.144666 42 H 2.764785 4.156131 6.488224 6.214428 7.357639 43 H 3.045241 4.060912 6.031146 6.065293 7.330890 26 27 28 29 30 26 C 0.000000 27 C 1.383258 0.000000 28 C 2.405672 1.398790 0.000000 29 C 2.785368 2.423231 1.397729 0.000000 30 C 2.410193 2.784234 2.404925 1.384167 0.000000 31 C 3.715660 2.451631 1.433215 2.451356 3.715740 32 H 11.910431 13.235976 13.641598 12.784229 11.407980 33 H 11.088642 12.213683 12.202489 11.058587 9.808277 34 H 6.984118 8.263050 8.726883 8.026092 6.702165 35 H 8.163988 9.023959 8.935172 7.964050 6.980004 36 H 6.266859 7.326988 7.303577 6.208395 4.919645 37 H 2.909132 4.244083 5.285486 5.314109 4.315785 38 H 1.083172 2.127704 3.380945 3.868457 3.398472 39 H 2.143454 1.083431 2.156644 3.405177 3.867662 40 H 3.868942 3.405377 2.155643 1.083578 2.145091 41 H 3.388472 3.866493 3.388541 2.142202 1.082299 42 H 8.633544 9.742494 9.752346 8.650827 7.385987 43 H 8.449742 9.652594 9.877647 8.948194 7.638920 31 32 33 34 35 31 C 0.000000 32 H 15.054124 0.000000 33 H 13.491684 4.166820 0.000000 34 H 10.118258 5.606856 6.078657 0.000000 35 H 10.056768 8.144557 7.037523 4.191103 0.000000 36 H 8.617571 6.910800 4.907162 3.972496 5.139997 37 H 6.623959 9.704074 9.765438 5.041605 7.592971 38 H 4.577393 11.748061 11.302111 6.863011 8.504411 39 H 2.674633 14.034321 13.191110 9.032913 9.918443 40 H 2.674405 13.270208 11.238121 8.645178 8.149272 41 H 4.590777 10.798822 8.926185 6.316809 6.335270 42 H 11.054374 5.197984 2.573420 4.782316 6.224542 43 H 11.230344 4.798193 3.536850 4.776554 7.300218 36 37 38 39 40 36 H 0.000000 37 H 5.548057 0.000000 38 H 6.627939 2.241334 0.000000 39 H 8.328411 4.688931 2.448761 0.000000 40 H 6.518524 6.335479 4.952014 4.300840 0.000000 41 H 4.106425 4.791765 4.291564 4.949923 2.472582 42 H 2.502309 7.491122 8.880428 10.716068 8.899336 43 H 3.170351 6.906579 8.511851 10.532698 9.364092 41 42 43 41 H 0.000000 42 H 6.553792 0.000000 43 H 6.991492 1.773040 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3189246 0.0637086 0.0615148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3603240597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.005513 0.010165 -0.004809 Rot= 1.000000 -0.000239 0.000126 0.000345 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2228 2143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1847 679. Error on total polarization charges = 0.01043 SCF Done: E(RCAM-B3LYP) = -1754.11969044 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006183 -0.000018515 -0.000445391 2 9 0.000695009 0.000350741 0.000258228 3 9 0.000737457 0.000598176 -0.000482872 4 8 -0.000055876 0.001089405 0.001749220 5 1 0.000475054 -0.000751643 -0.001338068 6 7 -0.000381181 -0.000463773 0.001315426 7 7 0.000252235 0.000124271 -0.000740764 8 7 -0.000483785 0.000519459 0.001803290 9 7 -0.000320514 -0.000482498 -0.000288701 10 7 0.001557040 -0.002877854 -0.005833022 11 6 0.000171498 0.000458338 -0.000896180 12 6 0.000503116 -0.000352485 -0.001227694 13 6 0.000361427 -0.000454681 0.000121182 14 6 -0.000777490 -0.000734140 -0.000256224 15 6 -0.000715704 0.000776195 -0.000447944 16 6 0.000409416 -0.000544498 0.000183567 17 6 -0.000962325 0.000421210 -0.000319367 18 6 0.000502772 -0.001257035 -0.000024654 19 6 0.000187934 0.000928880 -0.000155063 20 6 -0.001207760 -0.000450935 0.000504720 21 6 0.000516689 -0.000213389 0.000171638 22 6 -0.000006458 -0.000091156 0.000599338 23 6 0.000415442 0.000217067 -0.000182960 24 6 -0.000019811 0.000385461 0.000132206 25 6 -0.000006148 -0.000066636 0.000011922 26 6 0.000184962 0.000646761 -0.000030818 27 6 0.000379688 0.000346678 -0.000601181 28 6 -0.000247336 -0.000157251 0.000499495 29 6 -0.000210615 -0.000831216 -0.000143997 30 6 -0.000014878 -0.000193880 -0.000009038 31 6 -0.001517856 0.003299626 0.006021062 32 1 -0.000007594 -0.000044216 -0.000185918 33 1 -0.000121001 0.000273522 -0.000105460 34 1 -0.000152262 -0.000050714 0.000111885 35 1 -0.000126631 0.000129440 -0.000045864 36 1 -0.000023495 0.000266799 0.000176352 37 1 -0.000091848 -0.000049697 0.000180014 38 1 -0.000027090 -0.000279595 -0.000191773 39 1 -0.000083362 0.000086780 0.000259635 40 1 -0.000058559 0.000110872 0.000213115 41 1 0.000067200 -0.000085921 -0.000280314 42 1 -0.000151808 -0.000139787 -0.000113049 43 1 0.000360632 -0.000438162 0.000034022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021062 RMS 0.000990307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006679954 RMS 0.000534083 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= -4.77D-05 DEPred=-9.78D-05 R= 4.87D-01 Trust test= 4.87D-01 RLast= 9.65D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00558 0.00931 0.01048 0.01101 0.01173 Eigenvalues --- 0.01438 0.01580 0.01582 0.01633 0.01645 Eigenvalues --- 0.01739 0.01803 0.01851 0.01878 0.02034 Eigenvalues --- 0.02051 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02269 0.02334 0.02398 0.02471 Eigenvalues --- 0.02514 0.02530 0.02571 0.02595 0.02714 Eigenvalues --- 0.02788 0.02941 0.04572 0.05088 0.05474 Eigenvalues --- 0.06472 0.09152 0.09227 0.11345 0.12268 Eigenvalues --- 0.12790 0.15775 0.15947 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16085 Eigenvalues --- 0.16189 0.17348 0.18015 0.20466 0.20739 Eigenvalues --- 0.22013 0.22377 0.23042 0.23091 0.23333 Eigenvalues --- 0.23497 0.23821 0.24267 0.24441 0.24555 Eigenvalues --- 0.24639 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25728 0.28967 0.30293 0.30429 0.30884 Eigenvalues --- 0.31919 0.33209 0.33316 0.34484 0.34884 Eigenvalues --- 0.35005 0.35214 0.35240 0.35366 0.35420 Eigenvalues --- 0.35456 0.35475 0.35626 0.35694 0.35802 Eigenvalues --- 0.35899 0.35987 0.36041 0.37474 0.40345 Eigenvalues --- 0.41169 0.42131 0.42753 0.46000 0.46160 Eigenvalues --- 0.47036 0.47962 0.48199 0.48516 0.48742 Eigenvalues --- 0.49878 0.51033 0.51613 0.52416 0.54392 Eigenvalues --- 0.55069 0.55227 0.57351 0.58528 0.60159 Eigenvalues --- 0.62228 0.65022 1.66684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.09369025D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86127 0.57639 -0.43767 Iteration 1 RMS(Cart)= 0.01333519 RMS(Int)= 0.00005609 Iteration 2 RMS(Cart)= 0.00011072 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29575 -0.00012 -0.00008 -0.00014 -0.00022 3.29552 R2 3.23994 0.00028 -0.00037 0.00067 0.00030 3.24024 R3 2.54304 -0.00081 0.00097 -0.00121 -0.00024 2.54280 R4 2.55405 0.00097 -0.00081 0.00119 0.00038 2.55443 R5 1.85190 0.00156 -0.00047 0.00152 0.00105 1.85294 R6 2.60904 -0.00049 -0.00019 -0.00034 -0.00053 2.60851 R7 2.55988 -0.00092 0.00027 -0.00091 -0.00064 2.55923 R8 2.49921 -0.00072 0.00071 -0.00114 -0.00043 2.49879 R9 2.55936 0.00062 -0.00061 0.00074 0.00013 2.55950 R10 2.49211 0.00036 -0.00003 0.00028 0.00025 2.49236 R11 2.52933 0.00070 -0.00065 0.00105 0.00040 2.52973 R12 2.74893 -0.00003 0.00081 -0.00087 -0.00006 2.74887 R13 2.45618 -0.00050 0.00035 -0.00056 -0.00021 2.45597 R14 2.60458 -0.00056 0.00014 -0.00078 -0.00064 2.60394 R15 2.19266 -0.00668 0.00152 -0.00340 -0.00188 2.19078 R16 2.04164 0.00016 -0.00017 0.00029 0.00013 2.04177 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86439 0.00037 -0.00019 0.00051 0.00032 2.86471 R19 2.05117 -0.00020 0.00014 -0.00030 -0.00017 2.05100 R20 2.06359 0.00052 -0.00031 0.00091 0.00060 2.06419 R21 2.95143 0.00064 -0.00000 0.00217 0.00216 2.95360 R22 2.77617 0.00012 -0.00063 0.00036 -0.00028 2.77589 R23 2.79948 -0.00005 -0.00091 0.00054 -0.00038 2.79911 R24 2.77885 0.00051 -0.00203 0.00219 0.00016 2.77901 R25 2.98166 0.00040 0.00080 0.00016 0.00097 2.98263 R26 2.53832 0.00022 -0.00006 0.00019 0.00013 2.53844 R27 2.04331 0.00009 -0.00013 0.00020 0.00007 2.04338 R28 2.73958 -0.00055 -0.00042 -0.00061 -0.00103 2.73855 R29 2.54388 -0.00000 0.00122 -0.00074 0.00048 2.54436 R30 2.05612 0.00016 -0.00008 0.00026 0.00018 2.05630 R31 2.51627 -0.00004 0.00131 -0.00076 0.00055 2.51682 R32 2.79155 -0.00005 -0.00002 -0.00007 -0.00009 2.79145 R33 2.04915 0.00025 -0.00017 0.00044 0.00027 2.04942 R34 2.57971 0.00002 0.00007 0.00003 0.00010 2.57981 R35 2.03958 0.00016 -0.00016 0.00029 0.00013 2.03971 R36 2.78680 -0.00008 0.00012 -0.00016 -0.00004 2.78676 R37 2.64547 -0.00039 0.00025 -0.00057 -0.00032 2.64516 R38 2.64368 -0.00042 0.00010 -0.00060 -0.00050 2.64318 R39 2.61398 0.00017 0.00002 0.00022 0.00024 2.61422 R40 2.04690 0.00031 -0.00029 0.00059 0.00030 2.04720 R41 2.64333 -0.00027 0.00012 -0.00042 -0.00031 2.64302 R42 2.04739 0.00016 -0.00017 0.00032 0.00015 2.04753 R43 2.64132 -0.00025 0.00010 -0.00033 -0.00023 2.64110 R44 2.70838 0.00032 -0.00023 0.00053 0.00029 2.70868 R45 2.61570 0.00024 0.00001 0.00031 0.00033 2.61602 R46 2.04767 0.00014 -0.00018 0.00028 0.00010 2.04776 R47 2.04525 0.00017 -0.00011 0.00032 0.00021 2.04546 A1 1.55487 -0.00036 0.00013 -0.00082 -0.00070 1.55418 A2 1.86844 0.00057 -0.00048 0.00148 0.00100 1.86945 A3 1.79477 0.00067 -0.00124 0.00123 -0.00000 1.79476 A4 1.79536 0.00041 -0.00044 0.00072 0.00027 1.79563 A5 1.90946 -0.00089 0.00030 -0.00106 -0.00076 1.90870 A6 2.09502 0.00133 0.00132 0.00004 0.00136 2.09638 A7 2.27856 -0.00044 -0.00165 0.00106 -0.00059 2.27797 A8 1.95422 0.00025 -0.00034 0.00047 0.00013 1.95435 A9 1.99897 -0.00038 0.00084 -0.00085 -0.00001 1.99896 A10 2.15945 0.00008 -0.00027 -0.00000 -0.00027 2.15918 A11 2.12477 0.00030 -0.00058 0.00086 0.00028 2.12505 A12 1.92619 0.00020 0.00054 -0.00003 0.00050 1.92669 A13 2.21284 -0.00022 -0.00009 -0.00061 -0.00072 2.21212 A14 2.14415 0.00002 -0.00043 0.00067 0.00023 2.14437 A15 1.93228 0.00091 0.00119 0.00012 0.00132 1.93359 A16 1.88993 -0.00067 -0.00260 0.00086 -0.00174 1.88819 A17 1.90149 -0.00001 0.00267 -0.00217 0.00050 1.90200 A18 1.96183 -0.00033 -0.00176 0.00075 -0.00101 1.96082 A19 1.87448 -0.00008 0.00110 -0.00032 0.00078 1.87526 A20 1.90296 0.00019 -0.00043 0.00065 0.00022 1.90318 A21 1.97429 -0.00000 0.00260 -0.00287 -0.00029 1.97400 A22 2.00545 -0.00001 0.00048 0.00026 0.00074 2.00619 A23 2.00411 0.00009 -0.00010 -0.00035 -0.00047 2.00364 A24 2.12613 0.00019 -0.00409 0.00556 0.00148 2.12761 A25 2.10599 -0.00026 -0.00061 -0.00075 -0.00136 2.10463 A26 2.03955 -0.00033 0.00155 -0.00282 -0.00127 2.03829 A27 2.15215 0.00038 -0.00381 0.00554 0.00174 2.15389 A28 1.94028 0.00002 0.00059 0.00005 0.00063 1.94090 A29 2.08067 -0.00008 -0.00003 -0.00064 -0.00067 2.08000 A30 2.10291 0.00007 0.00153 -0.00199 -0.00047 2.10245 A31 2.10242 -0.00022 -0.00079 0.00036 -0.00044 2.10198 A32 2.08005 0.00021 0.00033 0.00018 0.00051 2.08056 A33 2.10064 0.00001 0.00047 -0.00055 -0.00008 2.10057 A34 2.10847 0.00006 -0.00052 0.00019 -0.00032 2.10814 A35 2.07329 -0.00010 0.00008 -0.00049 -0.00041 2.07288 A36 2.08601 0.00004 0.00064 -0.00015 0.00048 2.08650 A37 2.02165 0.00058 0.00115 0.00078 0.00193 2.02358 A38 2.06706 -0.00026 -0.00030 -0.00048 -0.00078 2.06628 A39 2.17781 -0.00030 -0.00039 -0.00063 -0.00103 2.17678 A40 2.14434 -0.00058 -0.00281 0.00063 -0.00218 2.14216 A41 2.05787 0.00044 -0.00228 0.00272 0.00044 2.05831 A42 2.11978 -0.00065 0.00042 -0.00215 -0.00172 2.11806 A43 2.09633 0.00021 0.00162 -0.00012 0.00150 2.09783 A44 2.18823 -0.00028 -0.00004 0.00023 0.00019 2.18842 A45 2.02558 0.00033 -0.00052 0.00124 0.00071 2.02630 A46 2.14939 -0.00014 -0.00018 -0.00028 -0.00046 2.14893 A47 1.93421 0.00010 -0.00063 -0.00023 -0.00085 1.93336 A48 1.93994 -0.00006 0.00084 -0.00106 -0.00022 1.93972 A49 1.98809 0.00021 0.00003 0.00051 0.00053 1.98862 A50 2.19518 0.00014 -0.00036 0.00051 0.00015 2.19533 A51 2.09963 -0.00035 0.00028 -0.00093 -0.00065 2.09898 A52 1.93298 0.00016 -0.00008 0.00068 0.00059 1.93357 A53 2.09941 0.00005 -0.00054 0.00033 -0.00021 2.09920 A54 2.25077 -0.00021 0.00061 -0.00098 -0.00037 2.25040 A55 1.99451 -0.00025 0.00020 -0.00071 -0.00051 1.99400 A56 2.07837 -0.00017 0.00020 -0.00047 -0.00027 2.07809 A57 2.21030 0.00042 -0.00040 0.00119 0.00078 2.21109 A58 2.11888 0.00034 -0.00035 0.00097 0.00063 2.11950 A59 2.08937 -0.00016 0.00018 -0.00044 -0.00026 2.08911 A60 2.07494 -0.00018 0.00017 -0.00054 -0.00037 2.07457 A61 2.10835 0.00011 -0.00012 0.00033 0.00021 2.10856 A62 2.10259 -0.00020 0.00035 -0.00075 -0.00041 2.10218 A63 2.07224 0.00008 -0.00023 0.00042 0.00019 2.07244 A64 2.08914 0.00027 -0.00032 0.00075 0.00043 2.08956 A65 2.09768 0.00010 -0.00032 0.00068 0.00036 2.09804 A66 2.09637 -0.00038 0.00064 -0.00143 -0.00079 2.09558 A67 2.09636 -0.00056 0.00068 -0.00158 -0.00089 2.09547 A68 2.09296 0.00038 -0.00016 0.00071 0.00055 2.09351 A69 2.09386 0.00019 -0.00052 0.00087 0.00034 2.09421 A70 2.08826 0.00039 -0.00058 0.00121 0.00064 2.08890 A71 2.09610 -0.00040 0.00070 -0.00150 -0.00080 2.09530 A72 2.09883 0.00002 -0.00013 0.00029 0.00016 2.09899 A73 2.10932 -0.00003 0.00017 -0.00018 -0.00001 2.10930 A74 2.07806 -0.00024 0.00050 -0.00105 -0.00055 2.07751 A75 2.09581 0.00027 -0.00067 0.00123 0.00056 2.09637 A76 3.14995 -0.00072 -0.00557 -0.00641 -0.01198 3.13798 A77 3.14099 0.00005 0.00112 -0.00060 0.00053 3.14152 D1 0.01239 -0.00012 0.00440 -0.00752 -0.00312 0.00927 D2 3.12826 -0.00007 0.00186 -0.00358 -0.00171 3.12655 D3 -0.01144 0.00011 -0.00418 0.00733 0.00315 -0.00829 D4 3.13636 0.00004 -0.00152 0.00267 0.00114 3.13750 D5 -0.80893 -0.00010 0.00143 -0.00380 -0.00236 -0.81129 D6 1.74140 0.00023 -0.00153 0.00254 0.00101 1.74241 D7 2.96183 0.00025 -0.00089 0.00193 0.00104 2.96287 D8 -0.00826 -0.00001 0.00069 -0.00118 -0.00048 -0.00874 D9 3.13344 0.00001 -0.00111 0.00144 0.00033 3.13377 D10 0.00850 -0.00003 0.00143 -0.00198 -0.00056 0.00795 D11 -3.13884 0.00015 -0.00237 0.00436 0.00198 -3.13686 D12 0.00107 -0.00007 0.00320 -0.00475 -0.00155 -0.00048 D13 3.12601 -0.00006 0.00151 -0.00237 -0.00086 3.12515 D14 0.00457 0.00005 -0.00242 0.00369 0.00127 0.00583 D15 -3.13713 0.00002 -0.00066 0.00113 0.00047 -3.13666 D16 -0.00636 0.00007 -0.00303 0.00441 0.00138 -0.00499 D17 3.14071 -0.00011 0.00059 -0.00163 -0.00104 3.13967 D18 -3.12898 0.00003 -0.00113 0.00171 0.00057 -3.12841 D19 0.01809 -0.00014 0.00249 -0.00433 -0.00185 0.01625 D20 -0.86410 -0.00024 -0.00048 0.00190 0.00142 -0.86268 D21 -3.02216 0.00003 0.00270 0.00030 0.00300 -3.01915 D22 1.19351 0.00019 0.00320 0.00025 0.00345 1.19696 D23 2.25682 -0.00023 -0.00256 0.00484 0.00228 2.25909 D24 0.09876 0.00004 0.00062 0.00324 0.00386 0.10263 D25 -1.96875 0.00021 0.00112 0.00319 0.00431 -1.96444 D26 -0.00968 0.00009 -0.00332 0.00548 0.00217 -0.00751 D27 -3.12711 0.00003 -0.00093 0.00175 0.00083 -3.12628 D28 0.00055 -0.00000 -0.00002 0.00038 0.00035 0.00090 D29 -3.13902 -0.00002 0.00108 -0.00167 -0.00059 -3.13961 D30 1.12550 0.00077 0.01125 0.00524 0.01648 1.14198 D31 -1.37883 0.00049 0.01249 0.00071 0.01320 -1.36564 D32 -2.68599 0.00054 0.01402 -0.00078 0.01325 -2.67273 D33 -3.04158 0.00033 0.00754 0.00695 0.01448 -3.02710 D34 0.73727 0.00006 0.00878 0.00242 0.01120 0.74846 D35 -0.56988 0.00011 0.01031 0.00094 0.01125 -0.55863 D36 -0.94854 0.00031 0.00667 0.00799 0.01466 -0.93388 D37 2.83031 0.00004 0.00791 0.00346 0.01137 2.84168 D38 1.52316 0.00009 0.00945 0.00197 0.01143 1.53459 D39 -0.03796 0.00006 0.00084 -0.00134 -0.00052 -0.03847 D40 -2.56516 -0.00006 0.00357 -0.00625 -0.00268 -2.56784 D41 2.45599 0.00034 0.00023 0.00226 0.00249 2.45848 D42 -0.07121 0.00022 0.00296 -0.00264 0.00033 -0.07089 D43 0.10071 0.00003 -0.00100 -0.00028 -0.00129 0.09942 D44 2.66840 0.00002 -0.00021 0.00025 0.00003 2.66843 D45 -2.36037 0.00029 -0.00479 0.00672 0.00194 -2.35843 D46 0.20732 0.00028 -0.00399 0.00725 0.00326 0.21058 D47 -2.88201 -0.00014 0.00296 -0.00219 0.00078 -2.88124 D48 0.27185 -0.00009 0.00272 -0.00114 0.00159 0.27344 D49 -0.28332 0.00012 -0.00103 0.00420 0.00317 -0.28015 D50 2.87054 0.00016 -0.00127 0.00525 0.00398 2.87452 D51 2.28462 0.00017 0.00284 -0.00062 0.00223 2.28684 D52 -0.84471 0.00022 0.00261 0.00043 0.00304 -0.84167 D53 0.07737 0.00002 0.00028 -0.00284 -0.00256 0.07481 D54 3.07577 -0.00003 -0.00153 0.00050 -0.00103 3.07474 D55 -2.48006 0.00001 0.00247 -0.00649 -0.00401 -2.48407 D56 0.51833 -0.00004 0.00066 -0.00314 -0.00247 0.51586 D57 1.24351 0.00001 -0.00087 -0.00211 -0.00298 1.24053 D58 -2.04128 -0.00004 -0.00269 0.00123 -0.00145 -2.04273 D59 -0.19905 -0.00020 0.00186 -0.00406 -0.00220 -0.20125 D60 -2.55860 -0.00006 0.00149 -0.00164 -0.00015 -2.55876 D61 2.31484 -0.00016 0.00573 -0.00861 -0.00288 2.31196 D62 -0.04471 -0.00002 0.00536 -0.00619 -0.00084 -0.04555 D63 3.13399 0.00008 0.00041 0.00053 0.00093 3.13492 D64 -0.19763 0.00004 0.00168 -0.00231 -0.00064 -0.19827 D65 -0.02002 0.00004 0.00064 -0.00053 0.00011 -0.01991 D66 2.93154 -0.00001 0.00191 -0.00337 -0.00145 2.93009 D67 -2.83527 0.00003 -0.00005 -0.00343 -0.00348 -2.83876 D68 0.49203 -0.00005 -0.00248 -0.00153 -0.00401 0.48802 D69 0.49252 0.00005 -0.00122 -0.00072 -0.00196 0.49056 D70 -2.46337 -0.00003 -0.00365 0.00118 -0.00249 -2.46585 D71 -0.26221 0.00002 0.00061 0.00200 0.00261 -0.25960 D72 2.68039 0.00012 0.00325 0.00000 0.00323 2.68362 D73 2.73918 0.00002 -0.00232 0.00383 0.00152 2.74070 D74 -0.25403 -0.00002 -0.00020 -0.00005 -0.00026 -0.25428 D75 -0.11614 0.00006 0.00379 -0.00086 0.00293 -0.11321 D76 2.99822 0.00012 0.00110 0.00334 0.00444 3.00266 D77 1.21841 0.00003 0.00358 0.00012 0.00370 1.22211 D78 -1.95041 0.00010 0.00089 0.00432 0.00521 -1.94521 D79 -2.70741 -0.00004 0.00339 -0.00198 0.00141 -2.70600 D80 0.40695 0.00002 0.00070 0.00221 0.00292 0.40987 D81 0.00879 -0.00009 0.00333 -0.00603 -0.00270 0.00609 D82 -3.13501 -0.00006 0.00213 -0.00380 -0.00167 -3.13668 D83 -3.13970 -0.00000 0.00038 -0.00084 -0.00046 -3.14016 D84 -0.00031 0.00002 -0.00082 0.00139 0.00057 0.00025 D85 -3.10737 -0.00002 -0.00170 0.00042 -0.00128 -3.10866 D86 0.03420 -0.00002 -0.00171 0.00041 -0.00130 0.03290 D87 0.03652 -0.00004 -0.00045 -0.00190 -0.00236 0.03417 D88 -3.10509 -0.00004 -0.00046 -0.00192 -0.00237 -3.10746 D89 -3.13925 -0.00001 0.00002 -0.00022 -0.00020 -3.13945 D90 0.00444 -0.00001 -0.00007 -0.00012 -0.00019 0.00425 D91 0.00236 -0.00001 0.00002 -0.00021 -0.00018 0.00218 D92 -3.13713 -0.00001 -0.00007 -0.00010 -0.00017 -3.13730 D93 3.14005 0.00001 -0.00004 0.00018 0.00014 3.14019 D94 -0.00185 0.00001 -0.00012 0.00040 0.00028 -0.00157 D95 -0.00157 0.00001 -0.00004 0.00017 0.00012 -0.00144 D96 3.13972 0.00001 -0.00012 0.00039 0.00027 3.13998 D97 -0.00143 0.00001 0.00003 0.00007 0.00010 -0.00133 D98 3.14147 0.00000 -0.00004 0.00011 0.00007 3.14154 D99 3.13810 0.00000 0.00012 -0.00003 0.00009 3.13819 D100 -0.00219 0.00000 0.00005 0.00001 0.00006 -0.00213 D101 -0.00033 0.00000 -0.00006 0.00010 0.00004 -0.00029 D102 -3.14126 0.00000 -0.00013 0.00014 0.00000 -3.14126 D103 3.13996 0.00000 0.00000 0.00007 0.00007 3.14003 D104 -0.00097 0.00000 -0.00007 0.00010 0.00003 -0.00094 D105 0.00111 -0.00000 0.00004 -0.00014 -0.00010 0.00101 D106 -3.14084 -0.00001 0.00011 -0.00022 -0.00011 -3.14095 D107 -3.14114 -0.00000 0.00011 -0.00018 -0.00006 -3.14120 D108 0.00010 -0.00001 0.00018 -0.00025 -0.00008 0.00002 D109 -0.00015 -0.00000 0.00001 0.00001 0.00002 -0.00013 D110 -3.14143 -0.00001 0.00009 -0.00022 -0.00013 -3.14156 D111 -3.14138 0.00000 -0.00005 0.00008 0.00003 -3.14135 D112 0.00052 -0.00000 0.00003 -0.00014 -0.00011 0.00041 Item Value Threshold Converged? Maximum Force 0.006680 0.000002 NO RMS Force 0.000534 0.000001 NO Maximum Displacement 0.088524 0.000006 NO RMS Displacement 0.013335 0.000004 NO Predicted change in Energy=-5.311935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.690266 5.296725 7.296501 2 9 0 -1.143359 7.896941 3.781528 3 9 0 3.810326 9.714269 3.898047 4 8 0 3.132399 5.682334 4.876948 5 1 0 3.379863 5.427574 3.962995 6 7 0 5.366391 7.372482 0.978028 7 7 0 4.518034 5.986124 2.532092 8 7 0 5.012587 7.103032 3.117248 9 7 0 2.009698 7.554963 8.466110 10 7 0 -0.421099 9.352344 15.454220 11 6 0 4.750030 6.197919 1.251148 12 6 0 5.508533 7.914966 2.175520 13 6 0 4.928514 7.269475 4.559887 14 6 0 3.521145 6.995210 5.051979 15 6 0 2.374814 8.047390 4.904542 16 6 0 1.033878 7.528214 4.549050 17 6 0 0.074856 8.361966 4.113678 18 6 0 0.268348 9.793877 4.224648 19 6 0 1.545407 10.219561 4.197121 20 6 0 2.581589 9.399965 4.365633 21 6 0 3.022668 7.626793 6.280963 22 6 0 2.270320 6.940445 7.350982 23 6 0 1.056637 5.498172 8.877008 24 6 0 1.319173 6.752348 9.347991 25 6 0 0.939862 7.296068 10.665261 26 6 0 0.272402 6.512479 11.613841 27 6 0 -0.079558 7.036597 12.844769 28 6 0 0.235487 8.364980 13.148580 29 6 0 0.903427 9.158027 12.211434 30 6 0 1.249665 8.622590 10.982685 31 6 0 -0.126536 8.912868 14.422671 32 1 0 4.464938 5.480351 0.495365 33 1 0 5.956986 8.870533 2.402685 34 1 0 0.831951 6.471295 4.655735 35 1 0 -0.585206 10.411781 4.496135 36 1 0 3.628056 8.431763 6.683064 37 1 0 0.536429 4.686427 9.362279 38 1 0 0.023434 5.480793 11.396477 39 1 0 -0.596098 6.421255 13.571772 40 1 0 1.147964 10.187038 12.447216 41 1 0 1.767105 9.230540 10.251753 42 1 0 5.263370 8.272292 4.805245 43 1 0 5.590304 6.545230 5.040166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.210143 0.000000 3 F 5.963123 5.277807 0.000000 4 O 2.843006 4.938273 4.204085 0.000000 5 H 3.739536 5.156573 4.308744 0.980536 0.000000 6 N 7.599064 7.107145 4.053618 4.800927 4.079092 7 N 5.583112 6.104398 4.033082 2.740551 1.911777 8 N 5.636197 6.242374 2.978865 2.941093 2.487616 9 N 2.563134 5.657210 5.363960 4.201105 5.165383 10 N 9.351699 11.785228 12.311827 11.746277 12.723970 11 C 6.835247 6.634873 4.500426 4.003621 3.134470 12 C 6.903535 6.843044 3.014714 4.234191 3.730070 13 C 4.676222 6.153633 2.768645 2.417762 2.479355 14 C 3.357804 4.917800 2.967906 1.380363 1.913983 15 C 3.708939 3.696124 2.419135 2.483584 2.959742 16 C 3.599844 2.337822 3.593230 2.813998 3.203092 17 C 4.704850 1.345593 3.978562 4.136615 4.422266 18 C 5.628722 2.405751 3.557894 5.053027 5.367923 19 C 5.819060 3.577254 2.339792 4.854601 5.136457 20 C 5.120647 4.059002 1.351746 3.792838 4.071763 21 C 2.869814 4.865793 3.264391 2.400880 3.215141 22 C 1.743916 5.030815 4.689188 2.906350 3.872767 23 C 1.714662 6.046321 7.081549 4.510342 5.435981 24 C 2.542667 6.193518 6.684363 4.941958 5.916050 25 C 3.988611 7.217108 7.738375 6.396556 7.373280 26 C 4.704022 8.078753 9.072037 7.365763 8.328793 27 C 6.078051 9.165926 10.116569 8.696946 9.666564 28 C 6.765900 9.479554 10.008617 9.165620 10.143493 29 C 6.299629 8.766013 8.824504 8.416855 9.385402 30 C 4.984321 7.622978 7.611888 7.033479 8.001370 31 C 8.195093 10.737782 11.265382 10.591404 11.569224 32 H 7.347652 6.934823 5.471090 4.584182 3.633818 33 H 7.411238 7.298218 2.748845 4.925940 4.574942 34 H 3.014957 2.588156 4.467850 2.442019 2.839208 35 H 6.259682 2.673316 4.490538 6.027710 6.391271 36 H 3.736281 5.609932 3.071541 3.326724 4.060237 37 H 2.443612 6.653862 8.115136 5.277224 6.147088 38 H 4.429674 8.073824 9.406877 7.225687 8.156293 39 H 6.772817 9.915948 11.128408 9.489345 10.446256 40 H 7.123139 9.251425 8.966603 9.029912 9.980776 41 H 4.920804 7.218940 6.691661 6.583489 7.524096 42 H 5.275171 6.498850 2.239116 3.354707 3.514172 43 H 4.675480 6.982371 3.809930 2.610081 2.701019 6 7 8 9 10 6 N 0.000000 7 N 2.248737 0.000000 8 N 2.184959 1.354427 0.000000 9 N 8.208049 6.630654 6.150765 0.000000 10 N 15.715440 14.237551 13.666939 7.614003 0.000000 11 C 1.354288 1.318900 2.090573 7.836240 15.440798 12 C 1.322301 2.197422 1.338675 7.207147 14.613366 13 C 3.609995 2.434633 1.454641 4.884626 12.314349 14 C 4.488246 2.891690 2.445242 3.775458 11.371191 15 C 4.982224 3.804041 3.323264 3.613939 10.991621 16 C 5.616682 4.311090 4.249819 4.036867 11.152002 17 C 6.229905 5.280896 5.192203 4.830997 11.394504 18 C 6.511048 5.951769 5.565500 5.102454 11.259377 19 C 5.750508 5.434227 4.785418 5.053703 11.460432 20 C 4.831322 4.331974 3.569890 4.532660 11.488045 21 C 5.803347 4.356828 3.774016 2.409592 9.949156 22 C 7.098371 5.402281 5.046877 1.299641 8.872624 23 C 9.191350 7.244123 7.169376 2.303812 7.765183 24 C 9.317769 7.568109 7.251651 1.377944 6.861091 25 C 10.650939 8.981520 8.578861 2.459236 5.386522 26 C 11.824080 10.038954 9.747318 3.743418 4.826415 27 C 13.061039 11.339870 10.979937 4.879175 3.505506 28 C 13.245134 11.692261 11.182165 5.072423 2.592676 29 C 12.218659 10.808145 10.188838 4.221505 3.508246 30 C 10.890517 9.436403 8.850634 2.837362 4.828936 31 C 14.604913 13.096706 12.549848 6.472095 1.159311 32 H 2.150754 2.099258 3.131658 8.594475 16.205957 33 H 2.150025 3.226010 2.127569 7.353702 14.534603 34 H 5.907522 4.281641 4.499305 4.132842 11.246238 35 H 7.552213 7.034697 6.647138 5.536753 11.010403 36 H 6.057336 4.899364 4.049382 2.562638 9.704448 37 H 10.041867 8.012106 8.054588 3.346960 7.733007 38 H 11.860429 9.951588 9.801477 4.102984 5.625992 39 H 13.966335 12.174490 11.883570 5.843222 3.487910 40 H 12.540300 11.283383 10.559105 4.849702 3.492957 41 H 10.119744 8.814023 8.121613 2.460677 5.645241 42 H 3.932920 3.308974 2.068670 4.950038 12.119422 43 H 4.151561 2.784385 2.083870 5.057410 12.347849 11 12 13 14 15 11 C 0.000000 12 C 2.092377 0.000000 13 C 3.482506 2.537378 0.000000 14 C 4.073346 3.615201 1.515937 0.000000 15 C 4.733866 4.157559 2.691714 1.562976 0.000000 16 C 5.143503 5.079936 3.903236 2.592976 1.481224 17 C 5.893592 5.786286 4.995061 3.824309 2.452393 18 C 6.469783 5.932012 5.310569 4.370092 2.819516 19 C 5.926380 5.010429 4.503335 3.876953 2.430368 20 C 4.965405 3.945734 3.175654 2.671457 1.470591 21 C 5.506769 4.808038 2.592687 1.468938 1.578338 22 C 6.626332 6.182324 3.868393 2.617819 2.687250 23 C 8.502031 8.400608 6.063537 4.790174 4.900672 24 C 8.811188 8.387297 6.018363 4.833568 4.747183 25 C 10.215128 9.660823 7.292849 6.185667 5.984100 26 C 11.293074 10.884206 8.485911 7.337942 7.196581 27 C 12.587309 12.076058 9.683712 8.584541 8.372147 28 C 12.908375 12.182593 9.848364 8.844590 8.523012 29 C 11.986929 11.111785 8.849526 7.923889 7.535858 30 C 10.622353 9.808406 7.524438 6.556009 6.208110 31 C 14.305274 13.518229 11.203962 10.236838 9.879300 32 H 1.080458 3.136776 4.464999 4.893698 5.513543 33 H 3.150499 1.079732 2.876571 4.058192 4.446214 34 H 5.197816 5.486900 4.174698 2.768259 2.219550 35 H 7.533347 6.982334 6.346594 5.370665 3.810362 36 H 5.979514 4.911336 2.747723 2.176132 2.209411 37 H 9.264420 9.316372 7.001822 5.728673 5.877682 38 H 11.215288 11.001708 8.602218 7.401358 7.366249 39 H 13.432376 13.014309 10.604474 9.479872 9.305455 40 H 12.419335 11.387915 9.220341 8.396981 7.935690 41 H 9.955175 8.997475 6.799825 5.925454 5.510155 42 H 4.147065 2.665190 1.085343 2.174204 2.898999 43 H 3.896581 3.176329 1.092321 2.117556 3.551656 16 17 18 19 20 16 C 0.000000 17 C 1.343285 0.000000 18 C 2.413401 1.449180 0.000000 19 C 2.762040 2.370684 1.346419 0.000000 20 C 2.435672 2.724817 2.350771 1.331844 0.000000 21 C 2.639039 3.731917 4.063369 3.639663 2.647108 22 C 3.118507 4.161842 4.682300 4.607054 3.880521 23 C 4.780461 5.643981 6.381139 6.665715 6.156458 24 C 4.869619 5.615802 6.050105 6.213229 5.781649 25 C 6.121337 6.693849 6.940568 7.123927 6.841562 26 C 7.177941 7.727359 8.085033 8.388727 8.136734 27 C 8.384532 8.832463 9.057048 9.357008 9.195812 28 C 8.676954 9.036331 9.037665 9.234933 9.149620 29 C 7.834886 8.178869 8.037187 8.109760 8.026915 30 C 6.529615 6.973619 6.928633 6.977224 6.794388 31 C 10.037540 10.325666 10.243621 10.443405 10.426659 32 H 5.691949 6.377203 7.079932 6.684817 5.821456 33 H 5.535855 6.146999 6.044231 4.949941 3.940402 34 H 1.081311 2.107523 3.397504 3.843025 3.423813 35 H 3.307445 2.187167 1.088147 2.160062 3.327070 36 H 3.478530 4.385412 4.380274 3.703183 2.720845 37 H 5.611630 6.424209 7.249357 7.636261 7.167049 38 H 7.218046 7.832175 8.372443 8.752317 8.446114 39 H 9.235350 9.678434 9.974496 10.339113 10.184469 40 H 8.334470 8.598274 8.278824 8.259727 8.245408 41 H 5.996361 6.426048 6.236153 6.138882 5.944619 42 H 4.302079 5.235167 5.253813 4.240863 2.942253 43 H 4.687053 5.880398 6.288243 5.529253 4.202008 21 22 23 24 25 21 C 0.000000 22 C 1.477174 0.000000 23 C 3.890470 2.425269 0.000000 24 C 3.615689 2.219933 1.365177 0.000000 25 C 4.865134 3.589015 2.538487 1.474690 0.000000 26 C 6.102889 4.727240 3.022268 2.507458 1.399756 27 C 7.283933 5.976024 4.404636 3.776864 2.420082 28 C 7.448319 6.307296 5.209531 4.268424 2.793849 29 C 6.481230 5.514532 4.953424 3.762904 2.420510 30 C 5.122630 4.130449 3.772681 2.484927 1.398713 31 C 8.823768 7.722963 6.619247 5.701781 4.227218 32 H 6.337232 7.344911 9.048137 9.480654 10.915575 33 H 5.019776 6.465477 8.792218 8.615875 9.793909 34 H 2.962395 3.090852 4.337810 4.725848 6.066820 35 H 4.894745 5.324881 6.784634 6.368565 7.077543 36 H 1.084506 2.124521 4.475661 3.905536 4.937012 37 H 4.931698 3.483144 1.079368 2.209281 2.944613 38 H 6.306283 4.852330 2.723149 2.737168 2.160958 39 H 8.228285 6.869071 5.062057 4.649539 3.401804 40 H 6.934843 6.145864 5.894081 4.629429 3.402408 41 H 4.462691 3.729910 4.040453 2.675606 2.144179 42 H 2.759557 4.148848 6.478549 6.205116 7.347484 43 H 3.049936 4.064278 6.030905 6.069828 7.337033 26 27 28 29 30 26 C 0.000000 27 C 1.383386 0.000000 28 C 2.405940 1.398627 0.000000 29 C 2.784643 2.422363 1.397609 0.000000 30 C 2.409558 2.783805 2.405416 1.384340 0.000000 31 C 3.716253 2.452015 1.433370 2.451631 3.716409 32 H 11.927413 13.250741 13.649660 12.785771 11.410325 33 H 11.077920 12.200013 12.184638 11.037784 9.789624 34 H 6.980690 8.258977 8.721825 8.019490 6.695734 35 H 8.160992 9.019270 8.929039 7.956994 6.974473 36 H 6.265511 7.325265 7.301841 6.205960 4.917306 37 H 2.910964 4.246231 5.287570 5.314846 4.315994 38 H 1.083332 2.128069 3.381326 3.867893 3.397905 39 H 2.143853 1.083509 2.156083 3.404265 3.867310 40 H 3.868269 3.404430 2.155092 1.083630 2.145389 41 H 3.387813 3.866172 3.389197 2.142790 1.082409 42 H 8.623438 9.731792 9.741635 8.639749 7.375181 43 H 8.455433 9.659224 9.885946 8.956595 7.646574 31 32 33 34 35 31 C 0.000000 32 H 15.060998 0.000000 33 H 13.471863 4.166222 0.000000 34 H 10.113012 5.611528 6.090859 0.000000 35 H 10.049539 8.113515 7.039763 4.190613 0.000000 36 H 8.615680 6.906433 4.892656 3.971359 5.143414 37 H 6.626454 9.730656 9.763459 5.042286 7.597178 38 H 4.578152 11.771203 11.295383 6.860933 8.502929 39 H 2.674444 14.053178 13.179165 9.029814 9.914212 40 H 2.674001 13.266573 11.213942 8.637927 8.140889 41 H 4.591661 10.794875 8.904638 6.308990 6.328967 42 H 11.043383 5.196873 2.571243 4.785751 6.235287 43 H 11.239189 4.801629 3.535222 4.774429 7.306375 36 37 38 39 40 36 H 0.000000 37 H 5.546521 0.000000 38 H 6.627050 2.243244 0.000000 39 H 8.327059 4.691703 2.449529 0.000000 40 H 6.515926 6.336208 4.951501 4.299709 0.000000 41 H 4.103258 4.791106 4.290849 4.949681 2.473516 42 H 2.495173 7.481241 8.870950 10.705685 8.888337 43 H 3.179392 6.904887 8.516206 10.539223 9.373448 41 42 43 41 H 0.000000 42 H 6.542672 0.000000 43 H 6.999170 1.773364 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191488 0.0637138 0.0615570 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4945441027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.012708 -0.007979 0.004874 Rot= 1.000000 0.000156 -0.000024 -0.000478 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.33D-15 for 2328. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2234 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2328. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 1247. Error on total polarization charges = 0.01043 SCF Done: E(RCAM-B3LYP) = -1754.11974741 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000185712 0.000011152 -0.000096863 2 9 0.000599322 0.000303478 0.000174215 3 9 0.000769702 0.000172362 -0.000196401 4 8 0.000221828 0.000523715 0.000412257 5 1 0.000080661 -0.000185245 -0.000688860 6 7 -0.000293581 -0.000229262 0.001217697 7 7 -0.000163715 -0.000051673 -0.000134112 8 7 -0.000280051 0.000207905 0.001193989 9 7 -0.000112724 -0.000369805 -0.000301755 10 7 0.001157239 -0.001495856 -0.003853862 11 6 0.000142652 0.000043483 -0.000562985 12 6 0.000433668 0.000034662 -0.001035149 13 6 0.000152936 -0.000137557 -0.000317519 14 6 -0.000294410 -0.000363602 0.000027141 15 6 -0.000447543 0.000562440 -0.000396344 16 6 0.000460849 -0.000461299 0.000140203 17 6 -0.000919572 0.000277410 -0.000265311 18 6 0.000374261 -0.000967692 0.000091774 19 6 0.000189603 0.000715262 -0.000173432 20 6 -0.000948548 -0.000420553 0.000342829 21 6 0.000283466 -0.000142567 0.000161000 22 6 -0.000118505 0.000118539 0.000330652 23 6 0.000046299 0.000119811 -0.000130434 24 6 0.000030813 0.000124453 0.000146463 25 6 -0.000015634 -0.000128979 0.000019007 26 6 0.000084623 0.000439288 0.000064386 27 6 0.000230122 0.000118735 -0.000423671 28 6 0.000031788 0.000345176 0.000194954 29 6 -0.000114917 -0.000658734 -0.000245335 30 6 0.000028577 0.000076151 0.000065419 31 6 -0.001296158 0.001395937 0.004091457 32 1 -0.000005908 -0.000051269 -0.000116568 33 1 -0.000099164 0.000204277 -0.000062972 34 1 -0.000117196 -0.000025948 0.000090335 35 1 -0.000123651 0.000086976 -0.000049254 36 1 -0.000002813 0.000129401 0.000101747 37 1 -0.000090927 -0.000017839 0.000156637 38 1 -0.000030471 -0.000190047 -0.000124297 39 1 -0.000063217 0.000043679 0.000172137 40 1 -0.000026766 0.000100249 0.000133586 41 1 0.000036235 -0.000069812 -0.000167206 42 1 -0.000105762 0.000076177 -0.000018190 43 1 0.000130874 -0.000262978 0.000032636 ------------------------------------------------------------------- Cartesian Forces: Max 0.004091457 RMS 0.000642764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290264 RMS 0.000330302 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.70D-05 DEPred=-5.31D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3988D-01 Trust test= 1.07D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00488 0.00934 0.01040 0.01100 0.01161 Eigenvalues --- 0.01438 0.01577 0.01631 0.01639 0.01666 Eigenvalues --- 0.01748 0.01803 0.01867 0.01904 0.02037 Eigenvalues --- 0.02101 0.02115 0.02123 0.02172 0.02178 Eigenvalues --- 0.02202 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02283 0.02343 0.02398 0.02491 Eigenvalues --- 0.02516 0.02555 0.02567 0.02593 0.02715 Eigenvalues --- 0.02926 0.03402 0.04588 0.05260 0.05681 Eigenvalues --- 0.06481 0.09164 0.09284 0.11109 0.12587 Eigenvalues --- 0.13000 0.15778 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16035 Eigenvalues --- 0.16117 0.17539 0.17991 0.20316 0.20797 Eigenvalues --- 0.22001 0.22667 0.22972 0.23167 0.23420 Eigenvalues --- 0.23649 0.23998 0.24199 0.24505 0.24580 Eigenvalues --- 0.24860 0.24995 0.24998 0.25000 0.25002 Eigenvalues --- 0.28419 0.29645 0.30271 0.30412 0.31297 Eigenvalues --- 0.33072 0.33246 0.33449 0.34399 0.34928 Eigenvalues --- 0.35000 0.35236 0.35247 0.35353 0.35438 Eigenvalues --- 0.35470 0.35481 0.35615 0.35649 0.35796 Eigenvalues --- 0.35911 0.35982 0.36012 0.39837 0.40347 Eigenvalues --- 0.41361 0.42116 0.42752 0.45996 0.46120 Eigenvalues --- 0.47045 0.47813 0.48010 0.48482 0.48740 Eigenvalues --- 0.49951 0.51024 0.51366 0.52005 0.53981 Eigenvalues --- 0.54844 0.55550 0.57127 0.58573 0.59795 Eigenvalues --- 0.62334 0.64933 1.34414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.52369403D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83816 -0.41392 0.10819 -0.53244 Iteration 1 RMS(Cart)= 0.01898106 RMS(Int)= 0.00007881 Iteration 2 RMS(Cart)= 0.00015545 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29552 -0.00005 -0.00053 -0.00008 -0.00062 3.29491 R2 3.24024 0.00018 -0.00052 0.00091 0.00039 3.24063 R3 2.54280 -0.00069 0.00215 -0.00213 0.00002 2.54282 R4 2.55443 0.00081 -0.00177 0.00236 0.00060 2.55503 R5 1.85294 0.00071 -0.00029 0.00176 0.00147 1.85442 R6 2.60851 -0.00037 -0.00112 -0.00059 -0.00171 2.60680 R7 2.55923 -0.00037 0.00012 -0.00096 -0.00084 2.55839 R8 2.49879 -0.00064 0.00114 -0.00151 -0.00038 2.49841 R9 2.55950 0.00044 -0.00157 0.00187 0.00030 2.55980 R10 2.49236 0.00014 0.00017 0.00018 0.00035 2.49271 R11 2.52973 0.00049 -0.00112 0.00139 0.00027 2.53000 R12 2.74887 -0.00053 0.00116 -0.00213 -0.00097 2.74790 R13 2.45597 -0.00039 0.00059 -0.00095 -0.00035 2.45561 R14 2.60394 -0.00020 -0.00065 -0.00028 -0.00094 2.60300 R15 2.19078 -0.00429 0.00112 -0.00429 -0.00318 2.18760 R16 2.04177 0.00012 -0.00023 0.00053 0.00030 2.04207 R17 2.04040 0.00013 -0.00008 0.00045 0.00037 2.04076 R18 2.86471 -0.00018 -0.00030 -0.00043 -0.00073 2.86397 R19 2.05100 0.00003 0.00004 -0.00012 -0.00009 2.05092 R20 2.06419 0.00027 0.00000 0.00097 0.00097 2.06516 R21 2.95360 0.00001 0.00490 -0.00056 0.00434 2.95794 R22 2.77589 0.00020 -0.00195 0.00075 -0.00122 2.77467 R23 2.79911 -0.00013 -0.00270 0.00045 -0.00227 2.79684 R24 2.77901 -0.00005 -0.00392 0.00179 -0.00211 2.77690 R25 2.98263 0.00024 0.00309 0.00089 0.00399 2.98662 R26 2.53844 0.00024 -0.00004 0.00054 0.00048 2.53892 R27 2.04338 0.00006 -0.00018 0.00029 0.00011 2.04349 R28 2.73855 -0.00035 -0.00278 -0.00053 -0.00332 2.73524 R29 2.54436 0.00013 0.00366 -0.00097 0.00270 2.54706 R30 2.05630 0.00013 0.00003 0.00047 0.00050 2.05680 R31 2.51682 -0.00003 0.00402 -0.00135 0.00268 2.51950 R32 2.79145 0.00006 -0.00021 0.00024 0.00003 2.79149 R33 2.04942 0.00013 -0.00007 0.00049 0.00041 2.04983 R34 2.57981 -0.00005 0.00034 -0.00021 0.00013 2.57994 R35 2.03971 0.00013 -0.00023 0.00053 0.00030 2.04001 R36 2.78676 -0.00008 0.00026 -0.00038 -0.00012 2.78664 R37 2.64516 -0.00023 0.00018 -0.00069 -0.00052 2.64464 R38 2.64318 -0.00016 -0.00056 -0.00024 -0.00080 2.64238 R39 2.61422 -0.00001 0.00044 -0.00019 0.00025 2.61447 R40 2.04720 0.00021 -0.00030 0.00085 0.00054 2.04774 R41 2.64302 -0.00012 -0.00021 -0.00025 -0.00046 2.64256 R42 2.04753 0.00012 -0.00023 0.00049 0.00026 2.04780 R43 2.64110 -0.00011 -0.00005 -0.00028 -0.00033 2.64077 R44 2.70868 0.00021 -0.00017 0.00069 0.00053 2.70920 R45 2.61602 0.00004 0.00057 -0.00009 0.00048 2.61651 R46 2.04776 0.00012 -0.00032 0.00052 0.00019 2.04796 R47 2.04546 0.00009 0.00003 0.00031 0.00033 2.04579 A1 1.55418 -0.00009 -0.00074 0.00010 -0.00065 1.55353 A2 1.86945 0.00006 -0.00059 0.00100 0.00040 1.86985 A3 1.79476 0.00067 -0.00302 0.00429 0.00127 1.79603 A4 1.79563 0.00010 -0.00146 0.00207 0.00061 1.79624 A5 1.90870 -0.00025 0.00069 -0.00107 -0.00038 1.90832 A6 2.09638 -0.00001 0.00198 -0.00102 0.00096 2.09734 A7 2.27797 0.00027 -0.00269 0.00210 -0.00059 2.27738 A8 1.95435 0.00022 -0.00070 0.00112 0.00042 1.95477 A9 1.99896 -0.00032 0.00244 -0.00344 -0.00101 1.99795 A10 2.15918 0.00011 -0.00121 0.00133 0.00012 2.15930 A11 2.12505 0.00021 -0.00122 0.00211 0.00089 2.12594 A12 1.92669 -0.00020 0.00136 -0.00183 -0.00048 1.92620 A13 2.21212 0.00002 -0.00114 0.00051 -0.00064 2.21148 A14 2.14437 0.00018 -0.00021 0.00135 0.00113 2.14550 A15 1.93359 -0.00044 0.00212 -0.00392 -0.00180 1.93179 A16 1.88819 0.00015 -0.00245 0.00182 -0.00063 1.88755 A17 1.90200 0.00010 0.00196 -0.00110 0.00086 1.90286 A18 1.96082 0.00004 -0.00183 0.00091 -0.00093 1.95989 A19 1.87526 0.00015 0.00114 0.00034 0.00148 1.87674 A20 1.90318 0.00001 -0.00081 0.00194 0.00113 1.90431 A21 1.97400 -0.00018 0.00273 -0.00335 -0.00064 1.97337 A22 2.00619 0.00013 0.00117 -0.00180 -0.00063 2.00555 A23 2.00364 0.00023 -0.00045 0.00337 0.00292 2.00657 A24 2.12761 -0.00004 -0.00468 0.00326 -0.00141 2.12620 A25 2.10463 -0.00004 -0.00062 0.00040 -0.00022 2.10441 A26 2.03829 -0.00011 -0.00019 -0.00221 -0.00239 2.03590 A27 2.15389 -0.00009 -0.00114 0.00125 0.00012 2.15401 A28 1.94090 0.00020 0.00203 0.00074 0.00275 1.94366 A29 2.08000 -0.00003 -0.00087 -0.00036 -0.00123 2.07878 A30 2.10245 -0.00012 0.00009 -0.00005 0.00005 2.10250 A31 2.10198 -0.00026 -0.00189 -0.00032 -0.00227 2.09971 A32 2.08056 0.00021 0.00118 0.00065 0.00186 2.08243 A33 2.10057 0.00006 0.00071 -0.00035 0.00038 2.10095 A34 2.10814 0.00010 -0.00195 0.00110 -0.00083 2.10732 A35 2.07288 -0.00006 -0.00069 -0.00031 -0.00099 2.07189 A36 2.08650 -0.00003 0.00255 -0.00096 0.00156 2.08805 A37 2.02358 0.00047 0.00569 0.00104 0.00671 2.03028 A38 2.06628 -0.00023 -0.00207 -0.00047 -0.00255 2.06373 A39 2.17678 -0.00022 -0.00272 -0.00013 -0.00288 2.17390 A40 2.14216 -0.00055 -0.00960 0.00039 -0.00922 2.13294 A41 2.05831 -0.00016 -0.00288 0.00132 -0.00157 2.05674 A42 2.11806 -0.00004 -0.00290 -0.00055 -0.00346 2.11460 A43 2.09783 0.00021 0.00652 -0.00067 0.00581 2.10364 A44 2.18842 0.00006 0.00042 0.00058 0.00100 2.18942 A45 2.02630 0.00006 -0.00043 0.00142 0.00098 2.02728 A46 2.14893 0.00010 -0.00199 0.00029 -0.00170 2.14722 A47 1.93336 -0.00002 -0.00235 0.00005 -0.00231 1.93105 A48 1.93972 -0.00009 0.00161 -0.00134 0.00025 1.93997 A49 1.98862 -0.00000 0.00093 -0.00053 0.00040 1.98902 A50 2.19533 0.00017 -0.00061 0.00117 0.00056 2.19588 A51 2.09898 -0.00017 -0.00036 -0.00060 -0.00096 2.09802 A52 1.93357 -0.00002 0.00075 -0.00022 0.00052 1.93410 A53 2.09920 0.00014 -0.00179 0.00158 -0.00022 2.09898 A54 2.25040 -0.00012 0.00104 -0.00135 -0.00031 2.25009 A55 1.99400 -0.00012 -0.00025 -0.00045 -0.00070 1.99330 A56 2.07809 -0.00007 0.00007 -0.00034 -0.00027 2.07782 A57 2.21109 0.00018 0.00018 0.00080 0.00097 2.21206 A58 2.11950 0.00015 0.00008 0.00070 0.00078 2.12029 A59 2.08911 -0.00008 0.00006 -0.00038 -0.00032 2.08879 A60 2.07457 -0.00007 -0.00014 -0.00033 -0.00047 2.07410 A61 2.10856 0.00007 0.00006 0.00028 0.00034 2.10890 A62 2.10218 -0.00012 0.00028 -0.00089 -0.00061 2.10157 A63 2.07244 0.00005 -0.00034 0.00061 0.00027 2.07271 A64 2.08956 0.00015 -0.00024 0.00086 0.00063 2.09019 A65 2.09804 0.00007 -0.00024 0.00080 0.00056 2.09860 A66 2.09558 -0.00023 0.00048 -0.00166 -0.00119 2.09440 A67 2.09547 -0.00033 0.00042 -0.00181 -0.00140 2.09407 A68 2.09351 0.00005 0.00009 0.00030 0.00039 2.09389 A69 2.09421 0.00028 -0.00051 0.00152 0.00101 2.09522 A70 2.08890 0.00026 -0.00050 0.00157 0.00107 2.08996 A71 2.09530 -0.00025 0.00061 -0.00184 -0.00122 2.09407 A72 2.09899 -0.00001 -0.00011 0.00027 0.00016 2.09915 A73 2.10930 -0.00008 0.00040 -0.00057 -0.00017 2.10914 A74 2.07751 -0.00013 0.00045 -0.00116 -0.00070 2.07681 A75 2.09637 0.00020 -0.00085 0.00172 0.00087 2.09724 A76 3.13798 0.00033 -0.00822 0.02500 0.01677 3.15475 A77 3.14152 0.00001 0.00059 0.00035 0.00094 3.14246 D1 0.00927 0.00004 0.00140 -0.00135 0.00006 0.00932 D2 3.12655 0.00003 -0.00075 0.00068 -0.00008 3.12647 D3 -0.00829 -0.00004 -0.00077 0.00064 -0.00013 -0.00842 D4 3.13750 -0.00001 -0.00025 0.00041 0.00016 3.13766 D5 -0.81129 -0.00001 -0.00517 -0.00085 -0.00601 -0.81729 D6 1.74241 -0.00017 -0.00800 -0.00245 -0.01046 1.73195 D7 2.96287 0.00001 -0.00717 -0.00153 -0.00871 2.95416 D8 -0.00874 0.00004 -0.00007 0.00179 0.00172 -0.00702 D9 3.13377 0.00000 -0.00097 0.00106 0.00009 3.13386 D10 0.00795 -0.00002 0.00115 -0.00223 -0.00108 0.00687 D11 -3.13686 0.00009 -0.00272 0.00559 0.00287 -3.13399 D12 -0.00048 0.00003 0.00167 -0.00083 0.00083 0.00035 D13 3.12515 0.00003 0.00073 -0.00015 0.00056 3.12571 D14 0.00583 -0.00005 -0.00098 -0.00063 -0.00161 0.00423 D15 -3.13666 -0.00001 -0.00010 0.00009 -0.00001 -3.13667 D16 -0.00499 -0.00001 -0.00185 0.00204 0.00019 -0.00480 D17 3.13967 -0.00012 0.00184 -0.00542 -0.00358 3.13609 D18 -3.12841 0.00000 -0.00083 0.00131 0.00047 -3.12794 D19 0.01625 -0.00010 0.00285 -0.00615 -0.00330 0.01295 D20 -0.86268 -0.00004 0.01001 -0.00213 0.00788 -0.85481 D21 -3.01915 0.00010 0.01258 -0.00196 0.01062 -3.00853 D22 1.19696 -0.00006 0.01384 -0.00470 0.00914 1.20611 D23 2.25909 -0.00005 0.00889 -0.00133 0.00755 2.26665 D24 0.10263 0.00008 0.01146 -0.00116 0.01030 0.11292 D25 -1.96444 -0.00007 0.01272 -0.00390 0.00882 -1.95562 D26 -0.00751 -0.00002 -0.00162 0.00165 0.00003 -0.00749 D27 -3.12628 -0.00002 0.00041 -0.00028 0.00013 -3.12614 D28 0.00090 -0.00001 0.00101 -0.00115 -0.00014 0.00076 D29 -3.13961 -0.00000 0.00095 -0.00101 -0.00006 -3.13967 D30 1.14198 -0.00003 0.01025 -0.00194 0.00831 1.15029 D31 -1.36564 0.00009 0.01084 0.00194 0.01278 -1.35286 D32 -2.67273 0.00006 0.01256 -0.00014 0.01242 -2.66031 D33 -3.02710 -0.00012 0.00734 -0.00176 0.00558 -3.02152 D34 0.74846 -0.00001 0.00794 0.00212 0.01005 0.75852 D35 -0.55863 -0.00004 0.00965 0.00004 0.00969 -0.54894 D36 -0.93388 0.00002 0.00599 0.00140 0.00739 -0.92649 D37 2.84168 0.00013 0.00658 0.00529 0.01187 2.85355 D38 1.53459 0.00010 0.00830 0.00320 0.01151 1.54609 D39 -0.03847 0.00020 0.00082 0.00397 0.00478 -0.03370 D40 -2.56784 0.00013 -0.00118 0.00421 0.00303 -2.56481 D41 2.45848 -0.00002 0.00067 -0.00045 0.00022 2.45870 D42 -0.07089 -0.00009 -0.00133 -0.00021 -0.00153 -0.07241 D43 0.09942 -0.00002 -0.00346 0.00323 -0.00023 0.09920 D44 2.66843 0.00001 0.00026 0.00417 0.00443 2.67286 D45 -2.35843 0.00004 -0.00695 0.00383 -0.00312 -2.36155 D46 0.21058 0.00007 -0.00323 0.00476 0.00154 0.21212 D47 -2.88124 0.00007 0.00513 0.00202 0.00716 -2.87407 D48 0.27344 0.00009 0.00547 0.00333 0.00880 0.28224 D49 -0.28015 0.00005 0.00591 0.00214 0.00806 -0.27209 D50 2.87452 0.00007 0.00625 0.00345 0.00970 2.88422 D51 2.28684 0.00008 0.00801 0.00269 0.01070 2.29754 D52 -0.84167 0.00010 0.00835 0.00400 0.01234 -0.82933 D53 0.07481 -0.00004 -0.00815 -0.00422 -0.01238 0.06244 D54 3.07474 -0.00002 -0.00293 -0.00345 -0.00638 3.06836 D55 -2.48407 -0.00002 -0.00946 -0.00307 -0.01252 -2.49659 D56 0.51586 0.00001 -0.00423 -0.00231 -0.00652 0.50933 D57 1.24053 -0.00009 -0.01123 -0.00351 -0.01475 1.22578 D58 -2.04273 -0.00006 -0.00600 -0.00275 -0.00875 -2.05148 D59 -0.20125 -0.00011 -0.00248 -0.00288 -0.00535 -0.20660 D60 -2.55876 -0.00004 0.00027 -0.00103 -0.00076 -2.55952 D61 2.31196 0.00004 0.00041 -0.00204 -0.00163 2.31033 D62 -0.04555 0.00011 0.00316 -0.00019 0.00296 -0.04259 D63 3.13492 0.00004 0.00176 -0.00084 0.00089 3.13581 D64 -0.19827 0.00005 0.00112 -0.00188 -0.00079 -0.19906 D65 -0.01991 0.00002 0.00142 -0.00216 -0.00075 -0.02066 D66 2.93009 0.00003 0.00078 -0.00320 -0.00243 2.92766 D67 -2.83876 0.00006 -0.00826 0.00114 -0.00716 -2.84592 D68 0.48802 -0.00004 -0.01279 -0.00126 -0.01407 0.47395 D69 0.49056 0.00003 -0.00748 0.00201 -0.00552 0.48503 D70 -2.46585 -0.00007 -0.01201 -0.00040 -0.01244 -2.47829 D71 -0.25960 -0.00004 0.00871 -0.00218 0.00650 -0.25310 D72 2.68362 0.00008 0.01372 0.00037 0.01404 2.69766 D73 2.74070 0.00004 0.00306 0.00337 0.00644 2.74714 D74 -0.25428 0.00003 -0.00239 0.00243 0.00005 -0.25424 D75 -0.11321 0.00008 0.01223 0.00172 0.01396 -0.09925 D76 3.00266 0.00008 0.00996 0.00386 0.01384 3.01650 D77 1.22211 0.00005 0.01349 0.00142 0.01490 1.23701 D78 -1.94521 0.00005 0.01122 0.00356 0.01478 -1.93043 D79 -2.70600 0.00001 0.00922 0.00009 0.00931 -2.69669 D80 0.40987 0.00001 0.00695 0.00224 0.00918 0.41905 D81 0.00609 0.00004 0.00006 0.00012 0.00018 0.00627 D82 -3.13668 0.00003 0.00013 -0.00003 0.00009 -3.13659 D83 -3.14016 0.00001 -0.00053 0.00038 -0.00015 -3.14031 D84 0.00025 -0.00000 -0.00046 0.00022 -0.00023 0.00002 D85 -3.10866 -0.00004 -0.00522 -0.00204 -0.00726 -3.11592 D86 0.03290 -0.00003 -0.00529 -0.00178 -0.00706 0.02584 D87 0.03417 -0.00003 -0.00529 -0.00188 -0.00717 0.02700 D88 -3.10746 -0.00002 -0.00536 -0.00161 -0.00697 -3.11443 D89 -3.13945 -0.00000 -0.00021 -0.00018 -0.00038 -3.13983 D90 0.00425 -0.00001 -0.00043 -0.00024 -0.00067 0.00358 D91 0.00218 -0.00001 -0.00014 -0.00044 -0.00058 0.00160 D92 -3.13730 -0.00001 -0.00037 -0.00050 -0.00087 -3.13817 D93 3.14019 0.00000 0.00010 0.00011 0.00022 3.14040 D94 -0.00157 0.00000 0.00016 0.00024 0.00041 -0.00116 D95 -0.00144 0.00001 0.00004 0.00037 0.00041 -0.00103 D96 3.13998 0.00001 0.00010 0.00051 0.00060 3.14059 D97 -0.00133 0.00000 0.00014 0.00020 0.00034 -0.00099 D98 3.14154 0.00000 -0.00001 0.00009 0.00008 -3.14156 D99 3.13819 0.00001 0.00037 0.00025 0.00062 3.13881 D100 -0.00213 0.00000 0.00022 0.00015 0.00036 -0.00176 D101 -0.00029 0.00000 -0.00005 0.00013 0.00008 -0.00021 D102 -3.14126 0.00000 -0.00023 0.00015 -0.00009 -3.14134 D103 3.14003 0.00000 0.00010 0.00023 0.00034 3.14037 D104 -0.00094 0.00000 -0.00008 0.00025 0.00017 -0.00077 D105 0.00101 -0.00000 -0.00005 -0.00020 -0.00025 0.00076 D106 -3.14095 -0.00000 0.00006 -0.00029 -0.00022 -3.14118 D107 -3.14120 -0.00000 0.00013 -0.00022 -0.00008 -3.14128 D108 0.00002 -0.00000 0.00025 -0.00030 -0.00006 -0.00004 D109 -0.00013 0.00000 0.00006 -0.00006 -0.00000 -0.00013 D110 -3.14156 -0.00000 -0.00000 -0.00019 -0.00019 3.14143 D111 -3.14135 0.00000 -0.00006 0.00003 -0.00003 -3.14138 D112 0.00041 -0.00000 -0.00012 -0.00010 -0.00022 0.00019 Item Value Threshold Converged? Maximum Force 0.004290 0.000002 NO RMS Force 0.000330 0.000001 NO Maximum Displacement 0.095758 0.000006 NO RMS Displacement 0.018974 0.000004 NO Predicted change in Energy=-3.752836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712976 5.278651 7.309438 2 9 0 -1.136048 7.891067 3.793395 3 9 0 3.821610 9.707759 3.921439 4 8 0 3.136431 5.672254 4.873441 5 1 0 3.374486 5.424039 3.954365 6 7 0 5.347052 7.404815 0.975982 7 7 0 4.492361 6.007301 2.515138 8 7 0 5.004896 7.109338 3.113239 9 7 0 2.015110 7.544888 8.467870 10 7 0 -0.434801 9.389106 15.432130 11 6 0 4.719111 6.233838 1.235588 12 6 0 5.504673 7.928534 2.179654 13 6 0 4.932912 7.256915 4.558065 14 6 0 3.527606 6.982595 5.054810 15 6 0 2.381049 8.038633 4.912447 16 6 0 1.040343 7.519541 4.560994 17 6 0 0.083829 8.354511 4.121672 18 6 0 0.279499 9.784898 4.225322 19 6 0 1.556108 10.216729 4.203366 20 6 0 2.588602 9.391278 4.377077 21 6 0 3.034771 7.611701 6.286566 22 6 0 2.282845 6.925792 7.357186 23 6 0 1.073121 5.485636 8.886940 24 6 0 1.326759 6.743872 9.352127 25 6 0 0.940596 7.293538 10.664860 26 6 0 0.267256 6.515610 11.613539 27 6 0 -0.090496 7.045756 12.840357 28 6 0 0.223925 8.374879 13.140438 29 6 0 0.897313 9.162058 12.202506 30 6 0 1.249694 8.620854 10.977749 31 6 0 -0.144356 8.928791 14.410436 32 1 0 4.420312 5.531024 0.471056 33 1 0 5.964105 8.876874 2.415905 34 1 0 0.834810 6.463977 4.674558 35 1 0 -0.577543 10.404713 4.482136 36 1 0 3.641066 8.416613 6.688004 37 1 0 0.556155 4.673428 9.375245 38 1 0 0.017888 5.483113 11.399074 39 1 0 -0.611668 6.434725 13.567898 40 1 0 1.141327 10.192000 12.435214 41 1 0 1.771359 9.224625 10.246096 42 1 0 5.272115 8.255782 4.813170 43 1 0 5.595841 6.523947 5.024509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225343 0.000000 3 F 5.961701 5.281585 0.000000 4 O 2.848725 4.933934 4.202509 0.000000 5 H 3.746768 5.143642 4.307117 0.981316 0.000000 6 N 7.605245 7.085538 4.038099 4.804040 4.084759 7 N 5.589385 6.071368 4.015094 2.740875 1.913430 8 N 5.638816 6.227754 2.967347 2.941884 2.491177 9 N 2.563022 5.648039 5.348971 4.205240 5.168910 10 N 9.353444 11.755680 12.276587 11.749664 12.726803 11 C 6.844040 6.600885 4.481901 4.006772 3.139353 12 C 6.907498 6.834087 3.005355 4.237435 3.736280 13 C 4.674567 6.149728 2.765307 2.416186 2.480439 14 C 3.358520 4.915909 2.966056 1.379458 1.914032 15 C 3.716099 3.693782 2.417291 2.484325 2.956508 16 C 3.609427 2.337503 3.596217 2.811347 3.194894 17 C 4.719839 1.345603 3.980248 4.132558 4.409543 18 C 5.645608 2.403524 3.555959 5.049352 5.354386 19 C 5.835830 3.581129 2.339024 4.857847 5.132093 20 C 5.126321 4.057627 1.352063 3.791785 4.066360 21 C 2.869936 4.867204 3.256747 2.401814 3.215654 22 C 1.743589 5.032017 4.680972 2.910148 3.876356 23 C 1.714867 6.050680 7.073664 4.516664 5.443379 24 C 2.543347 6.187162 6.670928 4.947920 5.922076 25 C 3.989386 7.203230 7.720261 6.402405 7.378997 26 C 4.705896 8.063237 9.054924 7.373760 8.337227 27 C 6.079986 9.146324 10.096431 8.704672 9.674550 28 C 6.767899 9.457843 9.985482 9.172247 10.149750 29 C 6.299863 8.744319 8.799169 8.420664 9.388344 30 C 4.984120 7.605214 7.588651 7.036803 8.003892 31 C 8.197401 10.713630 11.240762 10.598249 11.575619 32 H 7.359133 6.890637 5.450569 4.587951 3.638494 33 H 7.413904 7.299416 2.747233 4.929991 4.582036 34 H 3.019730 2.587917 4.473285 2.442097 2.837270 35 H 6.286225 2.665466 4.489172 6.028506 6.379983 36 H 3.735039 5.610328 3.058356 3.328484 4.061939 37 H 2.443785 6.661366 8.108741 5.284100 6.155676 38 H 4.431732 8.060779 9.393134 7.234983 8.166636 39 H 6.775603 9.896302 11.109495 9.498589 10.456143 40 H 7.123297 9.228313 8.938835 9.032660 9.982247 41 H 4.919155 7.201996 6.666201 6.583934 7.523321 42 H 5.268978 6.499040 2.237720 3.352520 3.515296 43 H 4.674217 6.978753 3.808060 2.607086 2.699893 6 7 8 9 10 6 N 0.000000 7 N 2.247787 0.000000 8 N 2.184547 1.354586 0.000000 9 N 8.200600 6.628421 6.148219 0.000000 10 N 15.695460 14.232436 13.658065 7.609476 0.000000 11 C 1.353844 1.319084 2.091350 7.831754 15.429204 12 C 1.322101 2.197376 1.338820 7.201798 14.595847 13 C 3.608975 2.434988 1.454126 4.887031 12.312753 14 C 4.486144 2.886500 2.442979 3.775288 11.365771 15 C 4.969372 3.785636 3.314410 3.608147 10.973446 16 C 5.604750 4.288220 4.240512 4.026722 11.128923 17 C 6.204740 5.246475 5.175354 4.824393 11.369513 18 C 6.473261 5.911276 5.542989 5.101882 11.236522 19 C 5.717878 5.402869 4.768480 5.053257 11.433889 20 C 4.808589 4.306091 3.555702 4.524670 11.461028 21 C 5.795839 4.349981 3.768788 2.408788 9.941753 22 C 7.094970 5.401020 5.045230 1.299454 8.868948 23 C 9.194183 7.250048 7.171533 2.302930 7.768553 24 C 9.314473 7.570204 7.251619 1.377448 6.860524 25 C 10.644416 8.982617 8.577847 2.458561 5.386092 26 C 11.821702 10.044441 9.749505 3.742945 4.830269 27 C 13.056004 11.344210 10.981069 4.878663 3.511001 28 C 13.234857 11.692817 11.180519 5.072486 2.591222 29 C 12.203398 10.803794 10.183353 4.220452 3.500936 30 C 10.876692 9.431931 8.845153 2.836028 4.823821 31 C 14.593239 13.097037 12.547983 6.472447 1.157630 32 H 2.150556 2.100072 3.132722 8.590092 16.195390 33 H 2.149671 3.226503 2.128506 7.348131 14.513115 34 H 5.909735 4.271923 4.499314 4.117122 11.220234 35 H 7.509549 6.993586 6.625481 5.548560 10.997919 36 H 6.046596 4.893087 4.043260 2.563505 9.696297 37 H 10.047925 8.020848 8.058392 3.346216 7.739863 38 H 11.863127 9.960924 9.806627 4.102654 5.632695 39 H 13.964375 12.181843 11.887001 5.843176 3.497858 40 H 12.520803 11.276038 10.551265 4.848764 3.479989 41 H 10.101104 8.804700 8.112204 2.458255 5.638186 42 H 3.931129 3.308268 2.067729 4.946744 12.108494 43 H 4.150710 2.789540 2.084431 5.071557 12.365127 11 12 13 14 15 11 C 0.000000 12 C 2.092932 0.000000 13 C 3.482994 2.536694 0.000000 14 C 4.070230 3.615261 1.515550 0.000000 15 C 4.716260 4.151784 2.692336 1.565272 0.000000 16 C 5.122957 5.076248 3.901419 2.592034 1.480023 17 C 5.857693 5.773945 4.990867 3.822630 2.449964 18 C 6.423293 5.910439 5.306192 4.369343 2.817463 19 C 5.888610 4.992236 4.504345 3.882189 2.434631 20 C 4.937353 3.933416 3.175540 2.672603 1.469472 21 C 5.499807 4.802866 2.591627 1.468293 1.580451 22 C 6.624814 6.180009 3.868796 2.617937 2.687901 23 C 8.508598 8.402029 6.064205 4.790679 4.901537 24 C 8.811719 8.384674 6.020846 4.834010 4.743278 25 C 10.213291 9.655710 7.296087 6.185626 5.976649 26 C 11.296029 10.882328 8.491030 7.339270 7.189739 27 C 12.588176 12.072108 9.688941 8.585417 8.363378 28 C 12.904115 12.174740 9.852996 8.844780 8.512701 29 C 11.977224 11.099861 8.851730 7.921999 7.523863 30 C 10.613406 9.797480 7.525873 6.553929 6.197324 31 C 14.300094 13.509407 11.209061 10.237125 9.868224 32 H 1.080619 3.137387 4.465994 4.890274 5.492964 33 H 3.150999 1.079926 2.876886 4.060621 4.446759 34 H 5.193002 5.493368 4.175735 2.768521 2.219682 35 H 7.482701 6.958896 6.346614 5.375044 3.812711 36 H 5.971225 4.902701 2.747801 2.176375 2.209777 37 H 9.274648 9.319875 7.002545 5.729566 5.879745 38 H 11.223258 11.003754 8.608324 7.403800 7.361490 39 H 13.436644 13.012808 10.611100 9.481899 9.297618 40 H 12.405612 11.372712 9.221731 8.394342 7.922494 41 H 9.940991 8.982481 6.798603 5.921196 5.497828 42 H 4.146464 2.663941 1.085298 2.173179 2.900909 43 H 3.899838 3.174015 1.092834 2.118696 3.555519 16 17 18 19 20 16 C 0.000000 17 C 1.343539 0.000000 18 C 2.413173 1.447424 0.000000 19 C 2.769248 2.375318 1.347847 0.000000 20 C 2.436049 2.722867 2.347323 1.333263 0.000000 21 C 2.638907 3.734513 4.069771 3.648608 2.648039 22 C 3.116896 4.164788 4.690038 4.615734 3.879841 23 C 4.780340 5.649506 6.390945 6.674757 6.155452 24 C 4.861960 5.612191 6.052167 6.214746 5.775130 25 C 6.108863 6.683788 6.936251 7.118624 6.830275 26 C 7.165468 7.716429 8.079242 8.382725 8.125546 27 C 8.369654 8.818089 9.047575 9.346870 9.181838 28 C 8.660542 9.019877 9.026103 9.221625 9.133524 29 C 7.817354 8.161726 8.025278 8.095219 8.009391 30 C 6.513943 6.959595 6.920372 6.966560 6.779019 31 C 10.020030 10.307305 10.229815 10.427590 10.409190 32 H 5.666214 6.332784 7.023979 6.640003 5.789104 33 H 5.539602 6.144929 6.034339 4.941728 3.937617 34 H 1.081367 2.108025 3.396866 3.850382 3.425401 35 H 3.308775 2.184188 1.088413 2.159980 3.326043 36 H 3.477451 4.386781 4.386017 3.709568 2.719933 37 H 5.613538 6.432222 7.261224 7.646988 7.167331 38 H 7.207759 7.823672 8.368782 8.749369 8.437462 39 H 9.221186 9.664392 9.965017 10.329436 10.171240 40 H 8.315983 8.579606 8.265035 8.242328 8.226137 41 H 5.980141 6.411975 6.228104 6.127413 5.927988 42 H 4.302736 5.235096 5.254520 4.245691 2.946315 43 H 4.686002 5.877784 6.287766 5.534470 4.205264 21 22 23 24 25 21 C 0.000000 22 C 1.477191 0.000000 23 C 3.889752 2.424382 0.000000 24 C 3.614982 2.219681 1.365244 0.000000 25 C 4.863770 3.588534 2.539109 1.474626 0.000000 26 C 6.102229 4.727302 3.024005 2.507715 1.399482 27 C 7.282840 5.975976 4.406527 3.777233 2.420192 28 C 7.447070 6.307535 5.211631 4.269394 2.794888 29 C 6.478479 5.513412 4.953783 3.762540 2.420247 30 C 5.119774 4.129056 3.772566 2.484279 1.398287 31 C 8.822633 7.723447 6.621675 5.703029 4.228535 32 H 6.330015 7.343905 9.057199 9.482326 10.914602 33 H 5.016341 6.463332 8.791844 8.611960 9.787127 34 H 2.958998 3.083273 4.331063 4.711689 6.048396 35 H 4.909755 5.343279 6.806197 6.383176 7.085918 36 H 1.084726 2.124880 4.474404 3.905333 4.936519 37 H 4.931219 3.482407 1.079526 2.209322 2.945485 38 H 6.306363 4.852650 2.724764 2.737271 2.160579 39 H 8.227976 6.869664 5.064647 4.650354 3.402162 40 H 6.931735 6.144716 5.894469 4.629189 3.402282 41 H 4.458208 3.727204 4.039169 2.674132 2.143508 42 H 2.755257 4.144470 6.473087 6.201115 7.343721 43 H 3.055336 4.071708 6.037505 6.082903 7.353716 26 27 28 29 30 26 C 0.000000 27 C 1.383518 0.000000 28 C 2.406279 1.398383 0.000000 29 C 2.783441 2.421023 1.397433 0.000000 30 C 2.408623 2.783226 2.406227 1.384596 0.000000 31 C 3.716921 2.452320 1.433648 2.452436 3.717734 32 H 11.931983 13.252977 13.645894 12.775870 11.401336 33 H 11.073668 12.193456 12.174452 11.024123 9.777341 34 H 6.962345 8.238624 8.700336 7.997097 6.674913 35 H 8.166745 9.021068 8.929097 7.957607 6.979537 36 H 6.265564 7.324974 7.301540 6.204321 4.915514 37 H 2.913256 4.248894 5.290349 5.315788 4.316386 38 H 1.083619 2.128590 3.381879 3.866979 3.397099 39 H 2.144427 1.083649 2.155257 3.402890 3.866872 40 H 3.867169 3.402995 2.154274 1.083732 2.145798 41 H 3.386885 3.865768 3.390256 2.143691 1.082585 42 H 8.621011 9.729207 9.738675 8.634959 7.369883 43 H 8.474031 9.679576 9.907156 8.975491 7.663359 31 32 33 34 35 31 C 0.000000 32 H 15.056140 0.000000 33 H 13.460490 4.166586 0.000000 34 H 10.090659 5.603182 6.101905 0.000000 35 H 10.046748 8.051096 7.028283 4.190604 0.000000 36 H 8.615550 6.898137 4.884587 3.967597 5.158978 37 H 6.629629 9.744319 9.764594 5.037874 7.620723 38 H 4.579009 11.781563 11.294797 6.844602 8.510036 39 H 2.673690 14.059330 13.174666 9.010253 9.915293 40 H 2.673982 13.252076 11.197111 8.615097 8.139485 41 H 4.593388 10.780123 8.888867 6.288111 6.335076 42 H 11.040770 5.196521 2.571281 4.787426 6.240672 43 H 11.261828 4.806423 3.532237 4.774251 7.311989 36 37 38 39 40 36 H 0.000000 37 H 5.545212 0.000000 38 H 6.627746 2.245263 0.000000 39 H 8.327458 4.695138 2.450653 0.000000 40 H 6.513916 6.337229 4.950689 4.298031 0.000000 41 H 4.099842 4.790459 4.289864 4.949416 2.474872 42 H 2.490219 7.475698 8.869539 10.704223 8.883012 43 H 3.189130 6.910265 8.534165 10.560806 9.392330 41 42 43 41 H 0.000000 42 H 6.535337 0.000000 43 H 7.013223 1.774462 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198953 0.0637939 0.0616563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5383973743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.024744 -0.014919 0.011536 Rot= 1.000000 0.000321 0.000036 -0.000749 Ang= 0.09 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2101 1819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2944 859. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11977191 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072920 0.000106501 -0.000018516 2 9 0.000534459 0.000268275 0.000087069 3 9 0.000667841 0.000081172 0.000000977 4 8 0.000085637 -0.000118570 0.000183096 5 1 -0.000042243 0.000197352 -0.000124760 6 7 0.000111105 0.000047864 0.000674618 7 7 0.000029583 -0.000326488 0.000070579 8 7 -0.000097909 0.000103511 0.000430285 9 7 0.000072366 -0.000076104 -0.000287620 10 7 -0.000186906 -0.000536467 -0.000050583 11 6 -0.000093568 0.000127435 -0.000076140 12 6 0.000163309 0.000044075 -0.001018209 13 6 0.000228977 -0.000007959 -0.000381746 14 6 -0.000192887 0.000085418 0.000126732 15 6 -0.000088731 0.000077378 -0.000051830 16 6 0.000436647 -0.000112270 0.000119162 17 6 -0.000940756 -0.000139627 -0.000258658 18 6 0.000133738 -0.000087588 0.000107592 19 6 0.000225860 -0.000168248 -0.000240997 20 6 -0.000836347 0.000071145 0.000300270 21 6 -0.000014001 -0.000169881 -0.000122574 22 6 -0.000045082 0.000328341 0.000115184 23 6 -0.000047961 -0.000174996 0.000045942 24 6 -0.000090667 -0.000121038 0.000048838 25 6 -0.000081364 -0.000246855 0.000008672 26 6 -0.000078290 -0.000008020 0.000155753 27 6 0.000103836 -0.000150157 -0.000344852 28 6 -0.000261680 -0.000433015 0.000184392 29 6 0.000053489 -0.000117750 -0.000209773 30 6 0.000052204 0.000430503 0.000254524 31 6 0.000445527 0.001050855 -0.000071912 32 1 0.000008995 -0.000008828 0.000027460 33 1 -0.000067289 0.000002592 0.000004434 34 1 -0.000034758 0.000035730 0.000089929 35 1 -0.000076138 -0.000014006 0.000043919 36 1 0.000047036 -0.000082792 -0.000008382 37 1 -0.000026422 0.000046005 0.000107222 38 1 -0.000009761 -0.000025050 -0.000029219 39 1 -0.000024644 -0.000022557 0.000022038 40 1 0.000007943 0.000069293 0.000027414 41 1 -0.000019864 -0.000035927 0.000019105 42 1 0.000055141 0.000034785 0.000045907 43 1 -0.000179346 -0.000024038 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050855 RMS 0.000251646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157072 RMS 0.000145681 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= -2.45D-05 DEPred=-3.75D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 5.0454D-01 2.2504D-01 Trust test= 6.53D-01 RLast= 7.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00258 0.01015 0.01041 0.01102 0.01176 Eigenvalues --- 0.01440 0.01583 0.01615 0.01636 0.01658 Eigenvalues --- 0.01750 0.01803 0.01859 0.01974 0.02046 Eigenvalues --- 0.02115 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02259 0.02340 0.02398 0.02481 0.02500 Eigenvalues --- 0.02536 0.02556 0.02586 0.02675 0.02837 Eigenvalues --- 0.03091 0.04386 0.04838 0.05424 0.05690 Eigenvalues --- 0.06490 0.09151 0.09270 0.10954 0.12469 Eigenvalues --- 0.12894 0.15798 0.15941 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16050 Eigenvalues --- 0.16262 0.17554 0.17956 0.20373 0.20864 Eigenvalues --- 0.22007 0.22708 0.22940 0.23181 0.23484 Eigenvalues --- 0.23713 0.23991 0.24191 0.24502 0.24611 Eigenvalues --- 0.24857 0.24981 0.24997 0.25000 0.25758 Eigenvalues --- 0.29102 0.29991 0.30401 0.30533 0.31284 Eigenvalues --- 0.33034 0.33228 0.33368 0.34496 0.34925 Eigenvalues --- 0.34998 0.35242 0.35253 0.35367 0.35426 Eigenvalues --- 0.35475 0.35480 0.35628 0.35654 0.35799 Eigenvalues --- 0.35915 0.35993 0.36018 0.39469 0.40340 Eigenvalues --- 0.41292 0.42129 0.42744 0.45983 0.46295 Eigenvalues --- 0.47064 0.47672 0.48066 0.48541 0.49010 Eigenvalues --- 0.50070 0.50862 0.51536 0.52123 0.54126 Eigenvalues --- 0.54810 0.55893 0.57743 0.58605 0.59896 Eigenvalues --- 0.62507 0.64946 1.32246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.98637877D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58180 1.16198 -0.29720 -0.18748 -0.25910 Iteration 1 RMS(Cart)= 0.00525029 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29491 0.00002 -0.00018 0.00003 -0.00015 3.29476 R2 3.24063 0.00004 -0.00045 0.00056 0.00011 3.24074 R3 2.54282 -0.00060 0.00143 -0.00169 -0.00026 2.54256 R4 2.55503 0.00063 -0.00143 0.00190 0.00047 2.55550 R5 1.85442 0.00006 -0.00065 0.00100 0.00035 1.85477 R6 2.60680 -0.00010 -0.00019 -0.00032 -0.00051 2.60629 R7 2.55839 -0.00003 0.00033 -0.00054 -0.00021 2.55818 R8 2.49841 -0.00057 0.00082 -0.00116 -0.00034 2.49807 R9 2.55980 0.00015 -0.00123 0.00139 0.00016 2.55996 R10 2.49271 -0.00003 0.00002 0.00004 0.00006 2.49277 R11 2.53000 0.00044 -0.00079 0.00106 0.00028 2.53028 R12 2.74790 -0.00011 0.00104 -0.00135 -0.00031 2.74759 R13 2.45561 -0.00022 0.00051 -0.00068 -0.00018 2.45543 R14 2.60300 0.00022 -0.00026 0.00019 -0.00007 2.60293 R15 2.18760 -0.00021 0.00158 -0.00231 -0.00073 2.18688 R16 2.04207 -0.00002 -0.00025 0.00030 0.00005 2.04213 R17 2.04076 -0.00003 -0.00019 0.00026 0.00007 2.04083 R18 2.86397 0.00022 0.00013 -0.00012 0.00001 2.86398 R19 2.05092 0.00006 0.00000 0.00004 0.00004 2.05096 R20 2.06516 -0.00010 -0.00025 0.00037 0.00012 2.06528 R21 2.95794 -0.00002 0.00254 -0.00156 0.00100 2.95893 R22 2.77467 -0.00004 -0.00092 0.00047 -0.00047 2.77421 R23 2.79684 -0.00012 -0.00101 0.00028 -0.00074 2.79610 R24 2.77690 -0.00013 -0.00161 0.00082 -0.00078 2.77613 R25 2.98662 -0.00014 0.00069 0.00036 0.00105 2.98767 R26 2.53892 0.00028 -0.00021 0.00050 0.00028 2.53920 R27 2.04349 -0.00002 -0.00015 0.00015 0.00000 2.04349 R28 2.73524 -0.00004 -0.00089 -0.00003 -0.00092 2.73432 R29 2.54706 0.00009 0.00153 -0.00073 0.00080 2.54787 R30 2.05680 0.00006 -0.00014 0.00032 0.00018 2.05698 R31 2.51950 -0.00023 0.00181 -0.00118 0.00064 2.52014 R32 2.79149 -0.00003 -0.00019 0.00018 -0.00001 2.79147 R33 2.04983 -0.00004 -0.00016 0.00021 0.00005 2.04989 R34 2.57994 -0.00005 0.00021 -0.00020 0.00001 2.57995 R35 2.04001 0.00003 -0.00025 0.00034 0.00009 2.04010 R36 2.78664 -0.00004 0.00022 -0.00028 -0.00006 2.78658 R37 2.64464 -0.00002 0.00025 -0.00038 -0.00012 2.64451 R38 2.64238 0.00029 -0.00021 0.00023 0.00002 2.64240 R39 2.61447 -0.00021 0.00028 -0.00036 -0.00008 2.61439 R40 2.04774 0.00003 -0.00036 0.00050 0.00014 2.04789 R41 2.64256 0.00017 -0.00005 0.00007 0.00002 2.64258 R42 2.04780 0.00004 -0.00023 0.00032 0.00009 2.04789 R43 2.64077 0.00001 0.00004 -0.00011 -0.00007 2.64070 R44 2.70920 0.00002 -0.00025 0.00039 0.00013 2.70933 R45 2.61651 -0.00027 0.00030 -0.00037 -0.00007 2.61644 R46 2.04796 0.00007 -0.00028 0.00039 0.00010 2.04806 R47 2.04579 -0.00004 -0.00006 0.00010 0.00003 2.04582 A1 1.55353 0.00013 -0.00045 0.00049 0.00004 1.55357 A2 1.86985 -0.00034 -0.00047 -0.00017 -0.00064 1.86921 A3 1.79603 0.00022 -0.00262 0.00309 0.00048 1.79651 A4 1.79624 -0.00011 -0.00134 0.00142 0.00007 1.79632 A5 1.90832 -0.00006 0.00063 -0.00068 -0.00005 1.90827 A6 2.09734 -0.00044 0.00071 -0.00104 -0.00033 2.09701 A7 2.27738 0.00050 -0.00134 0.00173 0.00039 2.27777 A8 1.95477 0.00003 -0.00063 0.00075 0.00012 1.95489 A9 1.99795 0.00002 0.00218 -0.00244 -0.00026 1.99769 A10 2.15930 0.00001 -0.00100 0.00109 0.00009 2.15939 A11 2.12594 -0.00003 -0.00118 0.00135 0.00017 2.12611 A12 1.92620 -0.00008 0.00115 -0.00139 -0.00025 1.92595 A13 2.21148 0.00005 -0.00070 0.00065 -0.00005 2.21144 A14 2.14550 0.00002 -0.00044 0.00074 0.00030 2.14579 A15 1.93179 -0.00012 0.00205 -0.00274 -0.00069 1.93110 A16 1.88755 0.00018 -0.00063 0.00128 0.00065 1.88820 A17 1.90286 -0.00005 0.00007 -0.00032 -0.00026 1.90260 A18 1.95989 0.00006 -0.00038 0.00052 0.00015 1.96004 A19 1.87674 -0.00007 -0.00015 -0.00007 -0.00022 1.87651 A20 1.90431 0.00001 -0.00098 0.00135 0.00037 1.90468 A21 1.97337 -0.00016 0.00142 -0.00179 -0.00038 1.97299 A22 2.00555 0.00005 0.00107 -0.00118 -0.00011 2.00544 A23 2.00657 -0.00005 -0.00157 0.00212 0.00055 2.00712 A24 2.12620 0.00006 -0.00157 0.00077 -0.00080 2.12540 A25 2.10441 0.00022 -0.00016 0.00099 0.00083 2.10524 A26 2.03590 -0.00007 0.00008 -0.00085 -0.00077 2.03513 A27 2.15401 -0.00002 0.00080 -0.00107 -0.00026 2.15375 A28 1.94366 0.00010 0.00037 0.00066 0.00101 1.94466 A29 2.07878 -0.00010 -0.00025 0.00010 -0.00014 2.07863 A30 2.10250 0.00000 -0.00069 0.00050 -0.00018 2.10232 A31 2.09971 -0.00001 -0.00035 -0.00013 -0.00052 2.09919 A32 2.08243 0.00001 0.00011 0.00032 0.00046 2.08288 A33 2.10095 -0.00000 0.00024 -0.00020 0.00006 2.10101 A34 2.10732 0.00017 -0.00114 0.00110 -0.00002 2.10730 A35 2.07189 0.00000 -0.00024 -0.00003 -0.00026 2.07163 A36 2.08805 -0.00017 0.00130 -0.00101 0.00026 2.08832 A37 2.03028 0.00009 0.00169 0.00028 0.00195 2.03224 A38 2.06373 -0.00010 -0.00063 -0.00025 -0.00088 2.06285 A39 2.17390 0.00001 -0.00103 0.00030 -0.00074 2.17316 A40 2.13294 -0.00002 -0.00331 0.00085 -0.00248 2.13046 A41 2.05674 -0.00020 -0.00079 -0.00002 -0.00082 2.05592 A42 2.11460 0.00017 -0.00134 0.00072 -0.00064 2.11396 A43 2.10364 0.00003 0.00258 -0.00081 0.00174 2.10538 A44 2.18942 -0.00006 -0.00002 0.00008 0.00006 2.18948 A45 2.02728 -0.00001 -0.00054 0.00066 0.00012 2.02740 A46 2.14722 -0.00004 -0.00097 0.00042 -0.00055 2.14667 A47 1.93105 -0.00000 -0.00082 0.00042 -0.00040 1.93065 A48 1.93997 0.00006 0.00092 -0.00063 0.00027 1.94024 A49 1.98902 -0.00006 0.00064 -0.00067 -0.00003 1.98900 A50 2.19588 -0.00017 -0.00060 0.00051 -0.00009 2.19580 A51 2.09802 0.00024 -0.00005 0.00016 0.00010 2.09812 A52 1.93410 -0.00016 0.00049 -0.00058 -0.00009 1.93400 A53 2.09898 0.00020 -0.00124 0.00150 0.00026 2.09924 A54 2.25009 -0.00004 0.00076 -0.00093 -0.00017 2.24992 A55 1.99330 0.00007 -0.00003 -0.00001 -0.00004 1.99327 A56 2.07782 0.00002 0.00008 -0.00012 -0.00004 2.07779 A57 2.21206 -0.00009 -0.00005 0.00012 0.00007 2.21213 A58 2.12029 -0.00007 -0.00009 0.00015 0.00006 2.12035 A59 2.08879 0.00001 0.00010 -0.00015 -0.00006 2.08874 A60 2.07410 0.00007 -0.00001 0.00001 -0.00000 2.07410 A61 2.10890 -0.00008 -0.00003 -0.00000 -0.00003 2.10887 A62 2.10157 0.00002 0.00034 -0.00045 -0.00011 2.10146 A63 2.07271 0.00006 -0.00031 0.00045 0.00014 2.07285 A64 2.09019 0.00003 -0.00032 0.00049 0.00018 2.09037 A65 2.09860 -0.00002 -0.00029 0.00038 0.00008 2.09868 A66 2.09440 -0.00001 0.00061 -0.00087 -0.00026 2.09414 A67 2.09407 0.00002 0.00062 -0.00089 -0.00027 2.09380 A68 2.09389 0.00021 -0.00001 0.00034 0.00033 2.09423 A69 2.09522 -0.00023 -0.00062 0.00056 -0.00006 2.09515 A70 2.08996 -0.00001 -0.00061 0.00082 0.00021 2.09017 A71 2.09407 -0.00001 0.00072 -0.00099 -0.00027 2.09380 A72 2.09915 0.00002 -0.00011 0.00017 0.00006 2.09921 A73 2.10914 -0.00004 0.00034 -0.00043 -0.00008 2.10905 A74 2.07681 0.00000 0.00046 -0.00059 -0.00014 2.07667 A75 2.09724 0.00004 -0.00080 0.00102 0.00022 2.09746 A76 3.15475 -0.00116 -0.01156 -0.00603 -0.01759 3.13716 A77 3.14246 -0.00004 -0.00042 -0.00015 -0.00057 3.14189 D1 0.00932 -0.00000 -0.00093 0.00127 0.00034 0.00966 D2 3.12647 -0.00002 -0.00155 0.00125 -0.00030 3.12618 D3 -0.00842 0.00000 0.00142 -0.00171 -0.00030 -0.00872 D4 3.13766 0.00001 0.00046 -0.00043 0.00002 3.13768 D5 -0.81729 -0.00003 -0.00279 0.00045 -0.00234 -0.81963 D6 1.73195 -0.00008 -0.00201 -0.00249 -0.00451 1.72744 D7 2.95416 -0.00013 -0.00232 -0.00171 -0.00403 2.95013 D8 -0.00702 -0.00007 -0.00113 0.00081 -0.00032 -0.00733 D9 3.13386 0.00001 -0.00036 0.00051 0.00016 3.13402 D10 0.00687 0.00004 0.00077 -0.00058 0.00020 0.00706 D11 -3.13399 0.00004 -0.00246 0.00341 0.00095 -3.13304 D12 0.00035 -0.00004 -0.00043 0.00028 -0.00016 0.00020 D13 3.12571 0.00002 -0.00033 0.00100 0.00067 3.12638 D14 0.00423 0.00006 0.00099 -0.00069 0.00030 0.00452 D15 -3.13667 -0.00001 0.00024 -0.00040 -0.00017 -3.13684 D16 -0.00480 -0.00000 -0.00024 0.00021 -0.00003 -0.00483 D17 3.13609 -0.00000 0.00285 -0.00360 -0.00075 3.13534 D18 -3.12794 -0.00006 -0.00038 -0.00057 -0.00096 -3.12890 D19 0.01295 -0.00006 0.00270 -0.00438 -0.00168 0.01127 D20 -0.85481 0.00003 0.00586 -0.00498 0.00088 -0.85392 D21 -3.00853 -0.00008 0.00543 -0.00472 0.00071 -3.00782 D22 1.20611 -0.00017 0.00693 -0.00689 0.00004 1.20615 D23 2.26665 0.00009 0.00602 -0.00412 0.00190 2.26855 D24 0.11292 -0.00002 0.00559 -0.00386 0.00173 0.11465 D25 -1.95562 -0.00010 0.00708 -0.00602 0.00106 -1.95456 D26 -0.00749 0.00000 0.00017 -0.00045 -0.00028 -0.00777 D27 -3.12614 0.00002 0.00076 -0.00044 0.00032 -3.12582 D28 0.00076 0.00000 0.00097 -0.00093 0.00004 0.00080 D29 -3.13967 -0.00001 0.00034 -0.00036 -0.00002 -3.13969 D30 1.15029 -0.00023 0.00007 -0.00446 -0.00440 1.14589 D31 -1.35286 -0.00016 -0.00187 -0.00046 -0.00233 -1.35519 D32 -2.66031 -0.00024 -0.00095 -0.00180 -0.00275 -2.66306 D33 -3.02152 -0.00005 0.00045 -0.00440 -0.00395 -3.02548 D34 0.75852 0.00002 -0.00149 -0.00040 -0.00189 0.75663 D35 -0.54894 -0.00006 -0.00057 -0.00174 -0.00230 -0.55124 D36 -0.92649 -0.00005 -0.00109 -0.00247 -0.00356 -0.93005 D37 2.85355 0.00002 -0.00303 0.00154 -0.00149 2.85205 D38 1.54609 -0.00006 -0.00211 0.00020 -0.00191 1.54419 D39 -0.03370 -0.00001 -0.00167 0.00239 0.00070 -0.03299 D40 -2.56481 -0.00007 -0.00407 0.00449 0.00043 -2.56438 D41 2.45870 -0.00015 0.00039 -0.00187 -0.00149 2.45721 D42 -0.07241 -0.00021 -0.00201 0.00023 -0.00176 -0.07418 D43 0.09920 -0.00007 -0.00249 0.00217 -0.00032 0.09888 D44 2.67286 -0.00007 -0.00152 0.00222 0.00070 2.67356 D45 -2.36155 -0.00002 -0.00254 0.00086 -0.00167 -2.36322 D46 0.21212 -0.00003 -0.00156 0.00091 -0.00066 0.21146 D47 -2.87407 0.00003 0.00012 0.00302 0.00316 -2.87092 D48 0.28224 0.00003 -0.00015 0.00372 0.00357 0.28581 D49 -0.27209 0.00005 0.00240 0.00065 0.00305 -0.26904 D50 2.88422 0.00005 0.00213 0.00135 0.00347 2.88769 D51 2.29754 0.00006 0.00126 0.00286 0.00412 2.30167 D52 -0.82933 0.00007 0.00099 0.00356 0.00454 -0.82479 D53 0.06244 -0.00011 -0.00222 -0.00334 -0.00557 0.05687 D54 3.06836 -0.00005 0.00082 -0.00418 -0.00336 3.06501 D55 -2.49659 -0.00012 -0.00440 -0.00091 -0.00531 -2.50190 D56 0.50933 -0.00006 -0.00136 -0.00175 -0.00310 0.50624 D57 1.22578 -0.00009 -0.00341 -0.00301 -0.00642 1.21936 D58 -2.05148 -0.00004 -0.00037 -0.00385 -0.00421 -2.05568 D59 -0.20660 0.00003 -0.00088 -0.00059 -0.00147 -0.20807 D60 -2.55952 -0.00003 -0.00018 -0.00058 -0.00075 -2.56028 D61 2.31033 0.00007 -0.00176 0.00186 0.00009 2.31042 D62 -0.04259 0.00002 -0.00106 0.00187 0.00080 -0.04179 D63 3.13581 -0.00002 0.00100 -0.00126 -0.00030 3.13551 D64 -0.19906 0.00001 0.00050 -0.00088 -0.00040 -0.19946 D65 -0.02066 -0.00003 0.00127 -0.00196 -0.00071 -0.02137 D66 2.92766 0.00000 0.00077 -0.00158 -0.00082 2.92684 D67 -2.84592 0.00003 -0.00434 0.00263 -0.00175 -2.84766 D68 0.47395 0.00002 -0.00428 0.00071 -0.00359 0.47036 D69 0.48503 -0.00001 -0.00375 0.00213 -0.00167 0.48336 D70 -2.47829 -0.00003 -0.00369 0.00021 -0.00351 -2.48180 D71 -0.25310 -0.00007 0.00473 -0.00330 0.00141 -0.25169 D72 2.69766 -0.00006 0.00475 -0.00132 0.00339 2.70105 D73 2.74714 0.00010 0.00117 0.00224 0.00341 2.75055 D74 -0.25424 0.00008 -0.00205 0.00317 0.00113 -0.25311 D75 -0.09925 0.00002 0.00319 0.00122 0.00442 -0.09483 D76 3.01650 -0.00000 0.00254 0.00119 0.00374 3.02024 D77 1.23701 0.00001 0.00402 0.00044 0.00446 1.24147 D78 -1.93043 -0.00001 0.00337 0.00041 0.00378 -1.92665 D79 -2.69669 0.00004 0.00265 0.00083 0.00348 -2.69321 D80 0.41905 0.00002 0.00200 0.00081 0.00280 0.42186 D81 0.00627 -0.00001 -0.00166 0.00187 0.00021 0.00649 D82 -3.13659 0.00000 -0.00097 0.00125 0.00028 -3.13631 D83 -3.14031 -0.00001 -0.00060 0.00046 -0.00014 -3.14045 D84 0.00002 0.00000 0.00009 -0.00016 -0.00007 -0.00005 D85 -3.11592 -0.00002 -0.00077 -0.00176 -0.00253 -3.11845 D86 0.02584 -0.00002 -0.00091 -0.00160 -0.00251 0.02332 D87 0.02700 -0.00003 -0.00149 -0.00111 -0.00260 0.02439 D88 -3.11443 -0.00003 -0.00163 -0.00095 -0.00258 -3.11702 D89 -3.13983 -0.00000 -0.00003 -0.00013 -0.00016 -3.13999 D90 0.00358 -0.00001 -0.00007 -0.00022 -0.00029 0.00329 D91 0.00160 -0.00000 0.00011 -0.00029 -0.00018 0.00142 D92 -3.13817 -0.00001 0.00007 -0.00038 -0.00031 -3.13848 D93 3.14040 0.00000 0.00002 0.00010 0.00012 3.14052 D94 -0.00116 0.00000 0.00003 0.00009 0.00013 -0.00104 D95 -0.00103 0.00000 -0.00012 0.00026 0.00014 -0.00089 D96 3.14059 0.00000 -0.00011 0.00025 0.00014 3.14073 D97 -0.00099 -0.00000 -0.00003 0.00011 0.00008 -0.00090 D98 -3.14156 -0.00000 -0.00002 0.00003 0.00000 -3.14156 D99 3.13881 0.00000 0.00001 0.00021 0.00021 3.13902 D100 -0.00176 0.00000 0.00001 0.00012 0.00013 -0.00163 D101 -0.00021 0.00000 -0.00005 0.00010 0.00005 -0.00015 D102 -3.14134 0.00001 -0.00011 0.00017 0.00006 -3.14128 D103 3.14037 0.00000 -0.00005 0.00018 0.00013 3.14050 D104 -0.00077 0.00001 -0.00011 0.00026 0.00015 -0.00062 D105 0.00076 -0.00000 0.00004 -0.00013 -0.00009 0.00067 D106 -3.14118 -0.00000 0.00010 -0.00016 -0.00006 -3.14124 D107 -3.14128 -0.00001 0.00010 -0.00020 -0.00010 -3.14139 D108 -0.00004 -0.00001 0.00016 -0.00024 -0.00008 -0.00012 D109 -0.00013 -0.00000 0.00005 -0.00005 -0.00001 -0.00014 D110 3.14143 0.00000 0.00003 -0.00005 -0.00001 3.14142 D111 -3.14138 -0.00000 -0.00001 -0.00002 -0.00003 -3.14141 D112 0.00019 0.00000 -0.00003 -0.00001 -0.00004 0.00015 Item Value Threshold Converged? Maximum Force 0.001157 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.029775 0.000006 NO RMS Displacement 0.005250 0.000004 NO Predicted change in Energy=-2.301690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721237 5.277459 7.312114 2 9 0 -1.133408 7.893049 3.794588 3 9 0 3.825399 9.711567 3.930943 4 8 0 3.138103 5.674801 4.872555 5 1 0 3.372241 5.429594 3.951469 6 7 0 5.340565 7.397225 0.972601 7 7 0 4.488499 6.004608 2.517268 8 7 0 5.002295 7.108432 3.111170 9 7 0 2.016849 7.545372 8.468584 10 7 0 -0.449366 9.373350 15.434587 11 6 0 4.712765 6.227277 1.236570 12 6 0 5.500545 7.924792 2.174083 13 6 0 4.933631 7.259446 4.555638 14 6 0 3.529519 6.984574 5.055455 15 6 0 2.382607 8.041241 4.914838 16 6 0 1.042300 7.521684 4.564197 17 6 0 0.086390 8.356429 4.122683 18 6 0 0.282298 9.786481 4.223683 19 6 0 1.558684 10.220405 4.203976 20 6 0 2.590277 9.393929 4.380747 21 6 0 3.038262 7.612544 6.288127 22 6 0 2.286821 6.926027 7.358691 23 6 0 1.079380 5.484366 8.888875 24 6 0 1.329743 6.743624 9.353088 25 6 0 0.941464 7.293649 10.665011 26 6 0 0.266637 6.516085 11.612834 27 6 0 -0.092874 7.046613 12.838922 28 6 0 0.221074 8.375796 13.139275 29 6 0 0.895810 9.162543 12.202005 30 6 0 1.250055 8.621082 10.977940 31 6 0 -0.148894 8.930322 14.408594 32 1 0 4.412609 5.522210 0.474608 33 1 0 5.960006 8.874165 2.406246 34 1 0 0.836000 6.466542 4.680271 35 1 0 -0.576107 10.406614 4.475531 36 1 0 3.644859 8.417304 6.689493 37 1 0 0.564007 4.671435 9.377766 38 1 0 0.017398 5.483534 11.398090 39 1 0 -0.615236 6.435902 13.565949 40 1 0 1.139415 10.192594 12.434913 41 1 0 1.772784 9.224537 10.246758 42 1 0 5.272383 8.259140 4.808186 43 1 0 5.597971 6.527655 5.022077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230993 0.000000 3 F 5.959961 5.283500 0.000000 4 O 2.849006 4.932387 4.201725 0.000000 5 H 3.747384 5.137518 4.305934 0.981502 0.000000 6 N 7.601471 7.079674 4.050148 4.798669 4.076705 7 N 5.583639 6.066597 4.022403 2.734908 1.906202 8 N 5.636110 6.223306 2.972108 2.938195 2.486298 9 N 2.562858 5.647232 5.343542 4.205671 5.168939 10 N 9.352134 11.753671 12.276882 11.751838 12.728703 11 C 6.838394 6.595150 4.493033 4.000648 3.131132 12 C 6.905860 6.829083 3.014173 4.233834 3.730254 13 C 4.673960 6.147326 2.762485 2.415669 2.480185 14 C 3.358071 4.915079 2.964551 1.379190 1.913500 15 C 3.717907 3.693140 2.416544 2.484472 2.954345 16 C 3.612277 2.337502 3.597532 2.810418 3.190752 17 C 4.724960 1.345464 3.981627 4.131149 4.403691 18 C 5.651569 2.402796 3.555963 5.048026 5.348300 19 C 5.841204 3.582114 2.339115 4.858403 5.128803 20 C 5.127715 4.057345 1.352311 3.791293 4.063459 21 C 2.869795 4.868187 3.252968 2.401803 3.215086 22 C 1.743512 5.033480 4.677169 2.910518 3.876416 23 C 1.714925 6.053919 7.070427 4.517237 5.444096 24 C 2.543322 6.187504 6.666082 4.948507 5.922496 25 C 3.989360 7.201880 7.714342 6.403002 7.379364 26 C 4.705980 8.061086 9.049162 7.374580 8.337970 27 C 6.080010 9.143256 10.089942 8.705405 9.675153 28 C 6.768012 9.454673 9.978418 9.172954 10.150159 29 C 6.299703 8.741510 8.791723 8.420989 9.388235 30 C 4.983986 7.603385 7.581670 7.037117 8.003784 31 C 8.197612 10.709917 11.233278 10.599000 11.576051 32 H 7.352202 6.884871 5.462763 4.581440 3.630360 33 H 7.414243 7.294286 2.753632 4.927652 4.577042 34 H 3.020622 2.588035 4.475287 2.442028 2.835301 35 H 6.295413 2.663133 4.489200 6.028518 6.374544 36 H 3.734515 5.611341 3.052427 3.328571 4.061712 37 H 2.444047 6.665724 8.106015 5.284849 6.156758 38 H 4.431787 8.058744 9.388046 7.235882 8.167621 39 H 6.775806 9.892991 11.103268 9.499574 10.457095 40 H 7.123212 9.225446 8.931036 9.032965 9.982009 41 H 4.918763 7.200646 6.658825 6.583827 7.522667 42 H 5.269793 6.495811 2.229992 3.352328 3.514375 43 H 4.672936 6.977284 3.803930 2.607810 2.702927 6 7 8 9 10 6 N 0.000000 7 N 2.247531 0.000000 8 N 2.184331 1.354672 0.000000 9 N 8.201146 6.625796 6.148633 0.000000 10 N 15.702783 14.233343 13.664445 7.612419 0.000000 11 C 1.353732 1.319116 2.091504 7.829902 15.431431 12 C 1.321922 2.197526 1.338965 7.204224 14.606188 13 C 3.608702 2.434689 1.453963 4.888815 12.320583 14 C 4.485517 2.884851 2.442264 3.775197 11.369440 15 C 4.970463 3.785631 3.314531 3.606768 10.975413 16 C 5.602690 4.285758 4.238352 4.024245 11.127404 17 C 6.200762 5.242803 5.171729 4.824038 11.370151 18 C 6.470251 5.908176 5.539676 5.103962 11.242348 19 C 5.719681 5.403864 4.768339 5.054958 11.440122 20 C 4.813146 4.308515 3.557127 4.522874 11.464171 21 C 5.796704 4.348336 3.768901 2.408773 9.945939 22 C 7.094330 5.397756 5.044651 1.299360 8.871089 23 C 9.191524 7.245006 7.169988 2.302877 7.765797 24 C 9.313778 7.566526 7.251363 1.377412 6.860416 25 C 10.644511 8.979354 8.578180 2.458477 5.385946 26 C 11.820986 10.040669 9.749647 3.742858 4.825186 27 C 13.055832 11.340692 10.981518 4.878478 3.504036 28 C 13.236115 11.690187 11.181645 5.072452 2.590957 29 C 12.205397 10.801579 10.184590 4.220238 3.507638 30 C 10.878276 9.429550 8.846100 2.835840 4.828628 31 C 14.594878 13.094612 12.549336 6.472423 1.157246 32 H 2.150530 2.100221 3.132937 8.586996 16.194785 33 H 2.149511 3.226766 2.128836 7.352967 14.528142 34 H 5.907969 4.269978 4.498013 4.112127 11.214143 35 H 7.505594 6.990185 6.622541 5.554691 11.008388 36 H 6.049696 4.892881 4.044771 2.564341 9.703266 37 H 10.044512 8.015324 8.056524 3.346173 7.734340 38 H 11.861245 9.956468 9.806250 4.102558 5.625108 39 H 13.963814 12.178155 11.887445 5.843109 3.485387 40 H 12.523911 11.274541 10.553013 4.848654 3.491909 41 H 10.103371 8.802731 8.113215 2.457858 5.645677 42 H 3.931826 3.308427 2.068076 4.950402 12.120243 43 H 4.149779 2.789010 2.084154 5.073322 12.372899 11 12 13 14 15 11 C 0.000000 12 C 2.093104 0.000000 13 C 3.482868 2.536904 0.000000 14 C 4.069085 3.615419 1.515553 0.000000 15 C 4.716965 4.152931 2.692202 1.565799 0.000000 16 C 5.120635 5.074553 3.900167 2.591540 1.479633 17 C 5.853742 5.770306 4.988644 3.821936 2.449381 18 C 6.420266 5.907355 5.303867 4.368864 2.816888 19 C 5.890569 4.992852 4.503467 3.883274 2.435761 20 C 4.941507 3.936673 3.174573 2.672526 1.469062 21 C 5.499196 4.804758 2.592030 1.468047 1.581008 22 C 6.622222 6.181076 3.869609 2.617751 2.687990 23 C 8.503598 8.401834 6.064908 4.790503 4.901936 24 C 8.808481 8.386231 6.022426 4.833914 4.742404 25 C 10.210552 9.658127 7.298150 6.185521 5.974970 26 C 11.292401 10.884313 8.493376 7.339285 7.187947 27 C 12.584914 12.074615 9.691431 8.585333 8.361124 28 C 12.902163 12.178327 9.855620 8.844742 8.510318 29 C 11.976048 11.103821 8.853966 7.921689 7.521349 30 C 10.612019 9.800988 7.527864 6.553620 6.195166 31 C 14.298406 13.513346 11.211808 10.237084 9.865615 32 H 1.080648 3.137550 4.465900 4.889020 5.493821 33 H 3.151154 1.079960 2.877612 4.061543 4.447986 34 H 5.190919 5.492309 4.175501 2.768423 2.219616 35 H 7.478629 6.955702 6.345730 5.376136 3.813393 36 H 5.972521 4.906635 2.748619 2.176257 2.210000 37 H 9.268868 9.319162 7.003165 5.729507 5.880529 38 H 11.218562 11.004860 8.610595 7.403860 7.359934 39 H 13.432971 13.015152 10.613851 9.482011 9.295477 40 H 12.405461 11.377478 9.224012 8.394069 7.919935 41 H 9.940350 8.986302 6.800102 5.920573 5.495584 42 H 4.147056 2.665022 1.085321 2.173300 2.899941 43 H 3.899216 3.173729 1.092900 2.118580 3.555420 16 17 18 19 20 16 C 0.000000 17 C 1.343688 0.000000 18 C 2.413060 1.446938 0.000000 19 C 2.771193 2.376692 1.348273 0.000000 20 C 2.436224 2.722582 2.346387 1.333603 0.000000 21 C 2.638950 3.735782 4.072256 3.651545 2.648041 22 C 3.116542 4.166496 4.693462 4.619019 3.879532 23 C 4.780678 5.652553 6.395901 6.678928 6.155543 24 C 4.860194 5.612861 6.055322 6.217217 5.773841 25 C 6.105907 6.683016 6.938258 7.119820 6.828010 26 C 7.162134 7.715031 8.080550 8.383469 8.123076 27 C 8.365727 8.815927 9.048203 9.346812 9.178775 28 C 8.656552 9.017619 9.026714 9.221245 9.130253 29 C 7.813450 8.159683 8.026165 8.094872 8.006050 30 C 6.510602 6.958355 6.922044 6.967042 6.776166 31 C 10.015756 10.304595 10.229925 10.426619 10.405561 32 H 5.664064 6.329094 7.021327 6.642749 5.793879 33 H 5.538032 6.141138 6.030901 4.941238 3.940037 34 H 1.081369 2.108197 3.396624 3.852353 3.425901 35 H 3.309067 2.183269 1.088509 2.160034 3.325733 36 H 3.477403 4.388043 4.388813 3.712290 2.719604 37 H 5.614546 6.436085 7.266885 7.651703 7.167838 38 H 7.204621 7.822393 8.370044 8.750359 8.435282 39 H 9.217260 9.662089 9.965434 10.329324 10.168242 40 H 8.312122 8.577502 8.265826 8.241656 8.222679 41 H 5.977024 6.411071 6.230150 6.128035 5.925122 42 H 4.300811 5.232008 5.251225 4.243017 2.943492 43 H 4.685284 5.876296 6.285997 5.533673 4.203933 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889762 2.424411 0.000000 24 C 3.614975 2.219661 1.365250 0.000000 25 C 4.863678 3.588438 2.539131 1.474594 0.000000 26 C 6.102182 4.727254 3.024061 2.507672 1.399417 27 C 7.282664 5.975820 4.406548 3.777126 2.420077 28 C 7.446968 6.307480 5.211809 4.269466 2.794993 29 C 6.478160 5.513131 4.953738 3.762419 2.420166 30 C 5.119490 4.128809 3.772574 2.484218 1.398296 31 C 8.822499 7.723409 6.621977 5.703171 4.228711 32 H 6.328928 7.340318 9.050511 9.477517 10.910140 33 H 5.019689 6.466393 8.794074 8.616099 9.792395 34 H 2.957783 3.080574 4.328539 4.706992 6.042544 35 H 4.914875 5.350089 6.815186 6.390643 7.092477 36 H 1.084755 2.125088 4.474493 3.905856 4.937174 37 H 4.931320 3.482519 1.079573 2.209282 2.945417 38 H 6.306347 4.852609 2.724696 2.737171 2.160514 39 H 8.227953 6.869659 5.064796 4.650358 3.402130 40 H 6.931468 6.144513 5.894524 4.629175 3.402296 41 H 4.457658 3.726703 4.039002 2.673922 2.143445 42 H 2.756739 4.146787 6.475544 6.204622 7.347886 43 H 3.054829 4.072122 6.038066 6.084577 7.356120 26 27 28 29 30 26 C 0.000000 27 C 1.383474 0.000000 28 C 2.406372 1.398393 0.000000 29 C 2.783294 2.420810 1.397396 0.000000 30 C 2.408572 2.783104 2.406312 1.384560 0.000000 31 C 3.717188 2.452625 1.433718 2.452421 3.717806 32 H 11.926314 13.247621 13.642057 12.773087 11.398453 33 H 11.078640 12.199100 12.181200 11.031144 9.783743 34 H 6.956080 8.231821 8.693568 7.990525 6.668892 35 H 8.172363 9.026042 8.934214 7.963206 6.986008 36 H 6.266283 7.325634 7.302309 6.204873 4.916034 37 H 2.913192 4.248831 5.290448 5.315682 4.316356 38 H 1.083695 2.128702 3.382068 3.866910 3.397084 39 H 2.144478 1.083696 2.155145 3.402672 3.866796 40 H 3.867077 3.402787 2.154120 1.083787 2.145848 41 H 3.386792 3.865663 3.390401 2.143809 1.082603 42 H 8.625484 9.733906 9.743530 8.639392 7.374008 43 H 8.477106 9.682876 9.910376 8.977991 7.665449 31 32 33 34 35 31 C 0.000000 32 H 15.052526 0.000000 33 H 13.467672 4.166686 0.000000 34 H 10.083675 5.601027 6.101089 0.000000 35 H 10.051253 8.046867 7.025035 4.190481 0.000000 36 H 8.616280 6.898971 4.890279 3.966375 5.164836 37 H 6.629901 9.736621 9.766362 5.036153 7.630468 38 H 4.579425 11.774627 11.298860 6.838530 8.515326 39 H 2.673884 14.053372 13.180209 9.003460 9.919868 40 H 2.673666 13.250479 11.204932 8.608716 8.144973 41 H 4.593505 10.778257 8.895460 6.282506 6.342054 42 H 11.045750 5.197104 2.573013 4.786571 6.239162 43 H 11.265255 4.805776 3.532669 4.774614 7.311927 36 37 38 39 40 36 H 0.000000 37 H 5.545267 0.000000 38 H 6.628451 2.244994 0.000000 39 H 8.328266 4.695193 2.450886 0.000000 40 H 6.514504 6.337227 4.950674 4.297765 0.000000 41 H 4.100052 4.790305 4.289761 4.949359 2.475139 42 H 2.492623 7.478067 8.873877 10.709186 8.887443 43 H 3.188369 6.910743 8.537360 10.564568 9.394713 41 42 43 41 H 0.000000 42 H 6.538903 0.000000 43 H 7.014451 1.774767 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201564 0.0638053 0.0616463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.6137187299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.003552 0.000910 -0.001127 Rot= 1.000000 -0.000063 0.000067 -0.000037 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3293 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2339 1822. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11978538 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003545 0.000059945 -0.000037047 2 9 0.000433720 0.000204653 0.000064215 3 9 0.000525914 0.000108144 -0.000041891 4 8 -0.000089075 -0.000091059 0.000341657 5 1 0.000068859 0.000043557 -0.000080005 6 7 0.000114262 0.000088628 0.000379372 7 7 0.000093841 -0.000218007 -0.000114112 8 7 -0.000070732 0.000190436 0.000310154 9 7 0.000071513 0.000012794 -0.000219949 10 7 -0.000119706 0.000436615 0.000591535 11 6 -0.000038185 0.000116163 -0.000012856 12 6 0.000046851 -0.000015281 -0.000805359 13 6 0.000325114 -0.000102090 -0.000153466 14 6 -0.000197058 0.000136219 0.000100874 15 6 -0.000143848 -0.000021620 0.000062343 16 6 0.000377645 0.000022074 0.000115703 17 6 -0.000793741 -0.000186447 -0.000256512 18 6 0.000048519 0.000073302 0.000107724 19 6 0.000237107 -0.000284641 -0.000268767 20 6 -0.000709504 0.000139755 0.000285990 21 6 0.000005245 -0.000127038 -0.000214732 22 6 0.000002399 0.000275528 0.000083751 23 6 -0.000008909 -0.000192136 0.000052826 24 6 -0.000103593 -0.000123342 0.000022632 25 6 -0.000056921 -0.000174983 -0.000014317 26 6 -0.000085057 -0.000050174 0.000142192 27 6 -0.000017737 -0.000188877 -0.000093104 28 6 0.000115685 0.000285542 -0.000073779 29 6 0.000072088 -0.000102467 -0.000232807 30 6 0.000070364 0.000417305 0.000191758 31 6 0.000042192 -0.000644214 -0.000558834 32 1 0.000001989 0.000009286 0.000051248 33 1 -0.000046701 -0.000035374 0.000036519 34 1 -0.000014358 0.000040861 0.000081188 35 1 -0.000045571 -0.000032216 0.000067391 36 1 0.000038301 -0.000084243 -0.000027345 37 1 -0.000002248 0.000056689 0.000070037 38 1 -0.000008655 0.000026198 0.000012139 39 1 -0.000010004 -0.000021468 -0.000006852 40 1 0.000014424 0.000040556 -0.000005108 41 1 -0.000026294 -0.000033939 0.000037222 42 1 0.000076371 -0.000064072 0.000018512 43 1 -0.000190962 0.000009442 -0.000010139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805359 RMS 0.000212119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722697 RMS 0.000111996 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= -1.35D-05 DEPred=-2.30D-05 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.8987D-02 Trust test= 5.85D-01 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00296 0.01022 0.01059 0.01099 0.01157 Eigenvalues --- 0.01440 0.01590 0.01632 0.01653 0.01674 Eigenvalues --- 0.01750 0.01803 0.01867 0.01990 0.02054 Eigenvalues --- 0.02115 0.02123 0.02142 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02259 0.02336 0.02398 0.02483 0.02517 Eigenvalues --- 0.02528 0.02558 0.02587 0.02745 0.02898 Eigenvalues --- 0.03270 0.04604 0.05362 0.05670 0.06439 Eigenvalues --- 0.08400 0.09137 0.09255 0.10838 0.12377 Eigenvalues --- 0.12878 0.15782 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16088 Eigenvalues --- 0.16264 0.17510 0.17944 0.20455 0.20847 Eigenvalues --- 0.22011 0.22512 0.22924 0.23206 0.23363 Eigenvalues --- 0.23763 0.24066 0.24218 0.24517 0.24663 Eigenvalues --- 0.24875 0.24977 0.25000 0.25849 0.25939 Eigenvalues --- 0.29269 0.29920 0.30399 0.30605 0.31361 Eigenvalues --- 0.33135 0.33235 0.33534 0.34537 0.34924 Eigenvalues --- 0.34999 0.35246 0.35259 0.35374 0.35424 Eigenvalues --- 0.35468 0.35476 0.35632 0.35681 0.35806 Eigenvalues --- 0.35923 0.35992 0.36058 0.40091 0.40356 Eigenvalues --- 0.41218 0.42144 0.42740 0.45924 0.46350 Eigenvalues --- 0.46847 0.47075 0.48078 0.48611 0.49061 Eigenvalues --- 0.50087 0.50196 0.51519 0.52073 0.53629 Eigenvalues --- 0.54773 0.55803 0.56565 0.58582 0.59971 Eigenvalues --- 0.62250 0.64833 1.41542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.42365874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18048 0.02082 -0.00228 -0.20310 -0.12734 RFO-DIIS coefs: 0.13141 Iteration 1 RMS(Cart)= 0.00283160 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 0.00006 -0.00015 0.00015 -0.00000 3.29476 R2 3.24074 -0.00000 0.00029 -0.00020 0.00009 3.24083 R3 2.54256 -0.00048 -0.00047 -0.00022 -0.00070 2.54186 R4 2.55550 0.00052 0.00061 0.00029 0.00090 2.55640 R5 1.85477 0.00008 0.00076 -0.00035 0.00040 1.85517 R6 2.60629 0.00002 -0.00045 0.00015 -0.00030 2.60599 R7 2.55818 -0.00003 -0.00044 0.00018 -0.00026 2.55792 R8 2.49807 -0.00041 -0.00048 -0.00018 -0.00066 2.49741 R9 2.55996 0.00012 0.00037 -0.00012 0.00025 2.56021 R10 2.49277 -0.00003 0.00014 -0.00011 0.00003 2.49279 R11 2.53028 0.00036 0.00043 0.00019 0.00063 2.53090 R12 2.74759 0.00015 -0.00052 0.00064 0.00011 2.74770 R13 2.45543 -0.00014 -0.00028 0.00003 -0.00025 2.45519 R14 2.60293 0.00022 -0.00035 0.00053 0.00019 2.60312 R15 2.18688 0.00072 -0.00167 0.00145 -0.00021 2.18666 R16 2.04213 -0.00004 0.00016 -0.00020 -0.00004 2.04209 R17 2.04083 -0.00004 0.00014 -0.00018 -0.00003 2.04080 R18 2.86398 0.00038 -0.00000 0.00085 0.00085 2.86483 R19 2.05096 -0.00003 -0.00008 0.00004 -0.00005 2.05091 R20 2.06528 -0.00013 0.00044 -0.00055 -0.00011 2.06517 R21 2.95893 0.00009 0.00125 -0.00026 0.00099 2.95992 R22 2.77421 -0.00014 -0.00012 -0.00050 -0.00063 2.77358 R23 2.79610 -0.00012 -0.00029 -0.00034 -0.00063 2.79547 R24 2.77613 -0.00003 0.00020 -0.00065 -0.00045 2.77568 R25 2.98767 -0.00014 0.00085 -0.00046 0.00038 2.98805 R26 2.53920 0.00024 0.00020 0.00024 0.00044 2.53964 R27 2.04349 -0.00003 0.00008 -0.00013 -0.00004 2.04345 R28 2.73432 0.00001 -0.00080 0.00020 -0.00060 2.73372 R29 2.54787 0.00008 0.00028 0.00026 0.00055 2.54841 R30 2.05698 0.00003 0.00019 -0.00002 0.00017 2.05716 R31 2.52014 -0.00024 0.00022 -0.00007 0.00015 2.52029 R32 2.79147 -0.00004 0.00000 -0.00010 -0.00010 2.79138 R33 2.04989 -0.00005 0.00021 -0.00024 -0.00004 2.04985 R34 2.57995 -0.00002 0.00001 -0.00001 0.00001 2.57996 R35 2.04010 -0.00001 0.00016 -0.00012 0.00004 2.04014 R36 2.78658 -0.00001 -0.00009 0.00004 -0.00005 2.78653 R37 2.64451 0.00006 -0.00028 0.00027 -0.00001 2.64451 R38 2.64240 0.00027 -0.00027 0.00061 0.00034 2.64274 R39 2.61439 -0.00019 0.00006 -0.00033 -0.00027 2.61411 R40 2.04789 -0.00003 0.00030 -0.00024 0.00006 2.04794 R41 2.64258 0.00013 -0.00018 0.00034 0.00016 2.64274 R42 2.04789 0.00001 0.00016 -0.00008 0.00008 2.04797 R43 2.64070 0.00007 -0.00016 0.00020 0.00004 2.64073 R44 2.70933 -0.00003 0.00027 -0.00022 0.00005 2.70938 R45 2.61644 -0.00024 0.00012 -0.00044 -0.00032 2.61612 R46 2.04806 0.00004 0.00014 -0.00001 0.00014 2.04820 R47 2.04582 -0.00006 0.00015 -0.00021 -0.00006 2.04576 A1 1.55357 0.00010 -0.00028 0.00045 0.00017 1.55374 A2 1.86921 -0.00014 0.00037 -0.00120 -0.00082 1.86839 A3 1.79651 0.00006 0.00083 -0.00067 0.00016 1.79668 A4 1.79632 -0.00004 0.00041 -0.00038 0.00003 1.79635 A5 1.90827 -0.00016 -0.00040 -0.00002 -0.00041 1.90786 A6 2.09701 -0.00003 0.00007 -0.00018 -0.00011 2.09690 A7 2.27777 0.00019 0.00034 0.00022 0.00056 2.27833 A8 1.95489 -0.00003 0.00026 -0.00027 -0.00001 1.95488 A9 1.99769 0.00007 -0.00061 0.00066 0.00005 1.99774 A10 2.15939 -0.00000 0.00012 -0.00007 0.00005 2.15944 A11 2.12611 -0.00007 0.00050 -0.00060 -0.00010 2.12601 A12 1.92595 0.00007 -0.00023 0.00039 0.00016 1.92611 A13 2.21144 0.00002 -0.00022 0.00020 -0.00002 2.21141 A14 2.14579 -0.00008 0.00045 -0.00058 -0.00014 2.14566 A15 1.93110 0.00028 -0.00055 0.00132 0.00077 1.93187 A16 1.88820 -0.00010 0.00026 -0.00025 0.00001 1.88821 A17 1.90260 -0.00002 -0.00044 0.00043 -0.00001 1.90259 A18 1.96004 -0.00003 0.00008 -0.00006 0.00002 1.96006 A19 1.87651 -0.00017 0.00015 -0.00102 -0.00087 1.87564 A20 1.90468 0.00004 0.00050 -0.00043 0.00008 1.90476 A21 1.97299 -0.00002 -0.00102 0.00079 -0.00022 1.97277 A22 2.00544 -0.00004 -0.00014 0.00067 0.00053 2.00597 A23 2.00712 -0.00014 0.00062 -0.00166 -0.00104 2.00608 A24 2.12540 0.00010 0.00117 -0.00109 0.00008 2.12548 A25 2.10524 0.00013 -0.00008 0.00079 0.00071 2.10595 A26 2.03513 -0.00004 -0.00126 0.00041 -0.00085 2.03427 A27 2.15375 0.00005 0.00131 -0.00126 0.00005 2.15379 A28 1.94466 0.00001 0.00062 0.00026 0.00088 1.94555 A29 2.07863 -0.00008 -0.00038 0.00028 -0.00009 2.07854 A30 2.10232 0.00008 -0.00047 0.00017 -0.00029 2.10203 A31 2.09919 0.00009 -0.00036 0.00049 0.00012 2.09931 A32 2.08288 -0.00005 0.00043 -0.00040 0.00004 2.08292 A33 2.10101 -0.00004 -0.00008 -0.00009 -0.00017 2.10084 A34 2.10730 0.00015 0.00000 0.00031 0.00031 2.10761 A35 2.07163 0.00004 -0.00032 0.00020 -0.00012 2.07151 A36 2.08832 -0.00018 0.00016 -0.00035 -0.00019 2.08812 A37 2.03224 0.00000 0.00153 -0.00025 0.00128 2.03352 A38 2.06285 -0.00005 -0.00066 -0.00018 -0.00084 2.06201 A39 2.17316 0.00005 -0.00070 0.00031 -0.00038 2.17277 A40 2.13046 0.00009 -0.00156 0.00038 -0.00118 2.12929 A41 2.05592 -0.00008 0.00035 -0.00109 -0.00075 2.05517 A42 2.11396 0.00008 -0.00113 0.00076 -0.00037 2.11360 A43 2.10538 0.00001 0.00104 0.00025 0.00129 2.10666 A44 2.18948 -0.00011 0.00024 -0.00072 -0.00049 2.18899 A45 2.02740 -0.00000 0.00055 -0.00064 -0.00009 2.02730 A46 2.14667 -0.00010 -0.00037 -0.00018 -0.00056 2.14612 A47 1.93065 0.00002 -0.00045 0.00056 0.00011 1.93076 A48 1.94024 0.00008 -0.00026 0.00075 0.00049 1.94073 A49 1.98900 -0.00003 0.00014 -0.00018 -0.00004 1.98895 A50 2.19580 -0.00021 0.00026 -0.00084 -0.00058 2.19521 A51 2.09812 0.00024 -0.00038 0.00099 0.00061 2.09874 A52 1.93400 -0.00011 0.00020 -0.00047 -0.00026 1.93374 A53 2.09924 0.00015 0.00020 0.00042 0.00061 2.09986 A54 2.24992 -0.00003 -0.00040 0.00005 -0.00035 2.24958 A55 1.99327 0.00007 -0.00031 0.00046 0.00016 1.99342 A56 2.07779 0.00003 -0.00018 0.00019 0.00001 2.07780 A57 2.21213 -0.00011 0.00049 -0.00066 -0.00017 2.21196 A58 2.12035 -0.00009 0.00040 -0.00055 -0.00015 2.12019 A59 2.08874 0.00003 -0.00018 0.00019 0.00000 2.08874 A60 2.07410 0.00007 -0.00022 0.00037 0.00015 2.07425 A61 2.10887 -0.00003 0.00014 -0.00022 -0.00008 2.10879 A62 2.10146 0.00003 -0.00034 0.00034 -0.00000 2.10145 A63 2.07285 0.00000 0.00020 -0.00012 0.00009 2.07294 A64 2.09037 -0.00003 0.00036 -0.00032 0.00003 2.09040 A65 2.09868 -0.00000 0.00031 -0.00026 0.00005 2.09873 A66 2.09414 0.00004 -0.00066 0.00058 -0.00008 2.09406 A67 2.09380 0.00008 -0.00074 0.00072 -0.00002 2.09378 A68 2.09423 -0.00014 0.00031 -0.00043 -0.00012 2.09411 A69 2.09515 0.00006 0.00043 -0.00029 0.00014 2.09530 A70 2.09017 -0.00002 0.00058 -0.00046 0.00012 2.09029 A71 2.09380 0.00002 -0.00070 0.00057 -0.00013 2.09367 A72 2.09921 -0.00001 0.00012 -0.00011 0.00001 2.09922 A73 2.10905 -0.00006 -0.00012 -0.00008 -0.00020 2.10885 A74 2.07667 0.00003 -0.00045 0.00039 -0.00006 2.07661 A75 2.09746 0.00003 0.00057 -0.00031 0.00026 2.09772 A76 3.13716 0.00040 -0.00117 0.00506 0.00389 3.14105 A77 3.14189 -0.00001 -0.00005 -0.00055 -0.00060 3.14129 D1 0.00966 -0.00003 -0.00177 0.00077 -0.00100 0.00867 D2 3.12618 -0.00003 -0.00085 -0.00080 -0.00165 3.12453 D3 -0.00872 0.00003 0.00167 -0.00051 0.00116 -0.00756 D4 3.13768 0.00001 0.00067 -0.00007 0.00060 3.13828 D5 -0.81963 -0.00001 -0.00215 0.00040 -0.00175 -0.82139 D6 1.72744 0.00008 -0.00172 0.00055 -0.00117 1.72628 D7 2.95013 -0.00003 -0.00147 0.00019 -0.00128 2.94885 D8 -0.00733 -0.00005 0.00003 -0.00148 -0.00146 -0.00879 D9 3.13402 0.00000 0.00044 -0.00022 0.00022 3.13424 D10 0.00706 0.00003 -0.00071 0.00131 0.00059 0.00765 D11 -3.13304 0.00001 0.00197 -0.00106 0.00090 -3.13214 D12 0.00020 -0.00003 -0.00106 -0.00015 -0.00121 -0.00101 D13 3.12638 0.00002 -0.00036 0.00140 0.00104 3.12742 D14 0.00452 0.00005 0.00064 0.00103 0.00167 0.00619 D15 -3.13684 -0.00000 0.00024 -0.00021 0.00003 -3.13681 D16 -0.00483 0.00000 0.00116 -0.00078 0.00039 -0.00444 D17 3.13534 0.00001 -0.00139 0.00149 0.00009 3.13543 D18 -3.12890 -0.00005 0.00037 -0.00253 -0.00216 -3.13105 D19 0.01127 -0.00004 -0.00219 -0.00027 -0.00245 0.00882 D20 -0.85392 -0.00003 0.00145 -0.00473 -0.00329 -0.85721 D21 -3.00782 -0.00011 0.00153 -0.00534 -0.00381 -3.01163 D22 1.20615 -0.00009 0.00103 -0.00493 -0.00390 1.20225 D23 2.26855 0.00002 0.00231 -0.00281 -0.00051 2.26804 D24 0.11465 -0.00005 0.00239 -0.00342 -0.00103 0.11362 D25 -1.95456 -0.00003 0.00189 -0.00302 -0.00112 -1.95569 D26 -0.00777 0.00002 0.00134 -0.00080 0.00054 -0.00723 D27 -3.12582 0.00003 0.00046 0.00071 0.00117 -3.12465 D28 0.00080 0.00001 -0.00000 0.00039 0.00039 0.00120 D29 -3.13969 -0.00001 -0.00047 0.00013 -0.00033 -3.14002 D30 1.14589 0.00005 0.00211 0.00030 0.00241 1.14830 D31 -1.35519 0.00001 0.00222 -0.00060 0.00162 -1.35357 D32 -2.66306 -0.00003 0.00164 -0.00045 0.00118 -2.66188 D33 -3.02548 0.00010 0.00211 0.00088 0.00298 -3.02249 D34 0.75663 0.00005 0.00221 -0.00002 0.00219 0.75882 D35 -0.55124 0.00001 0.00163 0.00012 0.00175 -0.54949 D36 -0.93005 0.00003 0.00287 -0.00036 0.00252 -0.92753 D37 2.85205 -0.00002 0.00298 -0.00125 0.00172 2.85378 D38 1.54419 -0.00006 0.00239 -0.00111 0.00128 1.54547 D39 -0.03299 -0.00007 0.00072 -0.00234 -0.00162 -0.03461 D40 -2.56438 -0.00011 -0.00067 -0.00138 -0.00204 -2.56642 D41 2.45721 -0.00002 0.00033 -0.00140 -0.00107 2.45614 D42 -0.07418 -0.00005 -0.00105 -0.00044 -0.00149 -0.07567 D43 0.09888 -0.00004 0.00003 -0.00141 -0.00138 0.09750 D44 2.67356 -0.00006 0.00105 -0.00245 -0.00140 2.67216 D45 -2.36322 0.00000 0.00111 -0.00153 -0.00043 -2.36365 D46 0.21146 -0.00001 0.00212 -0.00258 -0.00045 0.21101 D47 -2.87092 -0.00001 0.00121 0.00234 0.00355 -2.86737 D48 0.28581 -0.00000 0.00185 0.00211 0.00396 0.28977 D49 -0.26904 0.00004 0.00277 0.00096 0.00372 -0.26532 D50 2.88769 0.00004 0.00341 0.00073 0.00413 2.89182 D51 2.30167 0.00008 0.00228 0.00218 0.00446 2.30613 D52 -0.82479 0.00008 0.00292 0.00195 0.00487 -0.81992 D53 0.05687 -0.00006 -0.00360 -0.00260 -0.00620 0.05067 D54 3.06501 -0.00005 -0.00162 -0.00318 -0.00480 3.06020 D55 -2.50190 -0.00008 -0.00432 -0.00176 -0.00608 -2.50799 D56 0.50624 -0.00007 -0.00233 -0.00235 -0.00469 0.50155 D57 1.21936 -0.00006 -0.00387 -0.00304 -0.00691 1.21245 D58 -2.05568 -0.00005 -0.00188 -0.00363 -0.00552 -2.06120 D59 -0.20807 0.00003 -0.00211 0.00112 -0.00099 -0.20906 D60 -2.56028 -0.00002 -0.00066 -0.00064 -0.00129 -2.56157 D61 2.31042 0.00005 -0.00229 0.00249 0.00021 2.31063 D62 -0.04179 -0.00000 -0.00083 0.00073 -0.00010 -0.04189 D63 3.13551 -0.00002 0.00015 -0.00092 -0.00077 3.13474 D64 -0.19946 -0.00000 -0.00083 0.00004 -0.00079 -0.20025 D65 -0.02137 -0.00002 -0.00049 -0.00069 -0.00118 -0.02255 D66 2.92684 -0.00001 -0.00148 0.00028 -0.00120 2.92564 D67 -2.84766 0.00003 -0.00203 0.00088 -0.00115 -2.84881 D68 0.47036 0.00002 -0.00304 0.00155 -0.00149 0.46887 D69 0.48336 -0.00000 -0.00110 -0.00008 -0.00117 0.48219 D70 -2.48180 -0.00001 -0.00211 0.00059 -0.00152 -2.48332 D71 -0.25169 -0.00009 0.00145 -0.00147 -0.00001 -0.25171 D72 2.70105 -0.00009 0.00256 -0.00225 0.00032 2.70136 D73 2.75055 0.00008 0.00256 0.00191 0.00446 2.75501 D74 -0.25311 0.00008 0.00037 0.00266 0.00304 -0.25007 D75 -0.09483 -0.00001 0.00265 0.00020 0.00285 -0.09198 D76 3.02024 -0.00002 0.00364 -0.00148 0.00215 3.02239 D77 1.24147 0.00000 0.00300 -0.00014 0.00286 1.24433 D78 -1.92665 -0.00001 0.00398 -0.00182 0.00216 -1.92449 D79 -2.69321 0.00003 0.00146 0.00155 0.00301 -2.69020 D80 0.42186 0.00002 0.00244 -0.00013 0.00231 0.42417 D81 0.00649 -0.00003 -0.00133 0.00019 -0.00114 0.00535 D82 -3.13631 -0.00001 -0.00082 0.00048 -0.00034 -3.13665 D83 -3.14045 -0.00001 -0.00021 -0.00030 -0.00051 -3.14096 D84 -0.00005 0.00001 0.00029 -0.00001 0.00028 0.00023 D85 -3.11845 -0.00001 -0.00150 -0.00078 -0.00228 -3.12073 D86 0.02332 -0.00001 -0.00146 -0.00094 -0.00239 0.02093 D87 0.02439 -0.00003 -0.00203 -0.00107 -0.00311 0.02129 D88 -3.11702 -0.00003 -0.00199 -0.00123 -0.00322 -3.12024 D89 -3.13999 -0.00000 -0.00015 -0.00008 -0.00022 -3.14022 D90 0.00329 -0.00001 -0.00019 -0.00021 -0.00040 0.00290 D91 0.00142 -0.00000 -0.00019 0.00008 -0.00011 0.00131 D92 -3.13848 -0.00000 -0.00023 -0.00005 -0.00028 -3.13876 D93 3.14052 0.00000 0.00010 0.00012 0.00022 3.14074 D94 -0.00104 0.00000 0.00019 -0.00002 0.00017 -0.00087 D95 -0.00089 0.00000 0.00015 -0.00004 0.00011 -0.00079 D96 3.14073 -0.00000 0.00024 -0.00018 0.00006 3.14079 D97 -0.00090 -0.00000 0.00009 -0.00006 0.00004 -0.00087 D98 -3.14156 -0.00000 0.00004 -0.00010 -0.00005 3.14158 D99 3.13902 0.00000 0.00013 0.00007 0.00021 3.13923 D100 -0.00163 0.00000 0.00009 0.00003 0.00012 -0.00151 D101 -0.00015 0.00000 0.00005 -0.00001 0.00004 -0.00011 D102 -3.14128 0.00000 0.00004 0.00005 0.00009 -3.14119 D103 3.14050 0.00000 0.00010 0.00003 0.00013 3.14063 D104 -0.00062 0.00000 0.00009 0.00009 0.00018 -0.00044 D105 0.00067 0.00000 -0.00010 0.00005 -0.00005 0.00063 D106 -3.14124 -0.00000 -0.00011 0.00007 -0.00004 -3.14128 D107 -3.14139 -0.00000 -0.00009 -0.00001 -0.00009 -3.14148 D108 -0.00012 -0.00000 -0.00010 0.00001 -0.00009 -0.00021 D109 -0.00014 -0.00000 -0.00000 -0.00003 -0.00003 -0.00017 D110 3.14142 0.00000 -0.00009 0.00011 0.00002 3.14144 D111 -3.14141 -0.00000 0.00001 -0.00005 -0.00003 -3.14144 D112 0.00015 0.00000 -0.00008 0.00009 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000723 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.018398 0.000006 NO RMS Displacement 0.002831 0.000004 NO Predicted change in Energy=-6.927017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724961 5.277719 7.313535 2 9 0 -1.132310 7.893292 3.792896 3 9 0 3.828358 9.713853 3.939110 4 8 0 3.137058 5.675266 4.875883 5 1 0 3.369006 5.429731 3.954105 6 7 0 5.339291 7.396724 0.970954 7 7 0 4.488164 6.003735 2.515704 8 7 0 5.000511 7.108393 3.109612 9 7 0 2.016469 7.546513 8.469010 10 7 0 -0.450660 9.375096 15.433659 11 6 0 4.711629 6.226862 1.234930 12 6 0 5.498503 7.924778 2.171937 13 6 0 4.933192 7.258402 4.554308 14 6 0 3.529069 6.985040 5.056289 15 6 0 2.382369 8.042774 4.916148 16 6 0 1.042296 7.522976 4.566377 17 6 0 0.087001 8.356802 4.121106 18 6 0 0.283389 9.786740 4.218169 19 6 0 1.559771 10.221653 4.200334 20 6 0 2.590599 9.395235 4.382356 21 6 0 3.039251 7.613484 6.288897 22 6 0 2.287874 6.927216 7.359594 23 6 0 1.083515 5.483509 8.890661 24 6 0 1.330854 6.743732 9.353888 25 6 0 0.941599 7.293463 10.665614 26 6 0 0.265890 6.515588 11.612548 27 6 0 -0.094305 7.045631 12.838482 28 6 0 0.219753 8.374688 13.139674 29 6 0 0.895294 9.161707 12.203181 30 6 0 1.250294 8.620900 10.979237 31 6 0 -0.150961 8.928553 14.409093 32 1 0 4.412230 5.521360 0.473104 33 1 0 5.956969 8.874692 2.403778 34 1 0 0.835065 6.468476 4.686345 35 1 0 -0.575952 10.407437 4.465795 36 1 0 3.646906 8.417687 6.689722 37 1 0 0.570141 4.669888 9.380549 38 1 0 0.016413 5.483226 11.397029 39 1 0 -0.617414 6.434779 13.564917 40 1 0 1.138900 10.191665 12.436834 41 1 0 1.773643 9.224418 10.248601 42 1 0 5.273898 8.257270 4.807391 43 1 0 5.596475 6.525042 5.019643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.234513 0.000000 3 F 5.957374 5.286214 0.000000 4 O 2.845032 4.931532 4.203050 0.000000 5 H 3.743229 5.133904 4.308703 0.981714 0.000000 6 N 7.601440 7.077539 4.057333 4.802262 4.080475 7 N 5.584046 6.065590 4.028201 2.739311 1.910757 8 N 5.635029 6.220486 2.974967 2.940412 2.488550 9 N 2.562719 5.648107 5.338567 4.203314 5.166672 10 N 9.351911 11.754478 12.269858 11.748493 12.725404 11 C 6.838895 6.593315 4.500206 4.005006 3.135596 12 C 6.905256 6.826140 3.018786 4.236514 3.733113 13 C 4.672170 6.145986 2.761949 2.415746 2.480112 14 C 3.356324 4.914219 2.963795 1.379031 1.912959 15 C 3.718222 3.692833 2.416194 2.485211 2.954145 16 C 3.613043 2.337589 3.599382 2.810311 3.189064 17 C 4.728136 1.345096 3.984026 4.130760 4.400818 18 C 5.656031 2.402125 3.556683 5.047795 5.345492 19 C 5.844808 3.582538 2.339356 4.859407 5.128009 20 C 5.127872 4.057505 1.352787 3.792144 4.063808 21 C 2.869326 4.869316 3.248960 2.400597 3.213840 22 C 1.743511 5.035107 4.673131 2.908146 3.874102 23 C 1.714973 6.058395 7.067378 4.513563 5.440217 24 C 2.543139 6.189774 6.661754 4.945353 5.919318 25 C 3.989150 7.203829 7.709574 6.399968 7.376324 26 C 4.705605 8.062258 9.044431 7.371051 8.334277 27 C 6.079497 9.144322 10.084916 8.701873 9.671495 28 C 6.767626 9.456325 9.973253 9.169939 10.147179 29 C 6.299393 8.743738 8.786502 8.418437 9.385849 30 C 4.983928 7.605901 7.576566 7.034740 8.001562 31 C 8.197232 10.711604 11.228189 10.596086 11.573189 32 H 7.353384 6.883967 5.470932 4.586307 3.635117 33 H 7.413084 7.290451 2.755434 4.929456 4.579172 34 H 3.018599 2.588227 4.477794 2.442187 2.834789 35 H 6.302208 2.661438 4.489589 6.028935 6.371976 36 H 3.733954 5.613154 3.046119 3.327286 4.060629 37 H 2.444508 6.671623 8.103507 5.281275 6.152830 38 H 4.431287 8.059208 9.383480 7.231919 8.163325 39 H 6.775344 9.893674 11.098351 9.495906 10.453200 40 H 7.123098 9.228141 8.925963 9.030973 9.980285 41 H 4.918680 7.203651 6.653652 6.581905 7.521005 42 H 5.268153 6.496244 2.228257 3.352242 3.514497 43 H 4.669729 6.975211 3.802933 2.606055 2.701239 6 7 8 9 10 6 N 0.000000 7 N 2.247463 0.000000 8 N 2.184438 1.354805 0.000000 9 N 8.202709 6.628069 6.149764 0.000000 10 N 15.703736 14.234873 13.665113 7.611620 0.000000 11 C 1.353595 1.319130 2.091646 7.831812 15.432579 12 C 1.321571 2.197582 1.339296 7.205607 14.607163 13 C 3.608945 2.434779 1.454022 4.890314 12.321790 14 C 4.487354 2.887455 2.443339 3.774902 11.368396 15 C 4.972457 3.788693 3.315314 3.605965 10.973566 16 C 5.604211 4.288049 4.238102 4.022450 11.124615 17 C 6.199335 5.242564 5.169548 4.825317 11.371010 18 C 6.466740 5.906746 5.536577 5.108016 11.247021 19 C 5.717857 5.404101 4.766629 5.058314 11.443167 20 C 4.815290 4.311313 3.557695 4.521962 11.462153 21 C 5.798077 4.350590 3.769550 2.409037 9.945321 22 C 7.095513 5.399756 5.045153 1.299228 8.870299 23 C 9.192051 7.245851 7.169633 2.303081 7.765884 24 C 9.314910 7.568155 7.251919 1.377510 6.860137 25 C 10.645976 8.981234 8.579171 2.458546 5.385706 26 C 11.821985 10.042020 9.750280 3.742881 4.826087 27 C 13.057008 11.342148 10.982349 4.878374 3.505472 28 C 13.237969 11.692284 11.183080 5.072392 2.590876 29 C 12.207670 10.804107 10.186359 4.220180 3.506153 30 C 10.880452 9.432113 8.847757 2.835943 4.827414 31 C 14.597018 13.096898 12.551052 6.472431 1.157132 32 H 2.150416 2.100158 3.133038 8.589262 16.196208 33 H 2.149163 3.226812 2.129044 7.353818 14.528796 34 H 5.912177 4.274670 4.499614 4.106877 11.207421 35 H 7.501227 6.988614 6.619657 5.561588 11.017053 36 H 6.050690 4.894621 4.045205 2.565762 9.703768 37 H 10.044986 8.015994 8.056000 3.346303 7.734413 38 H 11.861601 9.957180 9.806308 4.102521 5.626649 39 H 13.964798 12.179403 11.888155 5.843078 3.487903 40 H 12.526827 11.277640 10.555362 4.848771 3.489190 41 H 10.105892 8.805630 8.115134 2.457900 5.644028 42 H 3.932311 3.308721 2.068118 4.952119 12.121785 43 H 4.149441 2.787441 2.084152 5.075232 12.375070 11 12 13 14 15 11 C 0.000000 12 C 2.092861 0.000000 13 C 3.483021 2.537582 0.000000 14 C 4.071371 3.616802 1.516005 0.000000 15 C 4.719572 4.153903 2.693114 1.566322 0.000000 16 C 5.122739 5.074699 3.899899 2.591028 1.479299 17 C 5.852678 5.768038 4.987957 3.821536 2.449372 18 C 6.417301 5.903506 5.303409 4.368800 2.816790 19 C 5.889498 4.990355 4.504011 3.884129 2.436508 20 C 4.944051 3.937524 3.175431 2.672817 1.468824 21 C 5.501105 4.805641 2.592661 1.467715 1.581210 22 C 6.623941 6.181832 3.870015 2.617083 2.687717 23 C 8.504470 8.401974 6.064175 4.789337 4.902409 24 C 8.809896 8.387167 6.023096 4.833191 4.742017 25 C 10.212177 9.659528 7.299459 6.185035 5.974415 26 C 11.293490 10.885365 8.494364 7.338478 7.187040 27 C 12.586096 12.075909 9.692705 8.584582 8.360118 28 C 12.903993 12.180265 9.857540 8.844423 8.509609 29 C 11.978325 11.106097 8.856209 7.921662 7.520921 30 C 10.614320 9.803081 7.529930 6.553638 6.194907 31 C 14.300436 13.515620 11.214044 10.236934 9.865006 32 H 1.080626 3.137266 4.465976 4.891616 5.497136 33 H 3.150885 1.079944 2.878419 4.062179 4.447680 34 H 5.195998 5.494608 4.175651 2.767916 2.219319 35 H 7.474905 6.951574 6.346252 5.377052 3.813936 36 H 5.973952 4.907316 2.749266 2.175883 2.210243 37 H 9.269693 9.319182 7.002087 5.728387 5.881446 38 H 11.219016 11.005308 8.610970 7.402648 7.358726 39 H 13.433931 13.016318 10.615020 9.481185 9.294383 40 H 12.408332 11.380379 9.226857 8.394511 7.919890 41 H 9.943006 8.988667 6.802421 5.920848 5.495623 42 H 4.147430 2.665823 1.085297 2.173695 2.901513 43 H 3.898194 3.174632 1.092840 2.118279 3.555939 16 17 18 19 20 16 C 0.000000 17 C 1.343921 0.000000 18 C 2.412844 1.446620 0.000000 19 C 2.772116 2.377604 1.348563 0.000000 20 C 2.436485 2.722976 2.345944 1.333681 0.000000 21 C 2.638768 3.737329 4.075013 3.654245 2.647797 22 C 3.115839 4.168377 4.697168 4.622161 3.879008 23 C 4.781271 5.656635 6.402357 6.684011 6.156113 24 C 4.859088 5.615263 6.060749 6.221531 5.773522 25 C 6.104384 6.685179 6.944006 7.124344 6.827590 26 C 7.160039 7.716462 8.085640 8.387488 8.122334 27 C 8.363458 8.817295 9.053514 9.350972 9.177986 28 C 8.654675 9.019563 9.032784 9.225981 9.129789 29 C 7.812031 8.162179 8.032777 8.100036 8.005867 30 C 6.509491 6.961104 6.928646 6.972210 6.776050 31 C 10.013918 10.306610 10.236213 10.431561 10.405258 32 H 5.667257 6.328922 7.018996 6.642403 5.797197 33 H 5.536965 6.137911 6.026057 4.937334 3.939312 34 H 1.081345 2.108287 3.396235 3.853278 3.426402 35 H 3.308921 2.182526 1.088600 2.160162 3.325441 36 H 3.477512 4.390265 4.392736 3.715841 2.719434 37 H 5.615985 6.441158 7.274240 7.657421 7.168898 38 H 7.202140 7.823138 8.374219 8.753689 8.434210 39 H 9.214800 9.663124 9.970396 10.333246 10.167354 40 H 8.311157 8.580475 8.272987 8.247300 8.222917 41 H 5.976407 6.414337 6.237241 6.133657 5.925321 42 H 4.301597 5.233049 5.252775 4.245239 2.945456 43 H 4.684214 5.875119 6.285691 5.534544 4.204692 21 22 23 24 25 21 C 0.000000 22 C 1.477133 0.000000 23 C 3.889842 2.424652 0.000000 24 C 3.615142 2.219631 1.365254 0.000000 25 C 4.863970 3.588365 2.539002 1.474567 0.000000 26 C 6.102308 4.727100 3.023634 2.507537 1.399413 27 C 7.282767 5.975535 4.405993 3.776853 2.419891 28 C 7.447291 6.307267 5.211440 4.269278 2.794831 29 C 6.478603 5.512946 4.953520 3.762285 2.420040 30 C 5.120014 4.128796 3.772690 2.484353 1.398478 31 C 8.822949 7.723257 6.621582 5.703009 4.228574 32 H 6.331311 7.342551 9.051908 9.479314 10.912052 33 H 5.019749 6.466455 8.793767 8.616609 9.793475 34 H 2.955952 3.076907 4.325293 4.701864 6.036854 35 H 4.919306 5.356072 6.824832 6.399382 7.101940 36 H 1.084734 2.125371 4.474875 3.906917 4.938652 37 H 4.931488 3.482872 1.079594 2.209124 2.944914 38 H 6.306232 4.852374 2.724076 2.736980 2.160532 39 H 8.228062 6.869442 5.064261 4.650158 3.402032 40 H 6.932206 6.144521 5.894501 4.629216 3.402311 41 H 4.458265 3.726652 4.039143 2.674019 2.143545 42 H 2.757349 4.147183 6.475042 6.205565 7.349593 43 H 3.055341 4.072340 6.036256 6.085148 7.357671 26 27 28 29 30 26 C 0.000000 27 C 1.383330 0.000000 28 C 2.406344 1.398477 0.000000 29 C 2.783333 2.420886 1.397417 0.000000 30 C 2.408832 2.783202 2.406267 1.384390 0.000000 31 C 3.717099 2.452636 1.433743 2.452561 3.717805 32 H 11.927608 13.248956 13.644058 12.775589 11.401045 33 H 11.079494 12.200264 12.182985 11.033188 9.785484 34 H 6.949710 8.225216 8.687406 7.984983 6.663771 35 H 8.181153 9.035242 8.944349 7.973930 6.996557 36 H 6.267652 7.327104 7.304047 6.206704 4.917823 37 H 2.912215 4.247699 5.289549 5.315018 4.316122 38 H 1.083725 2.128651 3.382116 3.866980 3.397354 39 H 2.144412 1.083740 2.155209 3.402756 3.866937 40 H 3.867187 3.402888 2.154118 1.083860 2.145763 41 H 3.386950 3.865725 3.390416 2.143785 1.082570 42 H 8.626921 9.735713 9.746031 8.642216 7.376538 43 H 8.478303 9.684536 9.912882 8.980887 7.668029 31 32 33 34 35 31 C 0.000000 32 H 15.054682 0.000000 33 H 13.469866 4.166360 0.000000 34 H 10.077502 5.607543 6.101958 0.000000 35 H 10.061654 8.043463 7.019992 4.189872 0.000000 36 H 8.618205 6.900780 4.890252 3.964769 5.170830 37 H 6.628911 9.738030 9.765943 5.033951 7.641191 38 H 4.579390 11.775262 11.299152 6.831851 8.522954 39 H 2.673784 14.054438 13.181302 8.996659 9.928633 40 H 2.673761 13.253576 11.207605 8.603752 8.156270 41 H 4.593618 10.781239 8.897402 6.278124 6.353029 42 H 11.048638 5.197472 2.573937 4.787242 6.241847 43 H 11.268170 4.804251 3.534623 4.773397 7.312906 36 37 38 39 40 36 H 0.000000 37 H 5.545542 0.000000 38 H 6.629501 2.243730 0.000000 39 H 8.329745 4.694045 2.450903 0.000000 40 H 6.516624 6.336749 4.950815 4.297837 0.000000 41 H 4.101895 4.790165 4.289903 4.949464 2.475244 42 H 2.493193 7.477194 8.874673 10.710897 8.890922 43 H 3.189371 6.908194 8.537771 10.566091 9.398341 41 42 43 41 H 0.000000 42 H 6.541707 0.000000 43 H 7.017312 1.774745 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201346 0.0638009 0.0616361 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4648001835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.002066 0.000200 0.000141 Rot= 1.000000 -0.000005 0.000022 -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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1770 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2337 1821. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11979272 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007828 -0.000093392 0.000059479 2 9 0.000223172 0.000072491 0.000037139 3 9 0.000284228 0.000025626 -0.000002539 4 8 0.000001044 -0.000102024 -0.000360672 5 1 -0.000004743 -0.000040106 0.000159208 6 7 -0.000012609 0.000182001 0.000111230 7 7 -0.000153372 -0.000085872 0.000037336 8 7 0.000005570 0.000102743 0.000122591 9 7 0.000048830 0.000046842 -0.000075939 10 7 -0.000235483 0.000401357 0.000890337 11 6 0.000092664 -0.000157188 0.000103373 12 6 0.000026971 0.000068567 -0.000317992 13 6 0.000171107 -0.000056887 -0.000113828 14 6 0.000099345 0.000239074 0.000134219 15 6 -0.000226838 -0.000100740 0.000162510 16 6 0.000246722 0.000107117 0.000067313 17 6 -0.000409770 -0.000134059 -0.000224322 18 6 -0.000001028 0.000076937 0.000149588 19 6 0.000202921 -0.000203494 -0.000240741 20 6 -0.000391702 0.000106288 0.000120744 21 6 0.000013083 0.000025890 -0.000173715 22 6 -0.000015708 0.000134776 0.000042513 23 6 -0.000047240 -0.000062832 -0.000033941 24 6 -0.000023648 -0.000086424 0.000043650 25 6 -0.000010479 -0.000067857 -0.000018578 26 6 -0.000053220 -0.000082266 0.000029658 27 6 -0.000040767 -0.000084890 0.000041518 28 6 0.000036586 0.000034209 -0.000019972 29 6 0.000048380 0.000053421 -0.000066814 30 6 0.000029771 0.000171248 0.000085312 31 6 0.000219747 -0.000445745 -0.000939236 32 1 -0.000012295 0.000005560 0.000034237 33 1 -0.000020054 -0.000025021 0.000052676 34 1 -0.000014567 0.000016639 0.000045514 35 1 -0.000003726 -0.000024861 0.000055280 36 1 -0.000000489 -0.000026618 -0.000021458 37 1 0.000004935 0.000048405 0.000011760 38 1 -0.000004274 0.000051226 0.000020937 39 1 0.000005977 -0.000007392 -0.000025667 40 1 0.000006460 -0.000003181 -0.000014329 41 1 -0.000017632 -0.000014823 0.000030760 42 1 0.000060724 -0.000061984 0.000023657 43 1 -0.000136423 -0.000002764 -0.000022795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939236 RMS 0.000171469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004239 RMS 0.000090514 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.34D-06 DEPred=-6.93D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2447D-02 Trust test= 1.06D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00276 0.00886 0.01053 0.01094 0.01150 Eigenvalues --- 0.01442 0.01582 0.01632 0.01638 0.01704 Eigenvalues --- 0.01773 0.01803 0.01862 0.02012 0.02048 Eigenvalues --- 0.02114 0.02123 0.02134 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02254 0.02336 0.02398 0.02491 0.02508 Eigenvalues --- 0.02521 0.02565 0.02656 0.02728 0.02901 Eigenvalues --- 0.03750 0.04658 0.05502 0.05745 0.06471 Eigenvalues --- 0.08530 0.09144 0.09233 0.10929 0.12709 Eigenvalues --- 0.12902 0.15729 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16116 Eigenvalues --- 0.16928 0.17581 0.17908 0.20445 0.21079 Eigenvalues --- 0.22027 0.22843 0.22973 0.23181 0.23285 Eigenvalues --- 0.23848 0.24142 0.24395 0.24535 0.24620 Eigenvalues --- 0.24883 0.24999 0.25005 0.25916 0.26250 Eigenvalues --- 0.29181 0.29390 0.30446 0.30502 0.30993 Eigenvalues --- 0.33223 0.33267 0.34332 0.34509 0.34991 Eigenvalues --- 0.35251 0.35256 0.35294 0.35369 0.35454 Eigenvalues --- 0.35472 0.35500 0.35649 0.35794 0.35809 Eigenvalues --- 0.35926 0.36005 0.36057 0.40366 0.40935 Eigenvalues --- 0.42141 0.42449 0.42758 0.46031 0.46293 Eigenvalues --- 0.47005 0.47776 0.48055 0.48645 0.49517 Eigenvalues --- 0.50183 0.50690 0.52002 0.52485 0.53446 Eigenvalues --- 0.54647 0.55692 0.56342 0.58678 0.60669 Eigenvalues --- 0.62035 0.64937 1.49766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.78986643D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90412 -0.45407 -0.23492 -0.33298 -0.04788 RFO-DIIS coefs: 0.06694 0.09880 Iteration 1 RMS(Cart)= 0.00494607 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 0.00011 -0.00007 0.00035 0.00028 3.29504 R2 3.24083 -0.00002 0.00037 -0.00032 0.00005 3.24088 R3 2.54186 -0.00024 -0.00132 0.00041 -0.00091 2.54095 R4 2.55640 0.00027 0.00166 -0.00046 0.00119 2.55759 R5 1.85517 -0.00014 0.00102 -0.00078 0.00023 1.85541 R6 2.60599 0.00016 -0.00061 0.00054 -0.00008 2.60591 R7 2.55792 0.00015 -0.00060 0.00056 -0.00005 2.55788 R8 2.49741 -0.00015 -0.00115 0.00034 -0.00081 2.49659 R9 2.56021 0.00003 0.00080 -0.00060 0.00020 2.56041 R10 2.49279 -0.00007 0.00010 -0.00014 -0.00004 2.49276 R11 2.53090 0.00011 0.00107 -0.00034 0.00073 2.53163 R12 2.74770 -0.00015 -0.00050 0.00010 -0.00040 2.74731 R13 2.45519 -0.00002 -0.00055 0.00030 -0.00025 2.45494 R14 2.60312 0.00011 0.00007 0.00009 0.00016 2.60328 R15 2.18666 0.00100 -0.00161 0.00174 0.00013 2.18680 R16 2.04209 -0.00002 0.00012 -0.00019 -0.00007 2.04201 R17 2.04080 -0.00002 0.00012 -0.00016 -0.00004 2.04075 R18 2.86483 0.00000 0.00073 -0.00011 0.00063 2.86546 R19 2.05091 -0.00003 -0.00006 -0.00009 -0.00015 2.05076 R20 2.06517 -0.00009 0.00020 -0.00040 -0.00020 2.06497 R21 2.95992 0.00000 0.00099 0.00052 0.00151 2.96143 R22 2.77358 0.00001 -0.00055 -0.00009 -0.00064 2.77294 R23 2.79547 -0.00014 -0.00072 -0.00037 -0.00108 2.79439 R24 2.77568 -0.00005 -0.00025 -0.00031 -0.00057 2.77511 R25 2.98805 -0.00009 0.00095 -0.00051 0.00044 2.98849 R26 2.53964 0.00009 0.00065 -0.00013 0.00053 2.54017 R27 2.04345 -0.00001 0.00003 -0.00007 -0.00004 2.04341 R28 2.73372 0.00004 -0.00099 0.00019 -0.00079 2.73293 R29 2.54841 0.00007 0.00052 0.00030 0.00082 2.54923 R30 2.05716 0.00000 0.00035 -0.00016 0.00019 2.05734 R31 2.52029 -0.00019 -0.00001 0.00014 0.00013 2.52042 R32 2.79138 0.00006 -0.00004 0.00013 0.00009 2.79147 R33 2.04985 -0.00003 0.00012 -0.00016 -0.00004 2.04981 R34 2.57996 -0.00001 -0.00004 0.00008 0.00004 2.57999 R35 2.04014 -0.00003 0.00021 -0.00025 -0.00004 2.04010 R36 2.78653 0.00002 -0.00017 0.00018 0.00002 2.78654 R37 2.64451 0.00006 -0.00024 0.00029 0.00005 2.64455 R38 2.64274 0.00014 0.00027 0.00014 0.00041 2.64315 R39 2.61411 -0.00005 -0.00034 0.00012 -0.00022 2.61390 R40 2.04794 -0.00005 0.00033 -0.00037 -0.00004 2.04791 R41 2.64274 0.00006 0.00009 0.00006 0.00016 2.64290 R42 2.04797 -0.00002 0.00024 -0.00020 0.00005 2.04802 R43 2.64073 0.00005 -0.00007 0.00013 0.00006 2.64080 R44 2.70938 -0.00006 0.00028 -0.00031 -0.00003 2.70935 R45 2.61612 -0.00010 -0.00035 0.00002 -0.00033 2.61578 R46 2.04820 -0.00000 0.00030 -0.00020 0.00010 2.04830 R47 2.04576 -0.00004 0.00003 -0.00013 -0.00009 2.04567 A1 1.55374 0.00003 0.00019 -0.00019 -0.00000 1.55373 A2 1.86839 0.00012 -0.00067 0.00095 0.00028 1.86867 A3 1.79668 0.00001 0.00142 -0.00137 0.00005 1.79673 A4 1.79635 -0.00008 0.00064 -0.00100 -0.00036 1.79599 A5 1.90786 0.00007 -0.00078 0.00072 -0.00006 1.90780 A6 2.09690 -0.00026 -0.00024 -0.00075 -0.00100 2.09590 A7 2.27833 0.00019 0.00106 0.00002 0.00108 2.27941 A8 1.95488 -0.00001 0.00033 -0.00034 -0.00001 1.95487 A9 1.99774 0.00004 -0.00095 0.00131 0.00036 1.99810 A10 2.15944 0.00000 0.00042 -0.00045 -0.00003 2.15941 A11 2.12601 -0.00005 0.00052 -0.00085 -0.00033 2.12568 A12 1.92611 -0.00005 -0.00035 0.00036 0.00002 1.92613 A13 2.21141 0.00008 0.00007 0.00018 0.00024 2.21166 A14 2.14566 -0.00003 0.00028 -0.00054 -0.00026 2.14540 A15 1.93187 -0.00028 -0.00028 -0.00046 -0.00074 1.93113 A16 1.88821 0.00010 0.00024 0.00051 0.00074 1.88896 A17 1.90259 0.00010 -0.00003 0.00001 -0.00002 1.90257 A18 1.96006 0.00012 0.00001 0.00083 0.00085 1.96090 A19 1.87564 -0.00000 -0.00063 -0.00058 -0.00120 1.87444 A20 1.90476 -0.00003 0.00070 -0.00035 0.00036 1.90512 A21 1.97277 -0.00012 -0.00100 -0.00007 -0.00107 1.97170 A22 2.00597 -0.00002 0.00011 -0.00027 -0.00016 2.00581 A23 2.00608 0.00006 -0.00000 0.00032 0.00032 2.00640 A24 2.12548 0.00010 0.00047 -0.00000 0.00047 2.12595 A25 2.10595 0.00007 0.00085 0.00028 0.00113 2.10708 A26 2.03427 0.00004 -0.00150 0.00020 -0.00129 2.03298 A27 2.15379 -0.00008 -0.00007 -0.00029 -0.00036 2.15344 A28 1.94555 0.00001 0.00137 -0.00027 0.00110 1.94665 A29 2.07854 0.00002 -0.00024 0.00036 0.00012 2.07866 A30 2.10203 -0.00002 -0.00016 0.00022 0.00005 2.10208 A31 2.09931 0.00007 -0.00020 0.00046 0.00027 2.09958 A32 2.08292 -0.00003 0.00039 -0.00034 0.00004 2.08297 A33 2.10084 -0.00004 -0.00020 -0.00011 -0.00032 2.10052 A34 2.10761 0.00005 0.00060 -0.00033 0.00026 2.10787 A35 2.07151 0.00008 -0.00026 0.00034 0.00008 2.07159 A36 2.08812 -0.00013 -0.00038 -0.00016 -0.00053 2.08759 A37 2.03352 -0.00001 0.00211 -0.00046 0.00165 2.03517 A38 2.06201 -0.00001 -0.00119 0.00018 -0.00101 2.06100 A39 2.17277 0.00003 -0.00063 0.00011 -0.00052 2.17226 A40 2.12929 0.00004 -0.00182 0.00003 -0.00180 2.12749 A41 2.05517 -0.00009 -0.00076 -0.00027 -0.00102 2.05415 A42 2.11360 0.00008 -0.00060 -0.00001 -0.00061 2.11299 A43 2.10666 0.00001 0.00156 0.00028 0.00184 2.10850 A44 2.18899 0.00004 -0.00032 0.00032 -0.00000 2.18899 A45 2.02730 -0.00005 0.00035 -0.00052 -0.00017 2.02713 A46 2.14612 -0.00004 -0.00056 -0.00011 -0.00067 2.14544 A47 1.93076 0.00002 -0.00005 -0.00016 -0.00020 1.93055 A48 1.94073 0.00000 0.00020 0.00012 0.00033 1.94106 A49 1.98895 -0.00003 -0.00018 0.00020 0.00001 1.98896 A50 2.19521 0.00001 -0.00028 -0.00009 -0.00037 2.19484 A51 2.09874 0.00003 0.00046 -0.00012 0.00034 2.09908 A52 1.93374 -0.00001 -0.00034 0.00026 -0.00007 1.93367 A53 2.09986 0.00004 0.00109 -0.00050 0.00059 2.10045 A54 2.24958 -0.00003 -0.00075 0.00023 -0.00052 2.24906 A55 1.99342 0.00002 0.00001 0.00006 0.00007 1.99349 A56 2.07780 0.00001 -0.00010 0.00007 -0.00003 2.07777 A57 2.21196 -0.00003 0.00008 -0.00012 -0.00004 2.21192 A58 2.12019 -0.00003 0.00007 -0.00014 -0.00007 2.12012 A59 2.08874 0.00001 -0.00012 0.00008 -0.00004 2.08870 A60 2.07425 0.00002 0.00005 0.00007 0.00012 2.07437 A61 2.10879 -0.00002 -0.00002 -0.00005 -0.00007 2.10872 A62 2.10145 0.00003 -0.00028 0.00032 0.00003 2.10149 A63 2.07294 -0.00001 0.00031 -0.00027 0.00004 2.07298 A64 2.09040 -0.00003 0.00033 -0.00035 -0.00001 2.09039 A65 2.09873 -0.00001 0.00028 -0.00023 0.00005 2.09878 A66 2.09406 0.00004 -0.00062 0.00057 -0.00004 2.09402 A67 2.09378 0.00008 -0.00060 0.00066 0.00006 2.09384 A68 2.09411 -0.00006 0.00016 -0.00028 -0.00013 2.09398 A69 2.09530 -0.00002 0.00045 -0.00038 0.00007 2.09536 A70 2.09029 -0.00004 0.00060 -0.00054 0.00006 2.09035 A71 2.09367 0.00004 -0.00071 0.00061 -0.00010 2.09357 A72 2.09922 0.00000 0.00011 -0.00007 0.00004 2.09927 A73 2.10885 -0.00001 -0.00036 0.00021 -0.00015 2.10870 A74 2.07661 0.00001 -0.00042 0.00030 -0.00011 2.07650 A75 2.09772 -0.00000 0.00078 -0.00051 0.00026 2.09798 A76 3.14105 0.00005 -0.00098 0.00071 -0.00027 3.14078 A77 3.14129 0.00003 -0.00051 0.00216 0.00164 3.14293 D1 0.00867 0.00003 -0.00092 0.00111 0.00019 0.00886 D2 3.12453 0.00002 -0.00133 0.00074 -0.00059 3.12394 D3 -0.00756 -0.00003 0.00090 -0.00098 -0.00007 -0.00763 D4 3.13828 -0.00001 0.00058 -0.00045 0.00013 3.13841 D5 -0.82139 0.00005 -0.00234 0.00281 0.00047 -0.82091 D6 1.72628 0.00004 -0.00279 0.00232 -0.00046 1.72581 D7 2.94885 0.00001 -0.00245 0.00198 -0.00047 2.94839 D8 -0.00879 0.00006 -0.00102 0.00248 0.00146 -0.00733 D9 3.13424 -0.00001 0.00047 -0.00085 -0.00039 3.13385 D10 0.00765 -0.00003 0.00018 -0.00098 -0.00080 0.00685 D11 -3.13214 -0.00002 0.00266 -0.00235 0.00031 -3.13182 D12 -0.00101 0.00005 -0.00121 0.00210 0.00089 -0.00012 D13 3.12742 0.00004 0.00125 0.00092 0.00217 3.12959 D14 0.00619 -0.00007 0.00139 -0.00287 -0.00148 0.00472 D15 -3.13681 0.00001 -0.00006 0.00039 0.00033 -3.13648 D16 -0.00444 -0.00001 0.00067 -0.00072 -0.00004 -0.00448 D17 3.13543 -0.00002 -0.00170 0.00059 -0.00110 3.13433 D18 -3.13105 0.00000 -0.00211 0.00063 -0.00148 -3.13254 D19 0.00882 -0.00001 -0.00448 0.00194 -0.00255 0.00627 D20 -0.85721 0.00002 -0.00406 0.00121 -0.00286 -0.86006 D21 -3.01163 -0.00001 -0.00406 0.00012 -0.00393 -3.01556 D22 1.20225 -0.00008 -0.00501 0.00024 -0.00478 1.19748 D23 2.26804 0.00001 -0.00102 -0.00025 -0.00128 2.26676 D24 0.11362 -0.00002 -0.00102 -0.00134 -0.00235 0.11126 D25 -1.95569 -0.00010 -0.00197 -0.00122 -0.00320 -1.95888 D26 -0.00723 -0.00002 0.00066 -0.00092 -0.00026 -0.00748 D27 -3.12465 -0.00001 0.00106 -0.00057 0.00049 -3.12416 D28 0.00120 -0.00000 0.00006 0.00014 0.00020 0.00140 D29 -3.14002 0.00000 -0.00054 0.00044 -0.00010 -3.14013 D30 1.14830 -0.00005 0.00324 -0.00097 0.00227 1.15058 D31 -1.35357 0.00002 0.00391 -0.00033 0.00358 -1.34999 D32 -2.66188 -0.00001 0.00296 -0.00008 0.00288 -2.65899 D33 -3.02249 -0.00004 0.00335 -0.00007 0.00329 -3.01921 D34 0.75882 0.00003 0.00402 0.00057 0.00459 0.76341 D35 -0.54949 0.00000 0.00308 0.00082 0.00389 -0.54559 D36 -0.92753 -0.00000 0.00382 -0.00037 0.00345 -0.92409 D37 2.85378 0.00006 0.00449 0.00026 0.00475 2.85853 D38 1.54547 0.00004 0.00354 0.00052 0.00406 1.54953 D39 -0.03461 0.00006 -0.00033 0.00005 -0.00028 -0.03489 D40 -2.56642 0.00009 -0.00040 0.00079 0.00039 -2.56603 D41 2.45614 -0.00004 -0.00137 -0.00053 -0.00190 2.45424 D42 -0.07567 -0.00001 -0.00145 0.00022 -0.00123 -0.07690 D43 0.09750 0.00000 -0.00067 0.00050 -0.00017 0.09733 D44 2.67216 -0.00000 -0.00012 0.00036 0.00024 2.67240 D45 -2.36365 0.00003 -0.00005 -0.00026 -0.00031 -2.36396 D46 0.21101 0.00002 0.00051 -0.00041 0.00010 0.21111 D47 -2.86737 0.00006 0.00512 0.00092 0.00603 -2.86133 D48 0.28977 0.00006 0.00601 0.00046 0.00647 0.29624 D49 -0.26532 0.00000 0.00483 0.00024 0.00506 -0.26026 D50 2.89182 0.00000 0.00572 -0.00022 0.00550 2.89731 D51 2.30613 0.00002 0.00639 0.00079 0.00717 2.31330 D52 -0.81992 0.00002 0.00728 0.00033 0.00761 -0.81232 D53 0.05067 -0.00004 -0.00842 -0.00101 -0.00943 0.04124 D54 3.06020 -0.00004 -0.00669 -0.00106 -0.00776 3.05245 D55 -2.50799 -0.00002 -0.00764 -0.00044 -0.00809 -2.51608 D56 0.50155 -0.00002 -0.00591 -0.00049 -0.00642 0.49513 D57 1.21245 -0.00005 -0.00921 -0.00105 -0.01026 1.20219 D58 -2.06120 -0.00005 -0.00748 -0.00110 -0.00859 -2.06979 D59 -0.20906 -0.00002 -0.00190 -0.00054 -0.00244 -0.21149 D60 -2.56157 -0.00001 -0.00152 -0.00042 -0.00193 -2.56351 D61 2.31063 0.00001 0.00030 -0.00009 0.00021 2.31083 D62 -0.04189 0.00002 0.00068 0.00003 0.00071 -0.04118 D63 3.13474 -0.00000 -0.00100 0.00043 -0.00056 3.13419 D64 -0.20025 -0.00000 -0.00124 -0.00043 -0.00166 -0.20191 D65 -0.02255 -0.00000 -0.00189 0.00089 -0.00099 -0.02355 D66 2.92564 -0.00001 -0.00213 0.00003 -0.00210 2.92354 D67 -2.84881 0.00003 -0.00119 -0.00017 -0.00134 -2.85015 D68 0.46887 0.00001 -0.00283 0.00079 -0.00203 0.46684 D69 0.48219 0.00003 -0.00105 0.00075 -0.00028 0.48191 D70 -2.48332 0.00001 -0.00269 0.00170 -0.00097 -2.48429 D71 -0.25171 -0.00009 -0.00035 -0.00110 -0.00144 -0.25314 D72 2.70136 -0.00008 0.00137 -0.00212 -0.00073 2.70064 D73 2.75501 0.00005 0.00576 0.00088 0.00664 2.76165 D74 -0.25007 0.00007 0.00398 0.00095 0.00493 -0.24514 D75 -0.09198 -0.00001 0.00465 -0.00045 0.00419 -0.08779 D76 3.02239 -0.00002 0.00420 -0.00084 0.00336 3.02575 D77 1.24433 0.00002 0.00455 0.00009 0.00464 1.24897 D78 -1.92449 0.00001 0.00410 -0.00029 0.00381 -1.92068 D79 -2.69020 0.00001 0.00406 -0.00014 0.00393 -2.68627 D80 0.42417 0.00000 0.00361 -0.00052 0.00309 0.42726 D81 0.00535 0.00003 -0.00075 0.00070 -0.00005 0.00530 D82 -3.13665 0.00002 -0.00009 0.00037 0.00028 -3.13637 D83 -3.14096 0.00000 -0.00039 0.00012 -0.00027 -3.14123 D84 0.00023 -0.00000 0.00027 -0.00021 0.00006 0.00029 D85 -3.12073 -0.00002 -0.00354 -0.00082 -0.00436 -3.12509 D86 0.02093 -0.00002 -0.00357 -0.00090 -0.00448 0.01645 D87 0.02129 -0.00002 -0.00422 -0.00048 -0.00471 0.01658 D88 -3.12024 -0.00002 -0.00426 -0.00056 -0.00482 -3.12506 D89 -3.14022 -0.00000 -0.00032 -0.00002 -0.00034 -3.14056 D90 0.00290 -0.00001 -0.00053 -0.00008 -0.00061 0.00228 D91 0.00131 -0.00000 -0.00028 0.00006 -0.00023 0.00108 D92 -3.13876 -0.00000 -0.00050 0.00000 -0.00050 -3.13926 D93 3.14074 0.00000 0.00028 0.00002 0.00030 3.14104 D94 -0.00087 0.00000 0.00027 -0.00003 0.00024 -0.00063 D95 -0.00079 0.00000 0.00025 -0.00006 0.00019 -0.00060 D96 3.14079 -0.00000 0.00024 -0.00011 0.00012 3.14091 D97 -0.00087 0.00000 0.00012 0.00001 0.00013 -0.00074 D98 3.14158 -0.00000 -0.00002 -0.00005 -0.00006 3.14151 D99 3.13923 0.00000 0.00033 0.00006 0.00040 3.13963 D100 -0.00151 0.00000 0.00019 0.00001 0.00020 -0.00131 D101 -0.00011 -0.00000 0.00009 -0.00007 0.00001 -0.00010 D102 -3.14119 -0.00000 0.00015 -0.00018 -0.00003 -3.14122 D103 3.14063 0.00000 0.00023 -0.00002 0.00021 3.14084 D104 -0.00044 0.00000 0.00029 -0.00013 0.00016 -0.00028 D105 0.00063 0.00000 -0.00013 0.00008 -0.00005 0.00058 D106 -3.14128 0.00000 -0.00013 0.00009 -0.00005 -3.14133 D107 -3.14148 0.00000 -0.00018 0.00018 -0.00000 -3.14149 D108 -0.00021 0.00000 -0.00019 0.00019 -0.00000 -0.00021 D109 -0.00017 -0.00000 -0.00004 -0.00001 -0.00005 -0.00023 D110 3.14144 0.00000 -0.00003 0.00005 0.00001 3.14145 D111 -3.14144 -0.00000 -0.00004 -0.00002 -0.00006 -3.14150 D112 0.00016 0.00000 -0.00002 0.00004 0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.001004 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.024101 0.000006 NO RMS Displacement 0.004945 0.000004 NO Predicted change in Energy=-4.812064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732295 5.275655 7.317109 2 9 0 -1.128444 7.890272 3.789883 3 9 0 3.833631 9.716085 3.951693 4 8 0 3.137900 5.675325 4.876737 5 1 0 3.368603 5.430127 3.954424 6 7 0 5.330414 7.400683 0.968904 7 7 0 4.483249 6.005817 2.514460 8 7 0 4.997193 7.110007 3.108095 9 7 0 2.017695 7.546531 8.470104 10 7 0 -0.455145 9.375474 15.432641 11 6 0 4.704478 6.230070 1.233515 12 6 0 5.492759 7.927489 2.169542 13 6 0 4.934513 7.256584 4.553142 14 6 0 3.530660 6.984754 5.057702 15 6 0 2.383621 8.043488 4.918954 16 6 0 1.044430 7.522802 4.569556 17 6 0 0.089876 8.354766 4.118405 18 6 0 0.286153 9.784604 4.210827 19 6 0 1.562350 10.221497 4.195405 20 6 0 2.592288 9.395667 4.385445 21 6 0 3.042358 7.612888 6.290670 22 6 0 2.291215 6.926707 7.361654 23 6 0 1.089138 5.481749 8.893529 24 6 0 1.333194 6.743127 9.355414 25 6 0 0.941938 7.293389 10.666330 26 6 0 0.262728 6.516493 11.611597 27 6 0 -0.098925 7.046857 12.836833 28 6 0 0.217024 8.375334 13.138993 29 6 0 0.895918 9.161402 12.204080 30 6 0 1.252433 8.620421 10.980853 31 6 0 -0.155318 8.929436 14.407813 32 1 0 4.403087 5.525331 0.471822 33 1 0 5.950878 8.877591 2.401190 34 1 0 0.836322 6.469101 4.694719 35 1 0 -0.574674 10.405551 4.453041 36 1 0 3.650836 8.416670 6.691035 37 1 0 0.577380 4.667812 9.384536 38 1 0 0.011458 5.484783 11.395139 39 1 0 -0.624805 6.436884 13.562041 40 1 0 1.140871 10.190895 12.438622 41 1 0 1.778357 9.222983 10.251352 42 1 0 5.279024 8.253479 4.808502 43 1 0 5.596043 6.519416 5.014692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.240360 0.000000 3 F 5.954750 5.289797 0.000000 4 O 2.844447 4.928380 4.203270 0.000000 5 H 3.742862 5.128628 4.311112 0.981838 0.000000 6 N 7.600126 7.065017 4.061831 4.801576 4.079844 7 N 5.582680 6.055491 4.031591 2.738528 1.909803 8 N 5.633844 6.212654 2.976101 2.939961 2.488086 9 N 2.562758 5.649851 5.331100 4.203399 5.166767 10 N 9.351752 11.756401 12.260578 11.748540 12.725418 11 C 6.837755 6.581358 4.505460 4.004369 3.134935 12 C 6.904401 6.816687 3.021232 4.236331 3.732915 13 C 4.670952 6.143579 2.760946 2.415142 2.479210 14 C 3.355601 4.912696 2.962298 1.378990 1.913204 15 C 3.719714 3.692273 2.415719 2.485742 2.954685 16 C 3.615504 2.337585 3.601650 2.808941 3.187391 17 C 4.733938 1.344613 3.987064 4.128550 4.396641 18 C 5.663120 2.401410 3.557590 5.045996 5.341228 19 C 5.851091 3.583215 2.339563 4.859450 5.126193 20 C 5.129204 4.057678 1.353418 3.792098 4.063736 21 C 2.869233 4.870982 3.243511 2.400518 3.213865 22 C 1.743659 5.037864 4.667709 2.908203 3.874239 23 C 1.715001 6.063485 7.062831 4.513261 5.439980 24 C 2.543116 6.192797 6.655138 4.945272 5.919252 25 C 3.989135 7.206127 7.701798 6.399983 7.376323 26 C 4.705522 8.062372 9.036751 7.371060 8.334204 27 C 6.079299 9.144318 10.076481 8.701797 9.671337 28 C 6.767451 9.457877 9.964133 9.169866 10.147069 29 C 6.299289 8.747143 8.777227 8.418383 9.385809 30 C 4.984049 7.609977 7.567837 7.034828 8.001678 31 C 8.197029 10.712949 11.218778 10.596034 11.573095 32 H 7.352103 6.870248 5.476878 4.585463 3.634245 33 H 7.411926 7.281488 2.754971 4.929065 4.578831 34 H 3.017285 2.588197 4.480943 2.441408 2.835480 35 H 6.311958 2.659524 4.489973 6.028081 6.368116 36 H 3.733462 5.615629 3.037414 3.327123 4.060558 37 H 2.444904 6.677891 8.099630 5.281250 6.152899 38 H 4.431179 8.057647 9.376450 7.231910 8.163189 39 H 6.775216 9.892475 11.090067 9.495917 10.453094 40 H 7.123150 9.232732 8.916522 9.031091 9.980447 41 H 4.918668 7.209451 6.644772 6.581848 7.521033 42 H 5.266862 6.498088 2.227667 3.352006 3.514324 43 H 4.666541 6.971236 3.801941 2.602688 2.696703 6 7 8 9 10 6 N 0.000000 7 N 2.247685 0.000000 8 N 2.184415 1.354909 0.000000 9 N 8.201426 6.627402 6.149724 0.000000 10 N 15.702617 14.234525 13.665824 7.611628 0.000000 11 C 1.353570 1.319111 2.091416 7.830715 15.431476 12 C 1.321141 2.197931 1.339680 7.205434 14.607669 13 C 3.608914 2.433984 1.453813 4.892289 12.324837 14 C 4.486689 2.886836 2.442821 3.774804 11.368445 15 C 4.969878 3.787101 3.313813 3.604377 10.971343 16 C 5.599042 4.283706 4.234455 4.020210 11.121498 17 C 6.188123 5.233729 5.162549 4.827734 11.373250 18 C 6.452730 5.896822 5.528417 5.113575 11.253711 19 C 5.706628 5.397146 4.760437 5.063185 11.448210 20 C 4.811450 4.308991 3.555198 4.520387 11.459833 21 C 5.796674 4.349552 3.768694 2.409205 9.945595 22 C 7.094268 5.398920 5.044668 1.299099 8.870162 23 C 9.190779 7.244802 7.169056 2.303221 7.765686 24 C 9.313630 7.567372 7.251791 1.377596 6.860036 25 C 10.644732 8.980630 8.579373 2.458606 5.385595 26 C 11.820751 10.041488 9.750742 3.742975 4.825918 27 C 13.055675 11.341581 10.982838 4.878327 3.505362 28 C 13.236608 11.691706 11.183469 5.072263 2.590928 29 C 12.206313 10.803490 10.186541 4.220043 3.506394 30 C 10.879192 9.431550 8.847875 2.835970 4.827457 31 C 14.595706 13.096400 12.551586 6.472310 1.157203 32 H 2.150342 2.099920 3.132746 8.587658 16.194200 33 H 2.148878 3.227051 2.129222 7.353460 14.529409 34 H 5.911549 4.274135 4.498998 4.100004 11.199011 35 H 7.485887 6.978419 6.611746 5.570562 11.028461 36 H 6.049462 4.893761 4.044441 2.566979 9.705362 37 H 10.044042 8.015236 8.055605 3.346298 7.733547 38 H 11.860369 9.956649 9.806835 4.102636 5.626421 39 H 13.963547 12.178960 11.888858 5.843111 3.487583 40 H 12.525653 11.277205 10.555654 4.848775 3.489459 41 H 10.104540 8.804890 8.114905 2.457767 5.644248 42 H 3.933499 3.308757 2.068415 4.954127 12.124846 43 H 4.149168 2.784467 2.083874 5.079312 12.381744 11 12 13 14 15 11 C 0.000000 12 C 2.092550 0.000000 13 C 3.482322 2.538365 0.000000 14 C 4.070848 3.616635 1.516336 0.000000 15 C 4.717767 4.152043 2.694454 1.567121 0.000000 16 C 5.118230 5.070648 3.899216 2.590198 1.478725 17 C 5.842215 5.759494 4.986532 3.820760 2.449294 18 C 6.404741 5.892748 5.302388 4.368431 2.816435 19 C 5.880243 4.981437 4.504461 3.885139 2.437567 20 C 4.941358 3.934274 3.176447 2.673008 1.468523 21 C 5.499968 4.804907 2.593493 1.467379 1.581441 22 C 6.622932 6.181381 3.870864 2.616828 2.687475 23 C 8.503322 8.401519 6.064314 4.788906 4.902595 24 C 8.808747 8.386980 6.024529 4.832967 4.740940 25 C 10.211041 9.659579 7.301581 6.184937 5.972724 26 C 11.292288 10.885611 8.496770 7.338405 7.184801 27 C 12.584785 12.076155 9.695309 8.584441 8.357578 28 C 12.902706 12.180427 9.860180 8.844273 8.507250 29 C 11.977109 11.106099 8.858636 7.921514 7.519045 30 C 10.613246 9.803046 7.532147 6.553582 6.193469 31 C 14.299172 13.515914 11.216923 10.236835 9.862533 32 H 1.080588 3.136877 4.465067 4.890945 5.495120 33 H 3.150611 1.079921 2.879506 4.061692 4.445243 34 H 5.196124 5.494162 4.175564 2.767149 2.218809 35 H 7.461196 6.940382 6.346428 5.377846 3.814174 36 H 5.972931 4.906717 2.750311 2.175454 2.210286 37 H 9.268912 9.318936 7.002051 5.728139 5.882101 38 H 11.217776 11.005595 8.613285 7.402554 7.356297 39 H 13.432669 13.016740 10.617824 9.481131 9.291650 40 H 12.407331 11.380507 9.229448 8.394547 7.918408 41 H 9.941886 8.988367 6.804237 5.920662 5.494726 42 H 4.147870 2.667595 1.085217 2.174521 2.905108 43 H 3.895627 3.176195 1.092735 2.117592 3.556911 16 17 18 19 20 16 C 0.000000 17 C 1.344200 0.000000 18 C 2.412348 1.446203 0.000000 19 C 2.773299 2.378822 1.348997 0.000000 20 C 2.436675 2.723389 2.345213 1.333747 0.000000 21 C 2.638573 3.739822 4.079064 3.658607 2.647782 22 C 3.115383 4.171799 4.702718 4.627312 3.878689 23 C 4.781698 5.661675 6.409917 6.690404 6.156381 24 C 4.857542 5.618673 6.067425 6.227139 5.772510 25 C 6.101950 6.687889 6.950519 7.129628 6.825888 26 C 7.156400 7.717322 8.090272 8.391423 8.119961 27 C 8.359524 8.818008 9.058229 9.354809 9.175265 28 C 8.651397 9.021508 9.038969 9.230709 9.127298 29 C 7.809803 8.165691 8.040664 8.105973 8.003974 30 C 6.507900 6.965293 6.937022 6.978668 6.774631 31 C 10.010460 10.308360 10.242301 10.436143 10.402623 32 H 5.662322 6.317203 7.005050 6.632408 5.794389 33 H 5.532676 6.129724 6.015528 4.927928 3.935200 34 H 1.081324 2.108330 3.395497 3.854466 3.426931 35 H 3.308370 2.181588 1.088698 2.160352 3.324767 36 H 3.477503 4.393483 4.398155 3.721202 2.719320 37 H 5.617218 6.446970 7.282419 7.664246 7.169615 38 H 7.197857 7.822648 8.377246 8.756592 8.431578 39 H 9.210339 9.662883 9.974080 10.336383 10.164349 40 H 8.309647 8.584986 8.282042 8.254042 8.221475 41 H 5.975958 6.420110 6.247402 6.141513 5.924624 42 H 4.303810 5.235814 5.256456 4.250018 2.949937 43 H 4.682106 5.872795 6.285109 5.536002 4.206105 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889948 2.424775 0.000000 24 C 3.615298 2.219591 1.365274 0.000000 25 C 4.864180 3.588299 2.539002 1.474575 0.000000 26 C 6.102515 4.727055 3.023499 2.507514 1.399437 27 C 7.282877 5.975348 4.405758 3.776705 2.419763 28 C 7.447373 6.307015 5.211274 4.269123 2.794668 29 C 6.478697 5.512695 4.953476 3.762202 2.419971 30 C 5.120231 4.128721 3.772909 2.484514 1.398694 31 C 8.823063 7.723005 6.621370 5.702837 4.228393 32 H 6.329966 7.341229 9.050376 9.477630 10.910251 33 H 5.018667 6.465701 8.793107 8.616273 9.793453 34 H 2.953287 3.072240 4.320739 4.695109 6.029158 35 H 4.925319 5.364299 6.835936 6.409880 7.112708 36 H 1.084713 2.125627 4.475157 3.907828 4.939925 37 H 4.931693 3.483086 1.079573 2.208853 2.944411 38 H 6.306409 4.852364 2.723868 2.736950 2.160558 39 H 8.228238 6.869345 5.064078 4.650082 3.401974 40 H 6.932466 6.144414 5.894609 4.629284 3.402372 41 H 4.458375 3.726428 4.039249 2.674053 2.143627 42 H 2.758597 4.148001 6.474958 6.206863 7.351615 43 H 3.056977 4.073819 6.036085 6.088003 7.362115 26 27 28 29 30 26 C 0.000000 27 C 1.383214 0.000000 28 C 2.406307 1.398562 0.000000 29 C 2.783434 2.421030 1.397449 0.000000 30 C 2.409121 2.783331 2.406181 1.384214 0.000000 31 C 3.716971 2.452603 1.433726 2.452620 3.717702 32 H 11.925585 13.246760 13.641953 12.773689 11.399383 33 H 11.079776 12.200588 12.183175 11.033124 9.785302 34 H 6.940783 8.215991 8.678884 7.977627 6.657087 35 H 8.189685 9.044065 8.955129 7.986810 7.009803 36 H 6.269121 7.328569 7.305405 6.207887 4.918983 37 H 2.911431 4.246834 5.288811 5.314475 4.315905 38 H 1.083705 2.128554 3.382095 3.867063 3.397628 39 H 2.144361 1.083764 2.155280 3.402889 3.867090 40 H 3.867342 3.403034 2.154130 1.083914 2.145676 41 H 3.387106 3.865801 3.390390 2.143744 1.082520 42 H 8.629163 9.738191 9.748630 8.644681 7.378753 43 H 8.483125 9.690033 9.918797 8.986577 7.673085 31 32 33 34 35 31 C 0.000000 32 H 15.052536 0.000000 33 H 13.470238 4.166025 0.000000 34 H 10.068803 5.607617 6.100802 0.000000 35 H 10.072351 8.027749 7.009107 4.188670 0.000000 36 H 8.619652 6.899589 4.889316 3.962296 5.178725 37 H 6.628091 9.736932 9.765441 5.030514 7.653007 38 H 4.579263 11.773144 11.299512 6.822383 8.529375 39 H 2.673679 14.052205 13.181853 8.986954 9.936131 40 H 2.673780 13.251938 11.207630 8.597240 8.170598 41 H 4.593630 10.779659 8.896868 6.272756 6.368330 42 H 11.051505 5.197774 2.576054 4.789003 6.246883 43 H 11.274620 4.800939 3.537979 4.770729 7.314044 36 37 38 39 40 36 H 0.000000 37 H 5.545720 0.000000 38 H 6.630960 2.242819 0.000000 39 H 8.331349 4.693231 2.450875 0.000000 40 H 6.517865 6.336356 4.950951 4.297939 0.000000 41 H 4.102704 4.789916 4.290026 4.949565 2.475357 42 H 2.494305 7.476801 8.876752 10.713527 8.893628 43 H 3.192730 6.907311 8.542140 10.571799 9.404416 41 42 43 41 H 0.000000 42 H 6.543640 0.000000 43 H 7.021866 1.774821 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203490 0.0638056 0.0616433 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5799241759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.007373 -0.002477 0.001689 Rot= 1.000000 0.000037 0.000026 -0.000205 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2327 1823. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1165 218. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11979792 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030135 -0.000087395 0.000066899 2 9 -0.000062451 -0.000080611 -0.000027953 3 9 0.000008359 -0.000086241 0.000070158 4 8 -0.000045886 -0.000082016 -0.000367494 5 1 -0.000022301 0.000012170 0.000234016 6 7 0.000074637 -0.000026605 -0.000145377 7 7 0.000177800 0.000052145 -0.000088683 8 7 0.000086999 0.000141403 -0.000059374 9 7 0.000003435 0.000061956 0.000028827 10 7 -0.000242803 0.000362771 0.000714770 11 6 -0.000247272 -0.000242623 -0.000019483 12 6 -0.000108441 0.000105871 0.000298738 13 6 -0.000089687 0.000019858 -0.000038396 14 6 0.000266737 0.000162938 0.000062694 15 6 -0.000200849 -0.000091257 0.000258214 16 6 0.000066776 0.000142471 0.000001678 17 6 0.000067413 -0.000020732 -0.000067318 18 6 -0.000044955 0.000084868 0.000122594 19 6 0.000075025 -0.000128499 -0.000139162 20 6 0.000028335 0.000105164 -0.000071971 21 6 -0.000068032 0.000009617 -0.000146702 22 6 0.000042156 -0.000001160 -0.000008039 23 6 -0.000009777 0.000031347 -0.000023027 24 6 -0.000009333 -0.000043791 0.000024562 25 6 0.000024392 0.000042752 -0.000009322 26 6 0.000001854 -0.000066115 -0.000071983 27 6 -0.000064945 0.000024101 0.000153560 28 6 -0.000022418 -0.000011664 -0.000050302 29 6 0.000009530 0.000147002 0.000070580 30 6 -0.000000735 -0.000094819 -0.000037139 31 6 0.000275593 -0.000423038 -0.000738829 32 1 0.000004520 -0.000012270 -0.000005006 33 1 0.000017182 -0.000017375 0.000058481 34 1 -0.000008129 -0.000007203 0.000000431 35 1 0.000034862 -0.000004646 0.000023002 36 1 -0.000001243 0.000015054 -0.000034152 37 1 0.000013441 0.000006636 -0.000028862 38 1 -0.000003059 0.000041195 0.000019361 39 1 0.000014086 0.000002963 -0.000035151 40 1 -0.000001932 -0.000035806 -0.000022611 41 1 -0.000003351 0.000010934 0.000015538 42 1 0.000031042 -0.000018137 0.000020046 43 1 -0.000036443 -0.000001212 -0.000007812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738829 RMS 0.000140607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835805 RMS 0.000074270 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= -5.21D-06 DEPred=-4.81D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.0454D-01 1.0419D-01 Trust test= 1.08D+00 RLast= 3.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00742 0.01050 0.01094 0.01147 Eigenvalues --- 0.01445 0.01557 0.01622 0.01672 0.01722 Eigenvalues --- 0.01771 0.01803 0.01852 0.01987 0.02046 Eigenvalues --- 0.02113 0.02123 0.02131 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02296 0.02398 0.02427 0.02472 0.02498 Eigenvalues --- 0.02544 0.02602 0.02633 0.02898 0.03017 Eigenvalues --- 0.03689 0.04665 0.05498 0.05735 0.06453 Eigenvalues --- 0.08595 0.09195 0.09273 0.11044 0.12621 Eigenvalues --- 0.12953 0.15798 0.15849 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16041 0.16078 Eigenvalues --- 0.16816 0.17769 0.17883 0.20425 0.21023 Eigenvalues --- 0.22036 0.22879 0.23024 0.23110 0.23325 Eigenvalues --- 0.23910 0.24139 0.24388 0.24459 0.24658 Eigenvalues --- 0.24899 0.25000 0.25005 0.25916 0.26670 Eigenvalues --- 0.29398 0.30253 0.30506 0.30872 0.31478 Eigenvalues --- 0.33228 0.33510 0.34370 0.34590 0.35002 Eigenvalues --- 0.35248 0.35257 0.35341 0.35375 0.35453 Eigenvalues --- 0.35474 0.35544 0.35642 0.35722 0.35811 Eigenvalues --- 0.35939 0.36022 0.36105 0.40358 0.42125 Eigenvalues --- 0.42238 0.42755 0.43060 0.46032 0.46319 Eigenvalues --- 0.47035 0.48006 0.48274 0.48691 0.49554 Eigenvalues --- 0.50238 0.51257 0.52003 0.52634 0.54596 Eigenvalues --- 0.55069 0.55707 0.57106 0.58744 0.61529 Eigenvalues --- 0.64698 0.66439 1.44062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.87707714D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08882 0.54084 -0.37964 -0.17926 -0.26196 RFO-DIIS coefs: 0.03641 0.08316 0.07163 Iteration 1 RMS(Cart)= 0.00271771 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29504 0.00007 0.00007 0.00019 0.00026 3.29530 R2 3.24088 -0.00004 0.00022 -0.00023 -0.00001 3.24087 R3 2.54095 0.00009 -0.00105 0.00060 -0.00045 2.54050 R4 2.55759 -0.00004 0.00122 -0.00062 0.00060 2.55819 R5 1.85541 -0.00023 0.00052 -0.00061 -0.00009 1.85531 R6 2.60591 0.00010 -0.00018 0.00029 0.00012 2.60603 R7 2.55788 0.00016 -0.00030 0.00042 0.00012 2.55799 R8 2.49659 0.00027 -0.00082 0.00061 -0.00022 2.49638 R9 2.56041 0.00005 0.00059 -0.00041 0.00018 2.56059 R10 2.49276 -0.00008 0.00001 -0.00010 -0.00009 2.49267 R11 2.53163 -0.00020 0.00077 -0.00055 0.00022 2.53185 R12 2.74731 -0.00004 -0.00030 0.00012 -0.00018 2.74712 R13 2.45494 0.00007 -0.00037 0.00028 -0.00009 2.45485 R14 2.60328 0.00004 0.00023 -0.00009 0.00015 2.60343 R15 2.18680 0.00084 -0.00067 0.00101 0.00033 2.18713 R16 2.04201 0.00001 0.00004 -0.00006 -0.00002 2.04200 R17 2.04075 0.00000 0.00004 -0.00006 -0.00002 2.04073 R18 2.86546 -0.00009 0.00061 -0.00033 0.00028 2.86574 R19 2.05076 -0.00000 -0.00003 -0.00005 -0.00008 2.05069 R20 2.06497 -0.00003 -0.00002 -0.00012 -0.00013 2.06483 R21 2.96143 -0.00007 -0.00002 0.00053 0.00051 2.96194 R22 2.77294 0.00001 -0.00021 0.00002 -0.00019 2.77275 R23 2.79439 -0.00010 -0.00024 -0.00028 -0.00051 2.79388 R24 2.77511 -0.00005 0.00010 -0.00019 -0.00010 2.77501 R25 2.98849 -0.00006 0.00012 -0.00033 -0.00022 2.98827 R26 2.54017 -0.00004 0.00044 -0.00023 0.00022 2.54039 R27 2.04341 0.00001 0.00001 -0.00001 -0.00000 2.04340 R28 2.73293 0.00006 -0.00022 0.00007 -0.00015 2.73278 R29 2.54923 0.00003 -0.00001 0.00023 0.00022 2.54945 R30 2.05734 -0.00002 0.00019 -0.00014 0.00005 2.05739 R31 2.52042 -0.00009 -0.00045 0.00024 -0.00021 2.52020 R32 2.79147 0.00006 -0.00000 0.00011 0.00011 2.79158 R33 2.04981 -0.00000 0.00002 -0.00004 -0.00002 2.04979 R34 2.57999 -0.00001 -0.00006 0.00005 -0.00001 2.57999 R35 2.04010 -0.00002 0.00011 -0.00015 -0.00004 2.04005 R36 2.78654 0.00001 -0.00011 0.00012 0.00001 2.78656 R37 2.64455 0.00003 -0.00009 0.00013 0.00004 2.64460 R38 2.64315 -0.00003 0.00036 -0.00017 0.00019 2.64334 R39 2.61390 0.00007 -0.00031 0.00026 -0.00005 2.61385 R40 2.04791 -0.00004 0.00016 -0.00022 -0.00007 2.04784 R41 2.64290 -0.00002 0.00015 -0.00009 0.00006 2.64296 R42 2.04802 -0.00003 0.00014 -0.00016 -0.00002 2.04800 R43 2.64080 0.00002 0.00001 0.00004 0.00005 2.64085 R44 2.70935 -0.00005 0.00012 -0.00019 -0.00007 2.70928 R45 2.61578 0.00005 -0.00036 0.00023 -0.00014 2.61565 R46 2.04830 -0.00004 0.00020 -0.00020 0.00001 2.04831 R47 2.04567 -0.00001 -0.00003 -0.00002 -0.00005 2.04561 A1 1.55373 0.00000 0.00028 -0.00027 0.00001 1.55374 A2 1.86867 0.00006 -0.00048 0.00071 0.00023 1.86890 A3 1.79673 0.00003 0.00097 -0.00074 0.00023 1.79696 A4 1.79599 0.00014 0.00041 -0.00026 0.00015 1.79615 A5 1.90780 0.00003 -0.00050 0.00037 -0.00013 1.90766 A6 2.09590 -0.00003 -0.00042 -0.00009 -0.00051 2.09540 A7 2.27941 0.00001 0.00094 -0.00029 0.00065 2.28006 A8 1.95487 -0.00001 0.00020 -0.00020 0.00000 1.95487 A9 1.99810 -0.00015 -0.00063 0.00043 -0.00020 1.99790 A10 2.15941 0.00008 0.00035 -0.00018 0.00017 2.15958 A11 2.12568 0.00007 0.00028 -0.00025 0.00003 2.12571 A12 1.92613 -0.00005 -0.00026 0.00020 -0.00006 1.92607 A13 2.21166 0.00008 0.00023 0.00012 0.00035 2.21200 A14 2.14540 -0.00003 0.00003 -0.00032 -0.00029 2.14511 A15 1.93113 -0.00007 -0.00020 -0.00004 -0.00023 1.93089 A16 1.88896 0.00003 0.00030 0.00014 0.00044 1.88940 A17 1.90257 0.00002 -0.00003 -0.00007 -0.00011 1.90246 A18 1.96090 0.00001 0.00019 0.00020 0.00039 1.96129 A19 1.87444 0.00002 -0.00068 0.00006 -0.00062 1.87382 A20 1.90512 -0.00001 0.00042 -0.00031 0.00011 1.90523 A21 1.97170 0.00001 -0.00069 0.00018 -0.00051 1.97118 A22 2.00581 -0.00001 0.00004 -0.00031 -0.00027 2.00554 A23 2.00640 0.00003 -0.00019 0.00045 0.00026 2.00666 A24 2.12595 -0.00002 0.00046 -0.00016 0.00030 2.12624 A25 2.10708 -0.00000 0.00072 -0.00007 0.00065 2.10773 A26 2.03298 0.00010 -0.00072 0.00017 -0.00055 2.03243 A27 2.15344 -0.00015 -0.00038 -0.00036 -0.00074 2.15270 A28 1.94665 0.00001 0.00065 -0.00024 0.00040 1.94705 A29 2.07866 0.00005 0.00004 0.00038 0.00042 2.07908 A30 2.10208 -0.00004 0.00003 0.00025 0.00028 2.10236 A31 2.09958 0.00004 0.00019 0.00011 0.00031 2.09990 A32 2.08297 -0.00001 0.00002 -0.00008 -0.00007 2.08290 A33 2.10052 -0.00002 -0.00021 -0.00002 -0.00024 2.10028 A34 2.10787 -0.00005 0.00062 -0.00047 0.00014 2.10801 A35 2.07159 0.00009 -0.00000 0.00028 0.00028 2.07187 A36 2.08759 -0.00004 -0.00060 0.00008 -0.00051 2.08708 A37 2.03517 -0.00004 0.00056 -0.00023 0.00034 2.03551 A38 2.06100 0.00004 -0.00050 0.00028 -0.00022 2.06079 A39 2.17226 0.00000 -0.00000 -0.00007 -0.00007 2.17219 A40 2.12749 0.00001 0.00001 -0.00032 -0.00031 2.12718 A41 2.05415 -0.00013 -0.00045 -0.00011 -0.00055 2.05360 A42 2.11299 0.00013 0.00016 -0.00010 0.00007 2.11306 A43 2.10850 -0.00000 0.00028 0.00025 0.00053 2.10903 A44 2.18899 0.00012 -0.00034 0.00044 0.00009 2.18909 A45 2.02713 -0.00010 0.00009 -0.00031 -0.00022 2.02692 A46 2.14544 0.00004 -0.00014 0.00006 -0.00008 2.14536 A47 1.93055 -0.00004 0.00031 -0.00045 -0.00013 1.93042 A48 1.94106 -0.00001 0.00010 -0.00003 0.00007 1.94113 A49 1.98896 -0.00003 -0.00025 0.00021 -0.00004 1.98892 A50 2.19484 0.00006 -0.00026 0.00015 -0.00011 2.19473 A51 2.09908 -0.00003 0.00050 -0.00035 0.00015 2.09923 A52 1.93367 0.00003 -0.00036 0.00036 -0.00000 1.93366 A53 2.10045 -0.00004 0.00090 -0.00065 0.00026 2.10071 A54 2.24906 0.00000 -0.00054 0.00029 -0.00025 2.24880 A55 1.99349 -0.00000 0.00013 -0.00010 0.00004 1.99353 A56 2.07777 0.00000 -0.00002 0.00001 -0.00001 2.07776 A57 2.21192 -0.00000 -0.00011 0.00009 -0.00003 2.21190 A58 2.12012 0.00000 -0.00009 0.00006 -0.00003 2.12009 A59 2.08870 0.00000 -0.00004 0.00002 -0.00002 2.08868 A60 2.07437 -0.00000 0.00012 -0.00007 0.00005 2.07442 A61 2.10872 0.00000 -0.00007 0.00004 -0.00003 2.10869 A62 2.10149 0.00001 -0.00011 0.00016 0.00005 2.10154 A63 2.07298 -0.00002 0.00018 -0.00020 -0.00002 2.07296 A64 2.09039 -0.00003 0.00014 -0.00020 -0.00006 2.09033 A65 2.09878 -0.00000 0.00012 -0.00012 0.00000 2.09878 A66 2.09402 0.00004 -0.00026 0.00032 0.00006 2.09407 A67 2.09384 0.00005 -0.00022 0.00033 0.00012 2.09396 A68 2.09398 -0.00003 -0.00000 -0.00010 -0.00010 2.09388 A69 2.09536 -0.00002 0.00022 -0.00023 -0.00001 2.09535 A70 2.09035 -0.00004 0.00028 -0.00034 -0.00006 2.09029 A71 2.09357 0.00004 -0.00034 0.00037 0.00003 2.09360 A72 2.09927 0.00001 0.00006 -0.00003 0.00003 2.09929 A73 2.10870 0.00003 -0.00026 0.00023 -0.00002 2.10868 A74 2.07650 0.00001 -0.00020 0.00016 -0.00004 2.07646 A75 2.09798 -0.00003 0.00046 -0.00039 0.00007 2.09805 A76 3.14078 0.00007 -0.00016 0.00039 0.00023 3.14101 A77 3.14293 -0.00008 -0.00023 -0.00207 -0.00230 3.14063 D1 0.00886 0.00002 -0.00025 0.00020 -0.00005 0.00882 D2 3.12394 0.00002 -0.00067 0.00064 -0.00003 3.12391 D3 -0.00763 -0.00002 0.00022 -0.00016 0.00007 -0.00757 D4 3.13841 -0.00000 0.00024 -0.00011 0.00013 3.13855 D5 -0.82091 0.00006 -0.00038 0.00186 0.00148 -0.81943 D6 1.72581 0.00002 -0.00050 0.00137 0.00088 1.72669 D7 2.94839 0.00001 -0.00044 0.00112 0.00068 2.94907 D8 -0.00733 -0.00005 -0.00061 -0.00034 -0.00096 -0.00829 D9 3.13385 0.00001 0.00024 -0.00006 0.00018 3.13403 D10 0.00685 0.00003 0.00018 0.00015 0.00033 0.00719 D11 -3.13182 0.00000 0.00149 -0.00100 0.00049 -3.13134 D12 -0.00012 -0.00003 -0.00061 -0.00027 -0.00088 -0.00100 D13 3.12959 -0.00003 0.00109 -0.00106 0.00003 3.12962 D14 0.00472 0.00005 0.00076 0.00039 0.00115 0.00587 D15 -3.13648 -0.00001 -0.00007 0.00011 0.00004 -3.13644 D16 -0.00448 -0.00000 0.00028 0.00007 0.00035 -0.00413 D17 3.13433 0.00002 -0.00097 0.00117 0.00020 3.13453 D18 -3.13254 0.00000 -0.00164 0.00097 -0.00067 -3.13321 D19 0.00627 0.00003 -0.00289 0.00207 -0.00082 0.00545 D20 -0.86006 -0.00004 -0.00455 0.00060 -0.00396 -0.86402 D21 -3.01556 -0.00002 -0.00486 0.00028 -0.00458 -3.02015 D22 1.19748 -0.00004 -0.00552 0.00061 -0.00491 1.19256 D23 2.26676 -0.00004 -0.00246 -0.00038 -0.00284 2.26392 D24 0.11126 -0.00003 -0.00277 -0.00070 -0.00347 0.10780 D25 -1.95888 -0.00004 -0.00343 -0.00037 -0.00380 -1.96268 D26 -0.00748 -0.00001 0.00020 -0.00018 0.00001 -0.00747 D27 -3.12416 -0.00002 0.00061 -0.00061 0.00000 -3.12416 D28 0.00140 -0.00000 -0.00002 0.00006 0.00004 0.00144 D29 -3.14013 0.00000 -0.00033 0.00024 -0.00009 -3.14022 D30 1.15058 -0.00003 0.00138 -0.00061 0.00077 1.15135 D31 -1.34999 0.00002 0.00170 -0.00004 0.00166 -1.34833 D32 -2.65899 0.00004 0.00103 0.00040 0.00143 -2.65757 D33 -3.01921 -0.00003 0.00175 -0.00032 0.00143 -3.01777 D34 0.76341 0.00001 0.00208 0.00025 0.00233 0.76573 D35 -0.54559 0.00003 0.00141 0.00068 0.00209 -0.54350 D36 -0.92409 -0.00003 0.00194 -0.00054 0.00140 -0.92268 D37 2.85853 0.00001 0.00227 0.00003 0.00229 2.86082 D38 1.54953 0.00003 0.00160 0.00046 0.00206 1.55159 D39 -0.03489 0.00001 -0.00064 0.00020 -0.00043 -0.03532 D40 -2.56603 0.00007 -0.00002 0.00107 0.00105 -2.56499 D41 2.45424 -0.00002 -0.00121 -0.00021 -0.00142 2.45282 D42 -0.07690 0.00004 -0.00059 0.00065 0.00006 -0.07684 D43 0.09733 0.00004 -0.00022 0.00073 0.00051 0.09784 D44 2.67240 0.00003 -0.00049 0.00092 0.00043 2.67283 D45 -2.36396 -0.00003 0.00030 -0.00019 0.00011 -2.36385 D46 0.21111 -0.00003 0.00003 -0.00000 0.00003 0.21114 D47 -2.86133 0.00008 0.00317 0.00055 0.00371 -2.85762 D48 0.29624 0.00007 0.00359 -0.00001 0.00357 0.29981 D49 -0.26026 -0.00003 0.00234 -0.00028 0.00205 -0.25820 D50 2.89731 -0.00004 0.00276 -0.00084 0.00192 2.89923 D51 2.31330 -0.00000 0.00354 0.00041 0.00394 2.31724 D52 -0.81232 -0.00001 0.00395 -0.00015 0.00381 -0.80851 D53 0.04124 -0.00001 -0.00466 -0.00054 -0.00520 0.03604 D54 3.05245 -0.00001 -0.00450 -0.00021 -0.00471 3.04773 D55 -2.51608 0.00001 -0.00368 0.00016 -0.00351 -2.51959 D56 0.49513 0.00002 -0.00351 0.00049 -0.00302 0.49210 D57 1.20219 -0.00005 -0.00490 -0.00058 -0.00548 1.19670 D58 -2.06979 -0.00005 -0.00473 -0.00026 -0.00500 -2.07479 D59 -0.21149 -0.00001 -0.00060 -0.00066 -0.00126 -0.21276 D60 -2.56351 0.00001 -0.00102 -0.00010 -0.00112 -2.56463 D61 2.31083 0.00004 0.00091 -0.00006 0.00084 2.31168 D62 -0.04118 0.00006 0.00049 0.00049 0.00099 -0.04019 D63 3.13419 -0.00000 -0.00093 0.00043 -0.00049 3.13370 D64 -0.20191 0.00000 -0.00084 -0.00021 -0.00104 -0.20295 D65 -0.02355 0.00001 -0.00135 0.00100 -0.00035 -0.02390 D66 2.92354 0.00001 -0.00126 0.00035 -0.00090 2.92264 D67 -2.85015 0.00003 0.00047 -0.00014 0.00035 -2.84980 D68 0.46684 0.00000 0.00008 -0.00001 0.00008 0.46691 D69 0.48191 0.00004 0.00031 0.00058 0.00090 0.48281 D70 -2.48429 0.00001 -0.00009 0.00070 0.00063 -2.48366 D71 -0.25314 -0.00007 -0.00165 -0.00040 -0.00205 -0.25519 D72 2.70064 -0.00004 -0.00129 -0.00050 -0.00177 2.69887 D73 2.76165 0.00003 0.00342 0.00022 0.00363 2.76528 D74 -0.24514 0.00004 0.00330 -0.00012 0.00317 -0.24196 D75 -0.08779 -0.00003 0.00153 -0.00050 0.00103 -0.08676 D76 3.02575 -0.00003 0.00107 -0.00003 0.00104 3.02679 D77 1.24897 0.00003 0.00128 0.00013 0.00141 1.25038 D78 -1.92068 0.00003 0.00082 0.00061 0.00143 -1.91926 D79 -2.68627 -0.00000 0.00178 -0.00059 0.00119 -2.68509 D80 0.42726 0.00000 0.00132 -0.00012 0.00120 0.42847 D81 0.00530 0.00002 -0.00016 0.00009 -0.00007 0.00522 D82 -3.13637 0.00001 0.00017 -0.00011 0.00007 -3.13630 D83 -3.14123 0.00000 -0.00019 0.00004 -0.00015 -3.14138 D84 0.00029 -0.00001 0.00015 -0.00016 -0.00000 0.00029 D85 -3.12509 -0.00002 -0.00183 -0.00063 -0.00245 -3.12755 D86 0.01645 -0.00002 -0.00187 -0.00060 -0.00247 0.01398 D87 0.01658 -0.00001 -0.00218 -0.00043 -0.00261 0.01397 D88 -3.12506 -0.00001 -0.00222 -0.00040 -0.00262 -3.12768 D89 -3.14056 0.00000 -0.00019 0.00005 -0.00014 -3.14070 D90 0.00228 -0.00000 -0.00032 0.00002 -0.00031 0.00198 D91 0.00108 -0.00000 -0.00014 0.00002 -0.00012 0.00096 D92 -3.13926 -0.00000 -0.00028 -0.00001 -0.00029 -3.13955 D93 3.14104 -0.00000 0.00018 -0.00006 0.00012 3.14116 D94 -0.00063 -0.00000 0.00013 -0.00004 0.00009 -0.00054 D95 -0.00060 0.00000 0.00014 -0.00004 0.00010 -0.00050 D96 3.14091 0.00000 0.00009 -0.00001 0.00008 3.14099 D97 -0.00074 -0.00000 0.00005 -0.00001 0.00004 -0.00070 D98 3.14151 0.00000 -0.00003 0.00001 -0.00002 3.14149 D99 3.13963 0.00000 0.00018 0.00002 0.00020 3.13982 D100 -0.00131 0.00000 0.00010 0.00004 0.00014 -0.00117 D101 -0.00010 0.00000 0.00005 0.00003 0.00008 -0.00002 D102 -3.14122 0.00000 0.00011 -0.00002 0.00009 -3.14113 D103 3.14084 0.00000 0.00013 0.00000 0.00013 3.14097 D104 -0.00028 0.00000 0.00019 -0.00005 0.00014 -0.00014 D105 0.00058 -0.00000 -0.00005 -0.00004 -0.00010 0.00048 D106 -3.14133 -0.00000 -0.00007 0.00002 -0.00005 -3.14138 D107 -3.14149 -0.00000 -0.00011 0.00000 -0.00011 3.14159 D108 -0.00021 -0.00000 -0.00012 0.00007 -0.00006 -0.00027 D109 -0.00023 0.00000 -0.00004 0.00005 0.00001 -0.00022 D110 3.14145 0.00000 0.00001 0.00002 0.00003 3.14148 D111 -3.14150 -0.00000 -0.00003 -0.00001 -0.00004 -3.14154 D112 0.00018 -0.00000 0.00002 -0.00004 -0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000836 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.013592 0.000006 NO RMS Displacement 0.002717 0.000004 NO Predicted change in Energy=-2.444702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734591 5.274930 7.318767 2 9 0 -1.126144 7.888488 3.786111 3 9 0 3.836681 9.716261 3.957450 4 8 0 3.137921 5.675545 4.876817 5 1 0 3.369025 5.430355 3.954654 6 7 0 5.325207 7.403172 0.968068 7 7 0 4.483757 6.005702 2.514204 8 7 0 4.995624 7.111110 3.107590 9 7 0 2.018159 7.546505 8.470953 10 7 0 -0.457994 9.376353 15.432129 11 6 0 4.701877 6.231168 1.232986 12 6 0 5.488062 7.930038 2.168485 13 6 0 4.934878 7.255974 4.552794 14 6 0 3.531138 6.984805 5.058477 15 6 0 2.383927 8.043844 4.920449 16 6 0 1.045321 7.522798 4.570483 17 6 0 0.091387 8.353649 4.115643 18 6 0 0.287698 9.783537 4.205934 19 6 0 1.563925 10.220731 4.191351 20 6 0 2.593355 9.395598 4.386310 21 6 0 3.043253 7.612742 6.291590 22 6 0 2.292367 6.926528 7.362814 23 6 0 1.091024 5.481115 8.894999 24 6 0 1.334025 6.742853 9.356441 25 6 0 0.942186 7.293253 10.667133 26 6 0 0.260782 6.517006 11.611389 27 6 0 -0.101238 7.047433 12.836460 28 6 0 0.216536 8.375331 13.139405 29 6 0 0.897513 9.160819 12.205476 30 6 0 1.254392 8.619799 10.982455 31 6 0 -0.156109 8.929398 14.408106 32 1 0 4.401048 5.525946 0.471530 33 1 0 5.944176 8.881115 2.400039 34 1 0 0.836767 6.469470 4.698013 35 1 0 -0.573561 10.404819 4.445849 36 1 0 3.652062 8.416360 6.691749 37 1 0 0.579843 4.667124 9.386466 38 1 0 0.007944 5.485866 11.394217 39 1 0 -0.628828 6.438013 13.560878 40 1 0 1.143796 10.189845 12.440691 41 1 0 1.781928 9.221772 10.253675 42 1 0 5.281196 8.251867 4.809444 43 1 0 5.595500 6.516962 5.012525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243486 0.000000 3 F 5.953373 5.291478 0.000000 4 O 2.844810 4.926359 4.202486 0.000000 5 H 3.743365 5.126146 4.311345 0.981790 0.000000 6 N 7.599560 7.056687 4.062326 4.800754 4.079014 7 N 5.583526 6.052572 4.033598 2.739018 1.910117 8 N 5.633817 6.208119 2.975269 2.939740 2.487625 9 N 2.562811 5.652551 5.327905 4.203828 5.167194 10 N 9.351778 11.759672 12.256754 11.749093 12.725934 11 C 6.837828 6.575027 4.507454 4.004020 3.134529 12 C 6.903879 6.809270 3.019610 4.235678 3.732176 13 C 4.670864 6.141975 2.759254 2.414912 2.478417 14 C 3.355617 4.911806 2.960822 1.379051 1.913379 15 C 3.720275 3.692080 2.415541 2.485810 2.955250 16 C 3.616776 2.337569 3.602607 2.808053 3.187031 17 C 4.736943 1.344376 3.988604 4.127105 4.394824 18 C 5.666636 2.401335 3.558307 5.044745 5.339280 19 C 5.854127 3.583301 2.339790 4.858605 5.124657 20 C 5.129978 4.057867 1.353738 3.791562 4.063390 21 C 2.869330 4.872097 3.240760 2.400682 3.214064 22 C 1.743797 5.040277 4.665193 2.908625 3.874698 23 C 1.714993 6.067291 7.060771 4.513688 5.440485 24 C 2.543102 6.196248 6.652334 4.945727 5.919728 25 C 3.989121 7.209767 7.698630 6.400467 7.376808 26 C 4.705472 8.064707 9.033552 7.371597 8.334721 27 C 6.079225 9.146946 10.073066 8.702306 9.671822 28 C 6.767334 9.461707 9.960513 9.170261 10.147448 29 C 6.299267 8.752127 8.773663 8.418777 9.386202 30 C 4.984109 7.615059 7.564465 7.035276 8.002137 31 C 8.196866 10.716867 11.215067 10.596398 11.573440 32 H 7.352391 6.864248 5.479862 4.585240 3.634056 33 H 7.410739 7.272958 2.750370 4.927999 4.577769 34 H 3.016847 2.588088 4.482139 2.440819 2.836313 35 H 6.316406 2.659422 4.490309 6.027177 6.366361 36 H 3.733420 5.617173 3.033186 3.327218 4.060545 37 H 2.445046 6.682182 8.097839 5.281819 6.153588 38 H 4.431151 8.058662 9.373419 7.232513 8.163764 39 H 6.775136 9.894305 11.086637 9.496456 10.453600 40 H 7.123169 9.238540 8.912984 9.031480 9.980842 41 H 4.918688 7.215532 6.641459 6.582176 7.521395 42 H 5.266617 6.498712 2.226425 3.351955 3.513971 43 H 4.665621 6.968907 3.800281 2.601172 2.693881 6 7 8 9 10 6 N 0.000000 7 N 2.247554 0.000000 8 N 2.184372 1.355006 0.000000 9 N 8.200634 6.628432 6.149840 0.000000 10 N 15.701845 14.235694 13.666292 7.611678 0.000000 11 C 1.353631 1.319064 2.091584 7.830748 15.431530 12 C 1.321026 2.198004 1.339798 7.204751 14.607247 13 C 3.608917 2.433627 1.453716 4.893223 12.326354 14 C 4.486107 2.887810 2.442668 3.774866 11.368612 15 C 4.968190 3.788578 3.313218 3.603777 10.970301 16 C 5.595456 4.284006 4.232545 4.020030 11.120745 17 C 6.180899 5.231671 5.158644 4.830389 11.375878 18 C 6.444099 5.894141 5.523838 5.117538 11.258300 19 C 5.698722 5.394878 4.756137 5.066834 11.452345 20 C 4.808031 4.309269 3.553155 4.520432 11.459547 21 C 5.795784 4.350433 3.768453 2.409322 9.945779 22 C 7.093525 5.399920 5.044661 1.299051 8.870173 23 C 9.190150 7.245714 7.169162 2.303309 7.765720 24 C 9.312914 7.568382 7.251969 1.377674 6.860076 25 C 10.644004 8.981690 8.579640 2.458670 5.385629 26 C 11.820066 10.042595 9.751219 3.743070 4.826030 27 C 13.054945 11.342678 10.983304 4.878377 3.505516 28 C 13.235749 11.692699 11.183704 5.072202 2.591066 29 C 12.205456 10.804474 10.186626 4.220014 3.506443 30 C 10.878403 9.432580 8.847963 2.836007 4.827447 31 C 14.594821 13.097376 12.551820 6.472218 1.157379 32 H 2.150488 2.099887 3.132902 8.587875 16.194303 33 H 2.148948 3.227051 2.129155 7.351925 14.528194 34 H 5.910193 4.276054 4.498581 4.097654 11.195875 35 H 7.476651 6.975668 6.607214 5.575700 11.034919 36 H 6.048677 4.894372 4.044136 2.567460 9.706100 37 H 10.043599 8.016254 8.055834 3.346304 7.733304 38 H 11.859762 9.957800 9.807475 4.102764 5.626520 39 H 13.962842 12.180084 11.889439 5.843170 3.487780 40 H 12.524808 11.278189 10.555660 4.848770 3.489442 41 H 10.103694 8.805816 8.114756 2.457726 5.644248 42 H 3.934259 3.308971 2.068619 4.954957 12.126179 43 H 4.149224 2.781899 2.083660 5.081147 12.385034 11 12 13 14 15 11 C 0.000000 12 C 2.092703 0.000000 13 C 3.482189 2.538761 0.000000 14 C 4.070992 3.615946 1.516486 0.000000 15 C 4.717634 4.149930 2.695043 1.567389 0.000000 16 C 5.116404 5.066891 3.898738 2.589761 1.478455 17 C 5.837058 5.752823 4.985518 3.820282 2.449373 18 C 6.398650 5.884763 5.301430 4.368024 2.816246 19 C 5.874970 4.973742 4.503747 3.884977 2.437790 20 C 4.939933 3.930133 3.176230 2.672670 1.468469 21 C 5.499931 4.803932 2.594019 1.467278 1.581324 22 C 6.622995 6.180660 3.871384 2.616854 2.687364 23 C 8.503369 8.401022 6.064658 4.788961 4.902675 24 C 8.808789 8.386426 6.025318 4.833047 4.740558 25 C 10.211093 9.659063 7.302610 6.185050 5.972133 26 C 11.292310 10.885291 8.498059 7.338578 7.183846 27 C 12.584785 12.075801 9.696653 8.584585 8.356561 28 C 12.902655 12.179834 9.861318 8.844295 8.506391 29 C 11.977127 11.105366 8.859588 7.921529 7.518556 30 C 10.613333 9.802336 7.533029 6.553647 6.193180 31 C 14.299099 13.515314 11.218095 10.236835 9.861623 32 H 1.080579 3.137023 4.464828 4.891328 5.495586 33 H 3.150800 1.079909 2.879951 4.060299 4.441719 34 H 5.196371 5.492387 4.175426 2.766792 2.218521 35 H 7.454669 6.932113 6.345829 5.377765 3.813946 36 H 5.972878 4.905846 2.750862 2.175213 2.210077 37 H 9.269122 9.318609 7.002347 5.728288 5.882369 38 H 11.217803 11.005445 8.614699 7.402792 7.355149 39 H 13.432651 13.016494 10.619297 9.481305 9.290447 40 H 12.407405 11.379701 9.230320 8.394568 7.918161 41 H 9.941963 8.987453 6.804814 5.920628 5.494835 42 H 4.148480 2.668527 1.085176 2.174894 2.906848 43 H 3.894246 3.177560 1.092663 2.117210 3.557253 16 17 18 19 20 16 C 0.000000 17 C 1.344314 0.000000 18 C 2.412017 1.446123 0.000000 19 C 2.773361 2.379096 1.349113 0.000000 20 C 2.436741 2.723740 2.345013 1.333634 0.000000 21 C 2.638566 3.741283 4.081102 3.660740 2.647843 22 C 3.115730 4.174339 4.706070 4.630397 3.878979 23 C 4.782468 5.665066 6.414320 6.694169 6.156984 24 C 4.857680 5.621812 6.071926 6.231103 5.772795 25 C 6.101841 6.691062 6.955355 7.133893 6.826049 26 C 7.155520 7.719336 8.093931 8.394803 8.119664 27 C 8.358645 8.820201 9.062203 9.358445 9.174952 28 C 8.651018 9.024655 9.044060 9.235183 9.127260 29 C 7.810127 8.169869 8.046884 8.111333 8.004396 30 C 6.508494 6.969685 6.943344 6.984116 6.775234 31 C 10.010034 10.311524 10.247480 10.440696 10.402561 32 H 5.661249 6.312578 6.999464 6.627770 5.793744 33 H 5.527624 6.121818 6.005944 4.918330 3.929118 34 H 1.081323 2.108287 3.395093 3.854533 3.427095 35 H 3.307923 2.181397 1.088723 2.160441 3.324368 36 H 3.477545 4.395300 4.400841 3.723984 2.719341 37 H 5.618295 6.450630 7.287040 7.668128 7.170373 38 H 7.196429 7.823604 8.379717 8.759070 8.430962 39 H 9.209058 9.664411 9.977351 10.339495 10.163782 40 H 8.310416 8.589855 8.289102 8.260089 8.222232 41 H 5.977271 6.425496 6.254876 6.147943 5.925757 42 H 4.304798 5.236968 5.257876 4.251655 2.951551 43 H 4.680944 5.871377 6.284414 5.535867 4.206134 21 22 23 24 25 21 C 0.000000 22 C 1.477242 0.000000 23 C 3.890087 2.424878 0.000000 24 C 3.615450 2.219617 1.365269 0.000000 25 C 4.864354 3.588314 2.538987 1.474582 0.000000 26 C 6.102708 4.727095 3.023433 2.507518 1.399460 27 C 7.283044 5.975346 4.405673 3.776676 2.419740 28 C 7.447445 6.306909 5.211161 4.269026 2.794564 29 C 6.478796 5.512626 4.953477 3.762194 2.419980 30 C 5.120391 4.128723 3.772996 2.484590 1.398794 31 C 8.823114 7.722866 6.621204 5.702701 4.228251 32 H 6.330199 7.341524 9.050586 9.477824 10.910427 33 H 5.016801 6.464152 8.791905 8.614940 9.792142 34 H 2.952141 3.070641 4.319281 4.692862 6.026618 35 H 4.927859 5.368495 6.841684 6.415824 7.119249 36 H 1.084702 2.125723 4.475364 3.908261 4.940493 37 H 4.931867 3.483218 1.079549 2.208697 2.944138 38 H 6.306625 4.852453 2.723817 2.736977 2.160580 39 H 8.228410 6.869354 5.063988 4.650055 3.401953 40 H 6.932593 6.144370 5.894647 4.629314 3.402412 41 H 4.458479 3.726361 4.039290 2.674077 2.143666 42 H 2.759280 4.148412 6.475057 6.207452 7.352446 43 H 3.057892 4.074592 6.036298 6.089401 7.364140 26 27 28 29 30 26 C 0.000000 27 C 1.383189 0.000000 28 C 2.406275 1.398596 0.000000 29 C 2.783543 2.421166 1.397477 0.000000 30 C 2.409264 2.783416 2.406105 1.384142 0.000000 31 C 3.716861 2.452524 1.433687 2.452601 3.717587 32 H 11.925622 13.246773 13.642001 12.773901 11.399689 33 H 11.078761 12.199521 12.181775 11.031484 9.783671 34 H 6.937491 8.212686 8.676064 7.975529 6.655263 35 H 8.194887 9.049723 8.962198 7.995212 7.018185 36 H 6.269862 7.329303 7.305941 6.208296 4.919386 37 H 2.911039 4.246434 5.288416 5.314229 4.315766 38 H 1.083671 2.128492 3.382041 3.867138 3.397752 39 H 2.144331 1.083756 2.155339 3.403015 3.867167 40 H 3.867454 3.403160 2.154176 1.083917 2.145631 41 H 3.387186 3.865856 3.390332 2.143696 1.082491 42 H 8.630223 9.739314 9.749578 8.645471 7.379470 43 H 8.485530 9.692687 9.921339 8.988860 7.675103 31 32 33 34 35 31 C 0.000000 32 H 15.052552 0.000000 33 H 13.468834 4.166239 0.000000 34 H 10.065930 5.608698 6.097732 0.000000 35 H 10.079568 8.021555 6.999136 4.188029 0.000000 36 H 8.620181 6.899754 4.887593 3.961218 5.182077 37 H 6.627629 9.737314 9.764423 5.029518 7.659059 38 H 4.579121 11.773108 11.298753 6.818620 8.533116 39 H 2.673623 14.052137 13.180951 8.983281 9.940944 40 H 2.673799 13.252263 11.205852 8.595611 8.180038 41 H 4.593557 10.780041 8.894940 6.271672 6.377991 42 H 11.052495 5.198346 2.576961 4.789812 6.248646 43 H 11.277313 4.798902 3.540604 4.769351 7.313950 36 37 38 39 40 36 H 0.000000 37 H 5.545881 0.000000 38 H 6.631787 2.242425 0.000000 39 H 8.332155 4.692830 2.450813 0.000000 40 H 6.518203 6.336149 4.951030 4.298054 0.000000 41 H 4.102853 4.789768 4.290088 4.949612 2.475362 42 H 2.494837 7.476780 8.877905 10.714759 8.894367 43 H 3.194442 6.907249 8.544586 10.574632 9.406667 41 42 43 41 H 0.000000 42 H 6.544100 0.000000 43 H 7.023459 1.774802 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204465 0.0637993 0.0616411 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5914043337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.003192 -0.001177 0.000677 Rot= 1.000000 0.000020 0.000019 -0.000082 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3306 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3401 2661. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980031 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014012 -0.000059234 0.000050971 2 9 -0.000198075 -0.000138598 -0.000050317 3 9 -0.000149610 -0.000081588 0.000084323 4 8 -0.000042297 -0.000034985 -0.000268689 5 1 -0.000012973 0.000011905 0.000198566 6 7 -0.000013099 0.000003875 -0.000291881 7 7 0.000024672 0.000124478 -0.000030825 8 7 0.000181635 0.000010864 -0.000186923 9 7 -0.000013711 0.000044061 0.000075796 10 7 -0.000058644 0.000161564 0.000368716 11 6 -0.000056014 -0.000222726 0.000055711 12 6 -0.000143959 0.000059742 0.000468439 13 6 -0.000190468 0.000036776 0.000016519 14 6 0.000298867 0.000061352 -0.000017797 15 6 -0.000162744 -0.000027332 0.000244606 16 6 -0.000030046 0.000108886 -0.000027631 17 6 0.000295734 0.000082641 0.000031224 18 6 -0.000076526 0.000012719 0.000049085 19 6 0.000001386 -0.000007292 -0.000058701 20 6 0.000230227 0.000052565 -0.000118416 21 6 -0.000091387 -0.000018878 -0.000113584 22 6 0.000031452 -0.000065242 -0.000031803 23 6 -0.000001238 0.000079180 -0.000017382 24 6 0.000012071 -0.000006227 0.000005188 25 6 0.000035944 0.000087500 0.000002590 26 6 0.000019695 -0.000028697 -0.000103864 27 6 -0.000041574 0.000070318 0.000157237 28 6 0.000030049 -0.000063554 -0.000015244 29 6 -0.000005495 0.000140173 0.000121863 30 6 -0.000022568 -0.000201848 -0.000090943 31 6 0.000019439 -0.000174578 -0.000408034 32 1 0.000002460 -0.000001987 -0.000016723 33 1 0.000031689 -0.000011926 0.000025700 34 1 -0.000007415 -0.000013956 -0.000016821 35 1 0.000046735 0.000010412 0.000006240 36 1 0.000003657 0.000031871 -0.000031938 37 1 0.000012992 -0.000020476 -0.000042293 38 1 -0.000005713 0.000020166 0.000010360 39 1 0.000014803 0.000005133 -0.000026390 40 1 -0.000002443 -0.000040235 -0.000017690 41 1 0.000004474 0.000022459 0.000002051 42 1 0.000019275 -0.000009184 0.000009410 43 1 0.000022754 -0.000010098 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468439 RMS 0.000113396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404004 RMS 0.000055460 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= -2.38D-06 DEPred=-2.44D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0979D-02 Trust test= 9.75D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00178 0.00603 0.01062 0.01099 0.01150 Eigenvalues --- 0.01445 0.01537 0.01655 0.01683 0.01764 Eigenvalues --- 0.01803 0.01846 0.01967 0.01982 0.02048 Eigenvalues --- 0.02113 0.02124 0.02137 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02311 0.02399 0.02428 0.02494 0.02505 Eigenvalues --- 0.02552 0.02579 0.02657 0.02909 0.03483 Eigenvalues --- 0.04176 0.04659 0.05530 0.05760 0.06513 Eigenvalues --- 0.08507 0.09171 0.09292 0.10995 0.12892 Eigenvalues --- 0.12969 0.15828 0.15932 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16109 Eigenvalues --- 0.16786 0.17639 0.17879 0.20386 0.21019 Eigenvalues --- 0.22032 0.22965 0.22985 0.23164 0.23339 Eigenvalues --- 0.23889 0.24145 0.24301 0.24563 0.24670 Eigenvalues --- 0.24938 0.24991 0.25001 0.25912 0.26818 Eigenvalues --- 0.29671 0.30329 0.30509 0.31227 0.31525 Eigenvalues --- 0.33235 0.33375 0.34433 0.34563 0.35005 Eigenvalues --- 0.35223 0.35255 0.35346 0.35374 0.35447 Eigenvalues --- 0.35474 0.35534 0.35683 0.35757 0.35816 Eigenvalues --- 0.35938 0.36018 0.36120 0.40344 0.42127 Eigenvalues --- 0.42307 0.42750 0.43273 0.46016 0.46356 Eigenvalues --- 0.47059 0.47976 0.48261 0.48933 0.49595 Eigenvalues --- 0.50338 0.51515 0.51964 0.52720 0.54539 Eigenvalues --- 0.55357 0.55960 0.58222 0.59265 0.61444 Eigenvalues --- 0.64736 0.66668 1.34383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.36936060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05558 0.24769 -0.17775 -0.10526 -0.04977 RFO-DIIS coefs: -0.12764 0.08388 0.05583 0.01744 Iteration 1 RMS(Cart)= 0.00185182 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00002 0.00019 -0.00002 0.00017 3.29547 R2 3.24087 -0.00003 0.00003 -0.00010 -0.00008 3.24079 R3 2.54050 0.00024 -0.00055 0.00056 0.00001 2.54051 R4 2.55819 -0.00018 0.00062 -0.00053 0.00009 2.55828 R5 1.85531 -0.00019 0.00001 -0.00029 -0.00028 1.85503 R6 2.60603 0.00005 0.00014 0.00002 0.00015 2.60618 R7 2.55799 0.00013 0.00003 0.00019 0.00021 2.55821 R8 2.49638 0.00031 -0.00038 0.00057 0.00019 2.49657 R9 2.56059 -0.00002 0.00022 -0.00018 0.00005 2.56063 R10 2.49267 -0.00005 -0.00006 -0.00004 -0.00010 2.49257 R11 2.53185 -0.00025 0.00036 -0.00050 -0.00014 2.53171 R12 2.74712 -0.00002 -0.00015 0.00010 -0.00005 2.74708 R13 2.45485 0.00008 -0.00013 0.00016 0.00003 2.45488 R14 2.60343 -0.00002 0.00024 -0.00016 0.00008 2.60351 R15 2.18713 0.00040 0.00023 0.00016 0.00039 2.18752 R16 2.04200 0.00001 -0.00003 0.00004 0.00000 2.04200 R17 2.04073 0.00001 -0.00003 0.00002 -0.00001 2.04072 R18 2.86574 -0.00014 0.00034 -0.00035 -0.00002 2.86573 R19 2.05069 0.00000 -0.00003 -0.00001 -0.00005 2.05064 R20 2.06483 0.00002 -0.00017 0.00012 -0.00006 2.06478 R21 2.96194 -0.00000 -0.00025 0.00054 0.00029 2.96223 R22 2.77275 0.00000 -0.00006 0.00001 -0.00004 2.77271 R23 2.79388 -0.00006 -0.00012 -0.00012 -0.00024 2.79364 R24 2.77501 -0.00001 0.00008 0.00002 0.00009 2.77510 R25 2.98827 -0.00004 -0.00029 -0.00021 -0.00050 2.98777 R26 2.54039 -0.00008 0.00021 -0.00021 0.00000 2.54039 R27 2.04340 0.00001 -0.00002 0.00003 0.00002 2.04342 R28 2.73278 0.00002 0.00012 -0.00007 0.00006 2.73283 R29 2.54945 0.00002 -0.00009 0.00011 0.00001 2.54947 R30 2.05739 -0.00003 0.00005 -0.00009 -0.00004 2.05735 R31 2.52020 0.00001 -0.00042 0.00023 -0.00019 2.52001 R32 2.79158 0.00003 0.00005 0.00003 0.00008 2.79166 R33 2.04979 0.00001 -0.00005 0.00005 -0.00000 2.04979 R34 2.57999 -0.00001 -0.00003 0.00001 -0.00002 2.57996 R35 2.04005 -0.00001 -0.00001 -0.00003 -0.00004 2.04001 R36 2.78656 0.00000 -0.00002 0.00003 0.00001 2.78657 R37 2.64460 0.00000 0.00005 -0.00002 0.00003 2.64463 R38 2.64334 -0.00010 0.00031 -0.00032 -0.00001 2.64333 R39 2.61385 0.00010 -0.00018 0.00026 0.00008 2.61393 R40 2.04784 -0.00002 -0.00003 -0.00004 -0.00007 2.04777 R41 2.64296 -0.00006 0.00014 -0.00016 -0.00002 2.64294 R42 2.04800 -0.00003 0.00002 -0.00008 -0.00006 2.04795 R43 2.64085 0.00000 0.00006 -0.00003 0.00004 2.64089 R44 2.70928 -0.00003 -0.00004 -0.00005 -0.00009 2.70919 R45 2.61565 0.00011 -0.00025 0.00029 0.00004 2.61568 R46 2.04831 -0.00004 0.00006 -0.00013 -0.00006 2.04824 R47 2.04561 0.00001 -0.00008 0.00006 -0.00001 2.04560 A1 1.55374 -0.00002 0.00019 -0.00021 -0.00002 1.55372 A2 1.86890 0.00004 -0.00005 0.00025 0.00020 1.86910 A3 1.79696 -0.00005 0.00027 -0.00019 0.00008 1.79705 A4 1.79615 0.00009 0.00002 0.00020 0.00021 1.79636 A5 1.90766 0.00007 -0.00009 0.00007 -0.00002 1.90764 A6 2.09540 -0.00000 -0.00054 0.00033 -0.00022 2.09518 A7 2.28006 -0.00006 0.00064 -0.00040 0.00024 2.28030 A8 1.95487 -0.00001 0.00003 -0.00006 -0.00003 1.95484 A9 1.99790 -0.00008 -0.00009 -0.00014 -0.00023 1.99767 A10 2.15958 0.00003 0.00015 -0.00003 0.00012 2.15970 A11 2.12571 0.00005 -0.00005 0.00017 0.00012 2.12582 A12 1.92607 -0.00002 -0.00011 0.00006 -0.00004 1.92603 A13 2.21200 0.00003 0.00028 -0.00002 0.00026 2.21227 A14 2.14511 -0.00001 -0.00018 -0.00004 -0.00022 2.14489 A15 1.93089 -0.00004 -0.00030 0.00030 0.00000 1.93090 A16 1.88940 0.00001 0.00037 -0.00013 0.00024 1.88963 A17 1.90246 -0.00000 -0.00000 -0.00016 -0.00016 1.90230 A18 1.96129 -0.00001 0.00039 -0.00023 0.00016 1.96145 A19 1.87382 0.00004 -0.00061 0.00043 -0.00018 1.87364 A20 1.90523 -0.00001 0.00014 -0.00022 -0.00007 1.90516 A21 1.97118 0.00002 -0.00040 0.00026 -0.00014 1.97105 A22 2.00554 -0.00000 -0.00011 -0.00014 -0.00026 2.00528 A23 2.00666 0.00001 -0.00003 0.00013 0.00011 2.00677 A24 2.12624 -0.00003 0.00025 -0.00004 0.00021 2.12646 A25 2.10773 -0.00001 0.00056 -0.00023 0.00033 2.10806 A26 2.03243 0.00008 -0.00020 -0.00000 -0.00021 2.03222 A27 2.15270 -0.00010 -0.00054 -0.00014 -0.00068 2.15202 A28 1.94705 -0.00001 0.00018 -0.00015 0.00003 1.94708 A29 2.07908 0.00005 0.00022 0.00031 0.00053 2.07961 A30 2.10236 -0.00002 0.00019 0.00012 0.00030 2.10266 A31 2.09990 0.00002 0.00035 -0.00009 0.00027 2.10017 A32 2.08290 0.00000 -0.00017 0.00010 -0.00008 2.08282 A33 2.10028 -0.00002 -0.00017 -0.00000 -0.00018 2.10010 A34 2.10801 -0.00009 0.00036 -0.00043 -0.00007 2.10793 A35 2.07187 0.00007 0.00017 0.00016 0.00032 2.07219 A36 2.08708 0.00002 -0.00054 0.00023 -0.00030 2.08679 A37 2.03551 -0.00003 -0.00018 -0.00002 -0.00019 2.03531 A38 2.06079 0.00005 -0.00009 0.00027 0.00018 2.06096 A39 2.17219 -0.00002 0.00022 -0.00021 0.00001 2.17220 A40 2.12718 -0.00001 0.00055 -0.00035 0.00019 2.12737 A41 2.05360 -0.00006 -0.00032 0.00009 -0.00023 2.05337 A42 2.11306 0.00006 0.00038 -0.00018 0.00021 2.11326 A43 2.10903 -0.00000 -0.00013 0.00015 0.00004 2.10907 A44 2.18909 0.00007 -0.00015 0.00027 0.00011 2.18920 A45 2.02692 -0.00008 -0.00014 -0.00011 -0.00025 2.02666 A46 2.14536 0.00003 0.00002 0.00015 0.00018 2.14554 A47 1.93042 -0.00005 0.00028 -0.00048 -0.00019 1.93023 A48 1.94113 0.00000 0.00006 -0.00006 -0.00000 1.94113 A49 1.98892 -0.00000 -0.00016 0.00014 -0.00002 1.98891 A50 2.19473 0.00005 -0.00018 0.00018 0.00000 2.19473 A51 2.09923 -0.00005 0.00033 -0.00031 0.00002 2.09925 A52 1.93366 0.00005 -0.00021 0.00027 0.00007 1.93373 A53 2.10071 -0.00007 0.00046 -0.00054 -0.00007 2.10064 A54 2.24880 0.00002 -0.00026 0.00026 0.00000 2.24881 A55 1.99353 -0.00001 0.00014 -0.00015 -0.00000 1.99353 A56 2.07776 -0.00000 0.00003 -0.00002 0.00001 2.07777 A57 2.21190 0.00002 -0.00017 0.00017 -0.00000 2.21189 A58 2.12009 0.00002 -0.00015 0.00015 0.00000 2.12009 A59 2.08868 -0.00000 0.00002 -0.00002 -0.00000 2.08868 A60 2.07442 -0.00002 0.00013 -0.00013 -0.00000 2.07442 A61 2.10869 0.00001 -0.00008 0.00008 0.00000 2.10869 A62 2.10154 0.00000 0.00005 0.00001 0.00006 2.10160 A63 2.07296 -0.00002 0.00003 -0.00008 -0.00006 2.07290 A64 2.09033 -0.00002 -0.00005 -0.00003 -0.00007 2.09025 A65 2.09878 -0.00000 -0.00002 -0.00003 -0.00004 2.09874 A66 2.09407 0.00002 0.00006 0.00006 0.00012 2.09419 A67 2.09396 0.00002 0.00013 0.00001 0.00013 2.09409 A68 2.09388 -0.00001 -0.00012 0.00005 -0.00007 2.09381 A69 2.09535 -0.00001 -0.00001 -0.00006 -0.00007 2.09528 A70 2.09029 -0.00003 -0.00003 -0.00010 -0.00013 2.09017 A71 2.09360 0.00003 0.00003 0.00009 0.00012 2.09372 A72 2.09929 0.00000 0.00001 0.00000 0.00001 2.09930 A73 2.10868 0.00004 -0.00010 0.00017 0.00007 2.10875 A74 2.07646 0.00000 -0.00000 0.00002 0.00002 2.07648 A75 2.09805 -0.00004 0.00010 -0.00019 -0.00009 2.09796 A76 3.14101 0.00005 0.00053 0.00001 0.00053 3.14154 A77 3.14063 0.00008 0.00029 0.00139 0.00168 3.14231 D1 0.00882 0.00002 0.00043 -0.00035 0.00008 0.00890 D2 3.12391 0.00002 0.00001 0.00035 0.00036 3.12427 D3 -0.00757 -0.00002 -0.00043 0.00034 -0.00008 -0.00765 D4 3.13855 -0.00000 -0.00009 0.00016 0.00008 3.13862 D5 -0.81943 0.00005 0.00110 0.00065 0.00176 -0.81768 D6 1.72669 0.00003 0.00081 0.00076 0.00157 1.72826 D7 2.94907 0.00001 0.00071 0.00051 0.00122 2.95028 D8 -0.00829 0.00002 0.00027 -0.00047 -0.00020 -0.00849 D9 3.13403 -0.00000 -0.00010 0.00017 0.00006 3.13409 D10 0.00719 -0.00001 -0.00007 0.00021 0.00014 0.00733 D11 -3.13134 -0.00002 0.00015 -0.00034 -0.00019 -3.13153 D12 -0.00100 0.00002 0.00028 -0.00037 -0.00008 -0.00108 D13 3.12962 -0.00000 0.00091 -0.00119 -0.00028 3.12934 D14 0.00587 -0.00003 -0.00034 0.00053 0.00018 0.00605 D15 -3.13644 -0.00000 0.00001 -0.00010 -0.00008 -3.13652 D16 -0.00413 -0.00001 -0.00014 0.00010 -0.00004 -0.00417 D17 3.13453 0.00000 -0.00035 0.00063 0.00028 3.13481 D18 -3.13321 0.00002 -0.00084 0.00104 0.00019 -3.13302 D19 0.00545 0.00003 -0.00105 0.00156 0.00051 0.00596 D20 -0.86402 -0.00003 -0.00317 0.00002 -0.00315 -0.86717 D21 -3.02015 -0.00000 -0.00371 0.00020 -0.00350 -3.02365 D22 1.19256 0.00000 -0.00409 0.00063 -0.00346 1.18910 D23 2.26392 -0.00006 -0.00239 -0.00101 -0.00339 2.26053 D24 0.10780 -0.00004 -0.00293 -0.00082 -0.00375 0.10404 D25 -1.96268 -0.00003 -0.00331 -0.00040 -0.00371 -1.96639 D26 -0.00747 -0.00001 -0.00030 0.00025 -0.00006 -0.00753 D27 -3.12416 -0.00002 0.00009 -0.00041 -0.00032 -3.12448 D28 0.00144 -0.00000 -0.00004 0.00003 -0.00001 0.00143 D29 -3.14022 0.00000 -0.00004 0.00006 0.00001 -3.14021 D30 1.15135 -0.00001 -0.00005 -0.00004 -0.00009 1.15126 D31 -1.34833 -0.00000 0.00043 -0.00013 0.00030 -1.34803 D32 -2.65757 0.00003 0.00011 0.00027 0.00038 -2.65719 D33 -3.01777 -0.00002 0.00049 -0.00016 0.00033 -3.01745 D34 0.76573 -0.00001 0.00096 -0.00025 0.00072 0.76645 D35 -0.54350 0.00002 0.00064 0.00015 0.00079 -0.54271 D36 -0.92268 -0.00002 0.00049 -0.00028 0.00021 -0.92247 D37 2.86082 -0.00001 0.00097 -0.00037 0.00060 2.86143 D38 1.55159 0.00003 0.00065 0.00003 0.00068 1.55227 D39 -0.03532 -0.00001 -0.00042 -0.00023 -0.00065 -0.03597 D40 -2.56499 0.00004 0.00055 0.00034 0.00089 -2.56409 D41 2.45282 -0.00001 -0.00100 -0.00000 -0.00100 2.45182 D42 -0.07684 0.00003 -0.00003 0.00057 0.00054 -0.07630 D43 0.09784 0.00004 0.00020 0.00056 0.00076 0.09860 D44 2.67283 0.00003 -0.00026 0.00071 0.00045 2.67328 D45 -2.36385 -0.00001 0.00017 0.00020 0.00036 -2.36348 D46 0.21114 -0.00002 -0.00029 0.00035 0.00006 0.21120 D47 -2.85762 0.00005 0.00198 0.00026 0.00224 -2.85538 D48 0.29981 0.00004 0.00200 -0.00025 0.00175 0.30156 D49 -0.25820 -0.00003 0.00088 -0.00025 0.00064 -0.25757 D50 2.89923 -0.00004 0.00091 -0.00076 0.00015 2.89938 D51 2.31724 -0.00000 0.00190 0.00024 0.00214 2.31938 D52 -0.80851 -0.00001 0.00193 -0.00028 0.00165 -0.80686 D53 0.03604 -0.00000 -0.00244 -0.00040 -0.00284 0.03320 D54 3.04773 -0.00000 -0.00285 0.00015 -0.00270 3.04504 D55 -2.51959 0.00002 -0.00141 0.00010 -0.00131 -2.52090 D56 0.49210 0.00002 -0.00182 0.00065 -0.00117 0.49094 D57 1.19670 -0.00004 -0.00246 -0.00046 -0.00292 1.19379 D58 -2.07479 -0.00004 -0.00287 0.00009 -0.00277 -2.07756 D59 -0.21276 -0.00001 -0.00015 -0.00061 -0.00076 -0.21352 D60 -2.56463 0.00001 -0.00065 -0.00007 -0.00072 -2.56534 D61 2.31168 0.00003 0.00096 -0.00016 0.00081 2.31248 D62 -0.04019 0.00004 0.00046 0.00038 0.00085 -0.03934 D63 3.13370 -0.00000 -0.00055 0.00018 -0.00037 3.13333 D64 -0.20295 0.00000 -0.00056 -0.00006 -0.00062 -0.20357 D65 -0.02390 0.00001 -0.00058 0.00070 0.00013 -0.02377 D66 2.92264 0.00001 -0.00059 0.00045 -0.00013 2.92252 D67 -2.84980 0.00001 0.00090 -0.00020 0.00070 -2.84910 D68 0.46691 0.00000 0.00112 -0.00041 0.00072 0.46763 D69 0.48281 0.00002 0.00088 0.00010 0.00099 0.48380 D70 -2.48366 0.00001 0.00111 -0.00011 0.00101 -2.48266 D71 -0.25519 -0.00002 -0.00192 0.00034 -0.00158 -0.25677 D72 2.69887 -0.00001 -0.00220 0.00061 -0.00158 2.69729 D73 2.76528 0.00001 0.00190 -0.00009 0.00181 2.76710 D74 -0.24196 0.00002 0.00238 -0.00068 0.00170 -0.24027 D75 -0.08676 -0.00003 0.00007 -0.00043 -0.00036 -0.08712 D76 3.02679 -0.00003 -0.00038 0.00031 -0.00007 3.02672 D77 1.25038 0.00003 -0.00003 0.00015 0.00012 1.25050 D78 -1.91926 0.00003 -0.00048 0.00089 0.00041 -1.91884 D79 -2.68509 -0.00000 0.00055 -0.00055 0.00000 -2.68508 D80 0.42847 0.00000 0.00011 0.00019 0.00030 0.42877 D81 0.00522 0.00001 0.00036 -0.00029 0.00007 0.00530 D82 -3.13630 0.00001 0.00037 -0.00032 0.00005 -3.13625 D83 -3.14138 -0.00000 -0.00002 -0.00009 -0.00010 -3.14148 D84 0.00029 -0.00001 -0.00001 -0.00012 -0.00013 0.00016 D85 -3.12755 -0.00002 -0.00104 -0.00053 -0.00157 -3.12911 D86 0.01398 -0.00001 -0.00108 -0.00044 -0.00152 0.01246 D87 0.01397 -0.00001 -0.00105 -0.00050 -0.00154 0.01243 D88 -3.12768 -0.00001 -0.00109 -0.00041 -0.00150 -3.12918 D89 -3.14070 0.00000 -0.00009 0.00005 -0.00004 -3.14074 D90 0.00198 -0.00000 -0.00018 0.00004 -0.00014 0.00183 D91 0.00096 -0.00000 -0.00005 -0.00004 -0.00008 0.00088 D92 -3.13955 -0.00000 -0.00014 -0.00005 -0.00019 -3.13974 D93 3.14116 -0.00000 0.00010 -0.00008 0.00002 3.14118 D94 -0.00054 -0.00000 0.00004 -0.00001 0.00002 -0.00051 D95 -0.00050 0.00000 0.00005 0.00001 0.00006 -0.00043 D96 3.14099 0.00000 -0.00001 0.00007 0.00007 3.14106 D97 -0.00070 0.00000 0.00002 0.00005 0.00007 -0.00064 D98 3.14149 0.00000 -0.00004 0.00002 -0.00001 3.14148 D99 3.13982 0.00000 0.00010 0.00006 0.00017 3.13999 D100 -0.00117 0.00000 0.00005 0.00004 0.00009 -0.00108 D101 -0.00002 -0.00000 0.00001 -0.00004 -0.00003 -0.00005 D102 -3.14113 -0.00001 0.00002 -0.00014 -0.00011 -3.14125 D103 3.14097 0.00000 0.00006 -0.00001 0.00005 3.14102 D104 -0.00014 -0.00000 0.00008 -0.00011 -0.00004 -0.00018 D105 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00049 D106 -3.14138 0.00000 -0.00001 0.00000 -0.00001 -3.14138 D107 3.14159 0.00001 -0.00002 0.00011 0.00009 -3.14150 D108 -0.00027 0.00000 -0.00002 0.00010 0.00008 -0.00019 D109 -0.00022 -0.00000 -0.00003 0.00000 -0.00002 -0.00024 D110 3.14148 -0.00000 0.00003 -0.00006 -0.00003 3.14145 D111 -3.14154 0.00000 -0.00002 0.00001 -0.00001 -3.14155 D112 0.00016 -0.00000 0.00003 -0.00005 -0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000404 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.011651 0.000006 NO RMS Displacement 0.001852 0.000004 NO Predicted change in Energy=-1.401551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734862 5.274766 7.319408 2 9 0 -1.124879 7.887251 3.782581 3 9 0 3.838026 9.716106 3.960038 4 8 0 3.137682 5.675824 4.876664 5 1 0 3.369904 5.430366 3.955012 6 7 0 5.322050 7.404613 0.967841 7 7 0 4.486064 6.004719 2.514582 8 7 0 4.995148 7.111620 3.107633 9 7 0 2.018331 7.546481 8.471515 10 7 0 -0.456546 9.376373 15.433179 11 6 0 4.702230 6.230712 1.233179 12 6 0 5.484341 7.932007 2.168212 13 6 0 4.934804 7.256033 4.552875 14 6 0 3.531142 6.985027 5.058831 15 6 0 2.383713 8.044114 4.921215 16 6 0 1.045547 7.522918 4.570321 17 6 0 0.092079 8.353095 4.113275 18 6 0 0.288239 9.783084 4.202781 19 6 0 1.564535 10.220116 4.188620 20 6 0 2.593754 9.395551 4.386379 21 6 0 3.043133 7.612816 6.291943 22 6 0 2.292571 6.926482 7.363377 23 6 0 1.091213 5.481054 8.895549 24 6 0 1.334176 6.742779 9.357008 25 6 0 0.942272 7.293159 10.667695 26 6 0 0.259223 6.517435 11.611215 27 6 0 -0.102803 7.047842 12.836343 28 6 0 0.216602 8.375190 13.139934 29 6 0 0.899190 9.160233 12.206777 30 6 0 1.256036 8.619158 10.983749 31 6 0 -0.156137 8.929252 14.408558 32 1 0 4.402867 5.524567 0.471998 33 1 0 5.938010 8.884264 2.399683 34 1 0 0.836872 6.469684 4.698515 35 1 0 -0.573068 10.404598 4.441826 36 1 0 3.652005 8.416452 6.691971 37 1 0 0.580125 4.667033 9.387016 38 1 0 0.004983 5.486800 11.393468 39 1 0 -0.631664 6.438819 13.560125 40 1 0 1.146719 10.188808 12.442499 41 1 0 1.784781 9.220756 10.255545 42 1 0 5.281714 8.251564 4.810027 43 1 0 5.595156 6.516472 5.012037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245221 0.000000 3 F 5.952660 5.292128 0.000000 4 O 2.845303 4.925125 4.201733 0.000000 5 H 3.743893 5.125338 4.311233 0.981641 0.000000 6 N 7.599116 7.051141 4.061844 4.799903 4.078200 7 N 5.584648 6.052638 4.035306 2.739660 1.910637 8 N 5.634052 6.205794 2.974706 2.939585 2.487184 9 N 2.562888 5.655263 5.326537 4.204196 5.167543 10 N 9.351937 11.764378 12.255273 11.749576 12.726390 11 C 6.838222 6.572577 4.508944 4.003835 3.134329 12 C 6.903212 6.803674 3.017284 4.234723 3.731180 13 C 4.671055 6.140973 2.757959 2.414860 2.477784 14 C 3.355863 4.911349 2.959784 1.379132 1.913474 15 C 3.720433 3.692060 2.415459 2.485810 2.955977 16 C 3.617571 2.337524 3.602840 2.807602 3.187478 17 C 4.738579 1.344379 3.989160 4.126287 4.394489 18 C 5.668422 2.401593 3.558707 5.044108 5.338932 19 C 5.855538 3.583304 2.339880 4.857858 5.124025 20 C 5.130421 4.058050 1.353785 3.791122 4.063395 21 C 2.869448 4.872837 3.239362 2.400811 3.214205 22 C 1.743886 5.042236 4.664027 2.908969 3.875044 23 C 1.714952 6.069867 7.059739 4.514135 5.440948 24 C 2.543114 6.199274 6.651107 4.946161 5.920151 25 C 3.989127 7.213241 7.697319 6.400909 7.377229 26 C 4.705459 8.067196 9.032156 7.372111 8.335197 27 C 6.079258 9.149855 10.071671 8.702854 9.672330 28 C 6.767294 9.465606 9.959079 9.170655 10.147812 29 C 6.299331 8.756964 8.772369 8.419175 9.386584 30 C 4.984137 7.619794 7.563232 7.035644 8.002498 31 C 8.196780 10.720803 11.213565 10.596747 11.573755 32 H 7.353072 6.862814 5.482196 4.585265 3.634181 33 H 7.409360 7.265731 2.745288 4.926597 4.576421 34 H 3.017167 2.587837 4.482358 2.440426 2.837117 35 H 6.318401 2.660100 4.490422 6.026612 6.366082 36 H 3.733538 5.618116 3.031034 3.327298 4.060448 37 H 2.444946 6.684799 8.096860 5.282237 6.154040 38 H 4.431186 8.060047 9.372039 7.233137 8.164344 39 H 6.775103 9.896544 11.085144 9.496980 10.454077 40 H 7.123187 9.243998 8.911719 9.031767 9.981121 41 H 4.918763 7.221053 6.640376 6.582495 7.521728 42 H 5.266733 6.498677 2.225219 3.351977 3.513577 43 H 4.665583 6.967745 3.798930 2.600806 2.692336 6 7 8 9 10 6 N 0.000000 7 N 2.247439 0.000000 8 N 2.184358 1.355030 0.000000 9 N 8.199989 6.629615 6.149941 0.000000 10 N 15.701147 14.236839 13.666351 7.611720 0.000000 11 C 1.353744 1.319013 2.091741 7.831225 15.432049 12 C 1.321126 2.197946 1.339723 7.203714 14.606152 13 C 3.608948 2.433473 1.453692 4.893457 12.326537 14 C 4.485488 2.888959 2.442645 3.774949 11.368698 15 C 4.967087 3.790896 3.313339 3.603578 10.970113 16 C 5.592883 4.285808 4.231781 4.020719 11.121747 17 C 6.176243 5.232380 5.156807 4.832736 11.379293 18 C 6.439038 5.894726 5.521871 5.120323 11.262414 19 C 5.693803 5.395119 4.753986 5.069265 11.455862 20 C 4.805605 4.310708 3.552214 4.520897 11.460213 21 C 5.795073 4.351607 3.768473 2.409389 9.945857 22 C 7.092901 5.401100 5.044756 1.299067 8.870248 23 C 9.189593 7.246791 7.169339 2.303332 7.765930 24 C 9.312319 7.569539 7.252134 1.377716 6.860200 25 C 10.643404 8.982861 8.579819 2.458715 5.385750 26 C 11.819506 10.043794 9.751561 3.743142 4.826309 27 C 13.054411 11.343922 10.983668 4.878480 3.505817 28 C 13.235084 11.693825 11.183835 5.072190 2.591229 29 C 12.204818 10.805627 10.186663 4.220053 3.506338 30 C 10.877775 9.433724 8.847984 2.836026 4.827395 31 C 14.594106 13.098458 12.551909 6.472159 1.157588 32 H 2.150658 2.099910 3.133067 8.588739 16.195285 33 H 2.149174 3.226938 2.128955 7.349877 14.525995 34 H 5.908370 4.278126 4.498249 4.097666 11.196195 35 H 7.471339 6.976247 6.605210 5.578761 11.039957 36 H 6.048019 4.895170 4.044020 2.567590 9.706202 37 H 10.043042 8.017238 8.055996 3.346311 7.733606 38 H 11.859296 9.959063 9.807999 4.102884 5.626815 39 H 13.962274 12.181281 11.889839 5.843230 3.488297 40 H 12.524094 11.279245 10.555530 4.848744 3.489223 41 H 10.103074 8.806948 8.114651 2.457744 5.644081 42 H 3.934634 3.309144 2.068752 4.955130 12.126178 43 H 4.149567 2.780154 2.083498 5.081593 12.385569 11 12 13 14 15 11 C 0.000000 12 C 2.092938 0.000000 13 C 3.482206 2.538809 0.000000 14 C 4.071370 3.614891 1.516478 0.000000 15 C 4.718639 4.147950 2.695332 1.567545 0.000000 16 C 5.116409 5.063632 3.898443 2.589624 1.478331 17 C 5.835491 5.747789 4.984856 3.820058 2.449454 18 C 6.396967 5.879237 5.300860 4.367879 2.816234 19 C 5.873253 4.968135 4.503020 3.884664 2.437772 20 C 4.940096 3.926540 3.175811 2.672362 1.468519 21 C 5.500355 4.802763 2.594238 1.467255 1.581059 22 C 6.623435 6.179662 3.871554 2.616948 2.687297 23 C 8.503726 8.400227 6.064864 4.789112 4.902567 24 C 8.809234 8.385519 6.025583 4.833184 4.740386 25 C 10.211571 9.658143 7.302926 6.185188 5.971911 26 C 11.292748 10.884539 8.498633 7.338790 7.183336 27 C 12.585287 12.075055 9.697251 8.584823 8.356110 28 C 12.903118 12.178841 9.861619 8.844374 8.506075 29 C 11.977690 11.104276 8.859705 7.921605 7.518573 30 C 10.613884 9.801246 7.533099 6.553712 6.193274 31 C 14.299527 13.514273 11.218371 10.236866 9.861237 32 H 1.080582 3.137276 4.464806 4.892023 5.497330 33 H 3.151067 1.079902 2.879894 4.058471 4.438130 34 H 5.196792 5.489972 4.175237 2.766676 2.218365 35 H 7.452886 6.926416 6.345270 5.377611 3.813693 36 H 5.973177 4.904747 2.750978 2.175025 2.209701 37 H 9.269406 9.317860 7.002505 5.728418 5.882260 38 H 11.218244 11.004897 8.615511 7.403114 7.354473 39 H 13.433069 13.015791 10.619980 9.481524 9.289793 40 H 12.407943 11.378449 9.230219 8.394537 7.918307 41 H 9.942583 8.986244 6.804648 5.920650 5.495296 42 H 4.148914 2.668775 1.085152 2.174976 2.907543 43 H 3.893423 3.178579 1.092632 2.117047 3.557429 16 17 18 19 20 16 C 0.000000 17 C 1.344316 0.000000 18 C 2.411835 1.446153 0.000000 19 C 2.773071 2.378985 1.349121 0.000000 20 C 2.436706 2.723909 2.345057 1.333532 0.000000 21 C 2.638639 3.742103 4.082169 3.661726 2.647878 22 C 3.116403 4.176189 4.708173 4.632186 3.879373 23 C 4.783189 5.667189 6.416720 6.696113 6.157397 24 C 4.858426 5.624292 6.074825 6.233552 5.773291 25 C 6.102576 6.693782 6.958635 7.136715 6.826593 26 C 7.155662 7.721185 8.096308 8.396940 8.119843 27 C 8.358919 8.822334 9.064925 9.360900 9.175241 28 C 8.651693 9.027545 9.047652 9.238327 9.127798 29 C 7.811382 8.173596 8.051407 8.115225 8.005345 30 C 6.509847 6.973449 6.947869 6.987991 6.776250 31 C 10.010631 10.314380 10.251068 10.443859 10.403048 32 H 5.662266 6.312081 6.998848 6.627035 5.794807 33 H 5.522783 6.115019 5.998246 4.910406 3.923318 34 H 1.081333 2.108189 3.394903 3.854248 3.427063 35 H 3.307644 2.181520 1.088703 2.160438 3.324156 36 H 3.477561 4.396222 4.402121 3.725252 2.719243 37 H 5.619008 6.452719 7.289408 7.670014 7.170771 38 H 7.196102 7.824605 8.381185 8.760497 8.430858 39 H 9.208957 9.665984 9.979490 10.341499 10.163819 40 H 8.311943 8.594073 8.294249 8.264507 8.223396 41 H 5.979205 6.430051 6.260336 6.152626 5.927234 42 H 4.305055 5.237183 5.258240 4.251913 2.951832 43 H 4.680490 5.870674 6.284029 5.535423 4.205824 21 22 23 24 25 21 C 0.000000 22 C 1.477285 0.000000 23 C 3.890137 2.424886 0.000000 24 C 3.615539 2.219647 1.365257 0.000000 25 C 4.864463 3.588353 2.538978 1.474587 0.000000 26 C 6.102841 4.727150 3.023431 2.507539 1.399476 27 C 7.283219 5.975441 4.405718 3.776737 2.419793 28 C 7.447514 6.306901 5.211120 4.268988 2.794522 29 C 6.478908 5.512683 4.953530 3.762244 2.420040 30 C 5.120496 4.128758 3.772988 2.484590 1.398789 31 C 8.823139 7.722812 6.621119 5.702618 4.228162 32 H 6.330989 7.342331 9.051252 9.478624 10.911273 33 H 5.014636 6.462229 8.790311 8.613107 9.790252 34 H 2.951839 3.070703 4.319395 4.692915 6.026635 35 H 4.928884 5.370720 6.844469 6.419152 7.123114 36 H 1.084702 2.125761 4.475486 3.908444 4.940731 37 H 4.931888 3.483201 1.079528 2.208668 2.944118 38 H 6.306810 4.852563 2.723881 2.737043 2.160599 39 H 8.228540 6.869399 5.063980 4.650066 3.401959 40 H 6.932638 6.144366 5.894649 4.629310 3.402427 41 H 4.458594 3.726416 4.039306 2.674094 2.143669 42 H 2.759586 4.148544 6.475146 6.207619 7.352658 43 H 3.058259 4.074798 6.036494 6.089823 7.364716 26 27 28 29 30 26 C 0.000000 27 C 1.383232 0.000000 28 C 2.406253 1.398586 0.000000 29 C 2.783636 2.421268 1.397497 0.000000 30 C 2.409272 2.783449 2.406050 1.384161 0.000000 31 C 3.716788 2.452429 1.433641 2.452531 3.717488 32 H 11.926346 13.247583 13.642854 12.774931 11.400699 33 H 11.077131 12.197858 12.179764 11.029277 9.781479 34 H 6.936958 8.212277 8.676015 7.976023 6.655832 35 H 8.197737 9.053003 8.966557 8.000653 7.023544 36 H 6.270263 7.329733 7.306156 6.208404 4.919462 37 H 2.911019 4.246469 5.288381 5.314292 4.315751 38 H 1.083633 2.128463 3.381970 3.867193 3.397744 39 H 2.144321 1.083726 2.155377 3.403110 3.867171 40 H 3.867514 3.403247 2.154238 1.083884 2.145625 41 H 3.387198 3.865882 3.390260 2.143651 1.082484 42 H 8.630688 9.739801 9.749769 8.645468 7.379434 43 H 8.486538 9.693754 9.922015 8.989208 7.675323 31 32 33 34 35 31 C 0.000000 32 H 15.053376 0.000000 33 H 13.466764 4.166558 0.000000 34 H 10.065808 5.610081 6.093967 0.000000 35 H 10.083959 8.020859 6.991131 4.187764 0.000000 36 H 8.620361 6.900353 4.885530 3.960903 5.183350 37 H 6.627555 9.737878 9.762929 5.029663 7.661880 38 H 4.578995 11.773756 11.297422 6.817661 8.534881 39 H 2.673615 14.052809 13.179389 8.982521 9.943551 40 H 2.673818 13.253323 11.203413 8.596347 8.186269 41 H 4.593436 10.781187 8.892531 6.272759 6.384376 42 H 11.052660 5.198787 2.576973 4.790005 6.248968 43 H 11.278009 4.797644 3.542369 4.768831 7.313662 36 37 38 39 40 36 H 0.000000 37 H 5.545976 0.000000 38 H 6.632322 2.242467 0.000000 39 H 8.332610 4.692814 2.450727 0.000000 40 H 6.518150 6.336167 4.951051 4.298157 0.000000 41 H 4.102741 4.789773 4.290101 4.949609 2.475281 42 H 2.494966 7.476806 8.878598 10.715330 8.894141 43 H 3.194987 6.907344 8.545930 10.575875 9.406722 41 42 43 41 H 0.000000 42 H 6.543817 0.000000 43 H 7.023282 1.774711 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204571 0.0637914 0.0616374 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5575633986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000797 -0.000371 0.000200 Rot= 1.000000 0.000006 0.000001 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2001 761. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980178 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005122 -0.000011491 0.000021009 2 9 -0.000192297 -0.000115001 -0.000041579 3 9 -0.000168161 -0.000036489 0.000059748 4 8 -0.000029410 0.000032648 -0.000120885 5 1 0.000008849 -0.000018795 0.000089740 6 7 -0.000028275 0.000019307 -0.000250404 7 7 -0.000064584 0.000061573 0.000056467 8 7 0.000160351 -0.000080109 -0.000187775 9 7 -0.000019326 0.000008274 0.000061405 10 7 0.000009880 -0.000035421 -0.000103249 11 6 0.000051513 -0.000060382 0.000100910 12 6 -0.000116354 0.000016387 0.000342408 13 6 -0.000185131 0.000026538 0.000035307 14 6 0.000235497 -0.000025892 -0.000059722 15 6 -0.000116693 0.000031522 0.000171673 16 6 -0.000051798 0.000033726 -0.000031716 17 6 0.000296765 0.000133515 0.000065050 18 6 -0.000071034 -0.000063458 -0.000013749 19 6 -0.000034451 0.000070842 -0.000002989 20 6 0.000246338 0.000004236 -0.000089306 21 6 -0.000075615 -0.000027726 -0.000071038 22 6 0.000010605 -0.000073134 -0.000023596 23 6 0.000001682 0.000075104 -0.000002832 24 6 0.000018137 0.000017244 -0.000008956 25 6 0.000024641 0.000074473 0.000010195 26 6 0.000025677 0.000009417 -0.000069897 27 6 -0.000012278 0.000068773 0.000072934 28 6 -0.000027050 -0.000046983 -0.000018102 29 6 -0.000021880 0.000069336 0.000089982 30 6 -0.000014775 -0.000176370 -0.000074708 31 6 0.000006127 0.000037299 0.000110269 32 1 0.000002980 0.000007194 -0.000016071 33 1 0.000027579 -0.000003759 -0.000012269 34 1 -0.000009011 -0.000011147 -0.000014213 35 1 0.000034924 0.000019707 -0.000002865 36 1 0.000007792 0.000031453 -0.000018071 37 1 0.000006937 -0.000030719 -0.000030152 38 1 -0.000007101 -0.000004903 -0.000001166 39 1 0.000004044 0.000003420 -0.000008890 40 1 -0.000003673 -0.000021524 -0.000006816 41 1 0.000008336 0.000019756 -0.000006636 42 1 0.000013429 -0.000008143 -0.000001247 43 1 0.000041692 -0.000020296 0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342408 RMS 0.000082562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225213 RMS 0.000036365 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= -1.47D-06 DEPred=-1.40D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.0454D-01 3.9257D-02 Trust test= 1.05D+00 RLast= 1.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00171 0.00524 0.01064 0.01098 0.01153 Eigenvalues --- 0.01446 0.01521 0.01675 0.01706 0.01766 Eigenvalues --- 0.01803 0.01846 0.01945 0.02046 0.02113 Eigenvalues --- 0.02115 0.02133 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02231 0.02235 0.02240 0.02302 Eigenvalues --- 0.02392 0.02402 0.02473 0.02498 0.02536 Eigenvalues --- 0.02557 0.02621 0.02857 0.02912 0.03341 Eigenvalues --- 0.04105 0.04677 0.05541 0.05750 0.06498 Eigenvalues --- 0.08524 0.09128 0.09276 0.10996 0.12907 Eigenvalues --- 0.13022 0.15786 0.15868 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16043 0.16218 Eigenvalues --- 0.16653 0.17703 0.17865 0.20333 0.20988 Eigenvalues --- 0.22021 0.22883 0.23030 0.23253 0.23345 Eigenvalues --- 0.23900 0.24129 0.24245 0.24646 0.24709 Eigenvalues --- 0.24988 0.25000 0.25159 0.25938 0.26874 Eigenvalues --- 0.29651 0.30383 0.30583 0.31309 0.32178 Eigenvalues --- 0.33235 0.33289 0.34559 0.34621 0.34995 Eigenvalues --- 0.35210 0.35256 0.35377 0.35417 0.35447 Eigenvalues --- 0.35475 0.35502 0.35706 0.35804 0.35888 Eigenvalues --- 0.35951 0.36045 0.36140 0.40356 0.42129 Eigenvalues --- 0.42733 0.42852 0.43129 0.46005 0.46441 Eigenvalues --- 0.47087 0.47764 0.48206 0.49028 0.49593 Eigenvalues --- 0.50281 0.51515 0.51882 0.52586 0.54176 Eigenvalues --- 0.55175 0.55843 0.57316 0.58709 0.60613 Eigenvalues --- 0.62956 0.64969 1.51124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.02332128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18237 0.18024 -0.16589 -0.38105 0.07819 RFO-DIIS coefs: 0.04717 0.03837 0.05655 0.00717 -0.04311 Iteration 1 RMS(Cart)= 0.00157397 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00003 0.00021 -0.00018 0.00003 3.29549 R2 3.24079 -0.00001 -0.00013 0.00005 -0.00008 3.24071 R3 2.54051 0.00023 0.00001 0.00022 0.00023 2.54074 R4 2.55828 -0.00018 0.00004 -0.00017 -0.00013 2.55815 R5 1.85503 -0.00008 -0.00035 0.00012 -0.00023 1.85480 R6 2.60618 -0.00000 0.00022 -0.00018 0.00004 2.60622 R7 2.55821 0.00005 0.00026 -0.00008 0.00018 2.55838 R8 2.49657 0.00018 0.00011 0.00016 0.00027 2.49683 R9 2.56063 -0.00007 -0.00011 0.00005 -0.00005 2.56058 R10 2.49257 -0.00001 -0.00010 0.00004 -0.00006 2.49251 R11 2.53171 -0.00015 -0.00009 -0.00014 -0.00023 2.53148 R12 2.74708 -0.00003 0.00002 -0.00003 -0.00002 2.74706 R13 2.45488 0.00005 0.00008 -0.00003 0.00005 2.45493 R14 2.60351 -0.00005 0.00013 -0.00011 0.00002 2.60353 R15 2.18752 -0.00011 0.00078 -0.00058 0.00020 2.18772 R16 2.04200 0.00001 -0.00007 0.00007 0.00001 2.04201 R17 2.04072 0.00001 -0.00006 0.00006 -0.00001 2.04071 R18 2.86573 -0.00012 0.00006 -0.00022 -0.00017 2.86556 R19 2.05064 -0.00000 -0.00004 -0.00000 -0.00004 2.05060 R20 2.06478 0.00004 -0.00020 0.00021 0.00001 2.06479 R21 2.96223 0.00006 0.00020 0.00034 0.00054 2.96277 R22 2.77271 0.00000 -0.00010 -0.00000 -0.00010 2.77261 R23 2.79364 -0.00001 -0.00030 0.00009 -0.00021 2.79343 R24 2.77510 0.00003 -0.00018 0.00023 0.00006 2.77516 R25 2.98777 -0.00003 -0.00033 -0.00007 -0.00040 2.98736 R26 2.54039 -0.00006 0.00003 -0.00007 -0.00004 2.54035 R27 2.04342 0.00001 -0.00002 0.00005 0.00002 2.04345 R28 2.73283 -0.00003 0.00007 -0.00015 -0.00009 2.73274 R29 2.54947 0.00002 0.00016 -0.00005 0.00010 2.54957 R30 2.05735 -0.00002 -0.00005 0.00001 -0.00004 2.05731 R31 2.52001 0.00007 -0.00006 0.00009 0.00003 2.52004 R32 2.79166 0.00000 0.00008 -0.00005 0.00003 2.79169 R33 2.04979 0.00002 -0.00007 0.00009 0.00002 2.04981 R34 2.57996 -0.00001 0.00001 -0.00003 -0.00002 2.57994 R35 2.04001 0.00001 -0.00010 0.00009 -0.00001 2.04000 R36 2.78657 -0.00000 0.00006 -0.00006 -0.00000 2.78656 R37 2.64463 -0.00002 0.00012 -0.00012 -0.00000 2.64463 R38 2.64333 -0.00010 0.00013 -0.00023 -0.00010 2.64322 R39 2.61393 0.00007 0.00001 0.00009 0.00010 2.61403 R40 2.04777 0.00001 -0.00015 0.00012 -0.00003 2.04774 R41 2.64294 -0.00005 0.00006 -0.00011 -0.00005 2.64289 R42 2.04795 -0.00001 -0.00008 0.00003 -0.00004 2.04790 R43 2.64089 -0.00001 0.00007 -0.00006 0.00001 2.64090 R44 2.70919 0.00000 -0.00014 0.00010 -0.00004 2.70915 R45 2.61568 0.00009 -0.00005 0.00015 0.00010 2.61578 R46 2.04824 -0.00002 -0.00007 0.00001 -0.00006 2.04818 R47 2.04560 0.00002 -0.00007 0.00008 0.00002 2.04561 A1 1.55372 -0.00002 0.00000 -0.00001 -0.00001 1.55371 A2 1.86910 0.00005 0.00023 -0.00007 0.00017 1.86926 A3 1.79705 -0.00009 -0.00030 0.00021 -0.00008 1.79696 A4 1.79636 -0.00002 -0.00017 0.00021 0.00004 1.79640 A5 1.90764 0.00008 0.00017 -0.00005 0.00011 1.90776 A6 2.09518 -0.00002 -0.00038 0.00026 -0.00012 2.09506 A7 2.28030 -0.00006 0.00022 -0.00022 -0.00000 2.28029 A8 1.95484 -0.00000 -0.00011 0.00009 -0.00003 1.95482 A9 1.99767 0.00003 0.00024 -0.00027 -0.00004 1.99763 A10 2.15970 -0.00003 -0.00002 -0.00001 -0.00003 2.15967 A11 2.12582 0.00000 -0.00021 0.00028 0.00007 2.12589 A12 1.92603 -0.00000 0.00007 -0.00009 -0.00003 1.92600 A13 2.21227 -0.00002 0.00024 -0.00016 0.00008 2.21235 A14 2.14489 0.00002 -0.00031 0.00025 -0.00005 2.14484 A15 1.93090 -0.00004 -0.00014 0.00013 -0.00001 1.93088 A16 1.88963 0.00001 0.00028 -0.00016 0.00011 1.88975 A17 1.90230 -0.00000 0.00002 -0.00015 -0.00013 1.90216 A18 1.96145 0.00001 0.00032 -0.00022 0.00010 1.96154 A19 1.87364 0.00004 -0.00037 0.00041 0.00003 1.87368 A20 1.90516 -0.00001 -0.00011 -0.00000 -0.00011 1.90505 A21 1.97105 -0.00000 -0.00006 0.00006 0.00000 1.97105 A22 2.00528 -0.00000 -0.00020 -0.00001 -0.00020 2.00508 A23 2.00677 0.00001 0.00014 -0.00016 -0.00002 2.00675 A24 2.12646 0.00001 -0.00012 0.00030 0.00018 2.12663 A25 2.10806 0.00001 0.00039 -0.00018 0.00021 2.10828 A26 2.03222 0.00003 -0.00002 -0.00022 -0.00024 2.03198 A27 2.15202 -0.00002 -0.00069 0.00026 -0.00043 2.15158 A28 1.94708 -0.00001 0.00005 -0.00001 0.00004 1.94712 A29 2.07961 0.00003 0.00037 0.00008 0.00045 2.08006 A30 2.10266 -0.00000 0.00028 -0.00007 0.00021 2.10287 A31 2.10017 0.00000 0.00027 -0.00013 0.00014 2.10030 A32 2.08282 0.00001 -0.00015 0.00015 0.00000 2.08282 A33 2.10010 -0.00001 -0.00012 -0.00002 -0.00013 2.09997 A34 2.10793 -0.00008 -0.00005 -0.00015 -0.00020 2.10773 A35 2.07219 0.00003 0.00026 -0.00004 0.00023 2.07242 A36 2.08679 0.00005 -0.00026 0.00022 -0.00005 2.08674 A37 2.03531 -0.00001 -0.00013 0.00011 -0.00002 2.03529 A38 2.06096 0.00004 0.00005 0.00012 0.00017 2.06113 A39 2.17220 -0.00003 0.00006 -0.00021 -0.00015 2.17206 A40 2.12737 -0.00002 -0.00000 -0.00007 -0.00007 2.12730 A41 2.05337 0.00001 -0.00040 0.00028 -0.00012 2.05325 A42 2.11326 -0.00001 0.00020 -0.00019 0.00000 2.11327 A43 2.10907 -0.00000 0.00020 -0.00004 0.00016 2.10923 A44 2.18920 0.00001 0.00010 -0.00003 0.00007 2.18926 A45 2.02666 -0.00003 -0.00031 0.00006 -0.00025 2.02641 A46 2.14554 0.00000 0.00001 0.00013 0.00014 2.14569 A47 1.93023 -0.00002 -0.00008 -0.00018 -0.00026 1.92997 A48 1.94113 0.00001 0.00011 -0.00006 0.00005 1.94118 A49 1.98891 0.00001 0.00000 -0.00000 -0.00000 1.98890 A50 2.19473 0.00003 -0.00009 0.00009 0.00000 2.19473 A51 2.09925 -0.00004 0.00009 -0.00008 0.00001 2.09926 A52 1.93373 0.00003 0.00003 0.00002 0.00005 1.93378 A53 2.10064 -0.00006 -0.00006 -0.00013 -0.00019 2.10044 A54 2.24881 0.00003 0.00003 0.00011 0.00014 2.24895 A55 1.99353 -0.00002 0.00007 -0.00008 -0.00001 1.99351 A56 2.07777 -0.00000 0.00004 -0.00003 0.00001 2.07778 A57 2.21189 0.00002 -0.00011 0.00011 0.00000 2.21190 A58 2.12009 0.00002 -0.00010 0.00011 0.00001 2.12010 A59 2.08868 -0.00000 0.00004 -0.00002 0.00001 2.08869 A60 2.07442 -0.00002 0.00006 -0.00008 -0.00002 2.07440 A61 2.10869 0.00001 -0.00004 0.00005 0.00001 2.10870 A62 2.10160 -0.00000 0.00014 -0.00010 0.00004 2.10164 A63 2.07290 -0.00001 -0.00010 0.00005 -0.00005 2.07285 A64 2.09025 0.00000 -0.00016 0.00011 -0.00004 2.09021 A65 2.09874 -0.00000 -0.00010 0.00005 -0.00005 2.09869 A66 2.09419 0.00000 0.00026 -0.00016 0.00009 2.09428 A67 2.09409 -0.00001 0.00031 -0.00023 0.00008 2.09417 A68 2.09381 0.00002 -0.00015 0.00014 -0.00001 2.09380 A69 2.09528 -0.00000 -0.00016 0.00009 -0.00006 2.09522 A70 2.09017 -0.00001 -0.00024 0.00014 -0.00010 2.09007 A71 2.09372 0.00001 0.00026 -0.00015 0.00011 2.09382 A72 2.09930 0.00000 -0.00002 0.00002 -0.00000 2.09930 A73 2.10875 0.00002 0.00006 0.00001 0.00008 2.10883 A74 2.07648 -0.00000 0.00012 -0.00007 0.00005 2.07653 A75 2.09796 -0.00002 -0.00018 0.00005 -0.00013 2.09783 A76 3.14154 0.00000 0.00070 -0.00035 0.00035 3.14189 A77 3.14231 -0.00004 -0.00009 -0.00028 -0.00037 3.14194 D1 0.00890 0.00001 0.00057 -0.00034 0.00023 0.00913 D2 3.12427 0.00001 0.00037 -0.00001 0.00036 3.12463 D3 -0.00765 -0.00001 -0.00052 0.00030 -0.00022 -0.00786 D4 3.13862 -0.00000 -0.00015 0.00025 0.00009 3.13871 D5 -0.81768 0.00003 0.00165 -0.00021 0.00145 -0.81623 D6 1.72826 0.00004 0.00107 0.00041 0.00147 1.72974 D7 2.95028 0.00001 0.00086 0.00023 0.00109 2.95137 D8 -0.00849 0.00003 0.00014 0.00043 0.00057 -0.00793 D9 3.13409 -0.00001 -0.00017 0.00004 -0.00013 3.13396 D10 0.00733 -0.00001 0.00006 -0.00012 -0.00006 0.00727 D11 -3.13153 -0.00002 -0.00063 0.00018 -0.00045 -3.13198 D12 -0.00108 0.00003 0.00030 0.00044 0.00074 -0.00034 D13 3.12934 0.00000 0.00022 -0.00048 -0.00025 3.12909 D14 0.00605 -0.00004 -0.00027 -0.00054 -0.00082 0.00523 D15 -3.13652 -0.00000 0.00003 -0.00016 -0.00013 -3.13665 D16 -0.00417 -0.00001 -0.00024 -0.00020 -0.00044 -0.00461 D17 3.13481 -0.00001 0.00043 -0.00049 -0.00006 3.13475 D18 -3.13302 0.00002 -0.00015 0.00083 0.00069 -3.13233 D19 0.00596 0.00003 0.00052 0.00055 0.00107 0.00703 D20 -0.86717 -0.00000 -0.00181 0.00005 -0.00176 -0.86893 D21 -3.02365 0.00001 -0.00230 0.00035 -0.00196 -3.02561 D22 1.18910 0.00002 -0.00234 0.00053 -0.00181 1.18729 D23 2.26053 -0.00004 -0.00191 -0.00109 -0.00300 2.25753 D24 0.10404 -0.00003 -0.00240 -0.00079 -0.00319 0.10086 D25 -1.96639 -0.00002 -0.00244 -0.00060 -0.00304 -1.96943 D26 -0.00753 -0.00001 -0.00045 0.00028 -0.00017 -0.00770 D27 -3.12448 -0.00001 -0.00026 -0.00004 -0.00029 -3.12477 D28 0.00143 -0.00000 0.00004 -0.00004 0.00000 0.00143 D29 -3.14021 0.00000 0.00015 -0.00010 0.00004 -3.14017 D30 1.15126 -0.00000 -0.00043 0.00038 -0.00005 1.15121 D31 -1.34803 -0.00001 0.00023 -0.00016 0.00007 -1.34796 D32 -2.65719 0.00002 0.00030 -0.00007 0.00023 -2.65696 D33 -3.01745 -0.00001 0.00004 0.00011 0.00015 -3.01729 D34 0.76645 -0.00002 0.00070 -0.00043 0.00027 0.76672 D35 -0.54271 0.00001 0.00077 -0.00034 0.00043 -0.54227 D36 -0.92247 0.00000 -0.00015 0.00024 0.00010 -0.92237 D37 2.86143 -0.00001 0.00051 -0.00029 0.00022 2.86164 D38 1.55227 0.00002 0.00058 -0.00021 0.00038 1.55265 D39 -0.03597 -0.00002 -0.00027 -0.00043 -0.00070 -0.03667 D40 -2.56409 0.00001 0.00090 -0.00046 0.00044 -2.56365 D41 2.45182 -0.00001 -0.00090 0.00014 -0.00075 2.45107 D42 -0.07630 0.00002 0.00028 0.00011 0.00039 -0.07591 D43 0.09860 0.00003 0.00042 0.00025 0.00067 0.09927 D44 2.67328 0.00002 0.00023 0.00016 0.00039 2.67367 D45 -2.36348 0.00001 -0.00026 0.00063 0.00038 -2.36311 D46 0.21120 -0.00000 -0.00045 0.00054 0.00009 0.21129 D47 -2.85538 0.00002 0.00188 -0.00007 0.00181 -2.85358 D48 0.30156 0.00001 0.00156 -0.00024 0.00132 0.30289 D49 -0.25757 -0.00001 0.00058 0.00006 0.00064 -0.25693 D50 2.89938 -0.00002 0.00027 -0.00011 0.00016 2.89954 D51 2.31938 0.00000 0.00180 0.00004 0.00185 2.32123 D52 -0.80686 -0.00000 0.00149 -0.00012 0.00136 -0.80549 D53 0.03320 -0.00000 -0.00225 -0.00015 -0.00239 0.03080 D54 3.04504 -0.00001 -0.00226 0.00019 -0.00206 3.04298 D55 -2.52090 0.00001 -0.00112 -0.00010 -0.00122 -2.52212 D56 0.49094 0.00000 -0.00113 0.00024 -0.00088 0.49006 D57 1.19379 -0.00002 -0.00238 -0.00015 -0.00253 1.19126 D58 -2.07756 -0.00002 -0.00239 0.00020 -0.00219 -2.07975 D59 -0.21352 -0.00001 -0.00044 -0.00035 -0.00079 -0.21430 D60 -2.56534 -0.00000 -0.00052 -0.00018 -0.00070 -2.56605 D61 2.31248 0.00000 0.00082 -0.00034 0.00048 2.31297 D62 -0.03934 0.00001 0.00073 -0.00017 0.00057 -0.03878 D63 3.13333 0.00000 -0.00017 -0.00012 -0.00030 3.13304 D64 -0.20357 0.00000 -0.00044 0.00004 -0.00040 -0.20397 D65 -0.02377 0.00001 0.00015 0.00005 0.00019 -0.02358 D66 2.92252 0.00001 -0.00012 0.00021 0.00009 2.92260 D67 -2.84910 -0.00001 0.00044 -0.00025 0.00018 -2.84892 D68 0.46763 -0.00000 0.00055 -0.00038 0.00017 0.46779 D69 0.48380 0.00000 0.00073 -0.00039 0.00033 0.48413 D70 -2.48266 0.00001 0.00084 -0.00052 0.00032 -2.48234 D71 -0.25677 0.00001 -0.00135 0.00077 -0.00058 -0.25735 D72 2.69729 0.00001 -0.00147 0.00095 -0.00053 2.69676 D73 2.76710 -0.00000 0.00152 -0.00028 0.00124 2.76833 D74 -0.24027 -0.00000 0.00157 -0.00067 0.00090 -0.23937 D75 -0.08712 -0.00003 0.00006 -0.00024 -0.00018 -0.08731 D76 3.02672 -0.00003 -0.00016 0.00011 -0.00005 3.02667 D77 1.25050 0.00003 0.00035 0.00002 0.00037 1.25087 D78 -1.91884 0.00003 0.00013 0.00037 0.00051 -1.91833 D79 -2.68508 -0.00000 0.00036 -0.00019 0.00017 -2.68491 D80 0.42877 -0.00000 0.00015 0.00016 0.00031 0.42907 D81 0.00530 0.00001 0.00039 -0.00022 0.00017 0.00547 D82 -3.13625 0.00001 0.00027 -0.00015 0.00013 -3.13612 D83 -3.14148 -0.00000 -0.00001 -0.00016 -0.00017 3.14153 D84 0.00016 -0.00001 -0.00013 -0.00009 -0.00022 -0.00006 D85 -3.12911 -0.00001 -0.00123 -0.00036 -0.00159 -3.13071 D86 0.01246 -0.00001 -0.00125 -0.00029 -0.00154 0.01092 D87 0.01243 -0.00001 -0.00111 -0.00044 -0.00154 0.01088 D88 -3.12918 -0.00001 -0.00113 -0.00036 -0.00149 -3.13067 D89 -3.14074 0.00000 -0.00004 0.00002 -0.00002 -3.14076 D90 0.00183 -0.00000 -0.00013 0.00001 -0.00012 0.00171 D91 0.00088 -0.00000 -0.00003 -0.00005 -0.00008 0.00080 D92 -3.13974 -0.00000 -0.00012 -0.00006 -0.00018 -3.13991 D93 3.14118 -0.00000 0.00004 -0.00004 -0.00001 3.14117 D94 -0.00051 -0.00000 0.00000 0.00001 0.00002 -0.00050 D95 -0.00043 0.00000 0.00002 0.00003 0.00005 -0.00039 D96 3.14106 0.00000 -0.00001 0.00008 0.00007 3.14113 D97 -0.00064 0.00000 0.00002 0.00003 0.00005 -0.00059 D98 3.14148 0.00000 -0.00003 0.00003 0.00001 3.14148 D99 3.13999 0.00000 0.00010 0.00004 0.00015 3.14014 D100 -0.00108 0.00000 0.00006 0.00004 0.00010 -0.00098 D101 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D102 -3.14125 0.00000 -0.00003 0.00000 -0.00003 -3.14128 D103 3.14102 0.00000 0.00004 0.00001 0.00005 3.14107 D104 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14138 -0.00000 0.00002 -0.00003 -0.00001 -3.14140 D107 -3.14150 -0.00000 0.00003 -0.00002 0.00000 -3.14150 D108 -0.00019 -0.00000 0.00005 -0.00002 0.00003 -0.00016 D109 -0.00024 0.00000 -0.00000 0.00001 0.00001 -0.00023 D110 3.14145 0.00000 0.00003 -0.00004 -0.00001 3.14144 D111 -3.14155 -0.00000 -0.00002 0.00001 -0.00002 -3.14157 D112 0.00014 -0.00000 0.00001 -0.00004 -0.00004 0.00010 Item Value Threshold Converged? Maximum Force 0.000225 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.009131 0.000006 NO RMS Displacement 0.001574 0.000004 NO Predicted change in Energy=-7.710772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735516 5.274497 7.320018 2 9 0 -1.123858 7.886073 3.779785 3 9 0 3.838842 9.716350 3.962544 4 8 0 3.137506 5.675964 4.876693 5 1 0 3.370665 5.430135 3.955509 6 7 0 5.319098 7.406041 0.967725 7 7 0 4.487309 6.004097 2.514909 8 7 0 4.994850 7.111788 3.107742 9 7 0 2.018654 7.546386 8.471931 10 7 0 -0.456637 9.376856 15.433315 11 6 0 4.702295 6.230526 1.233417 12 6 0 5.481243 7.933534 2.168229 13 6 0 4.934765 7.255952 4.553011 14 6 0 3.531221 6.985078 5.059100 15 6 0 2.383521 8.044346 4.921868 16 6 0 1.045745 7.522975 4.570216 17 6 0 0.092696 8.352641 4.111436 18 6 0 0.288559 9.782671 4.200155 19 6 0 1.564860 10.219880 4.186806 20 6 0 2.593935 9.395615 4.386667 21 6 0 3.043140 7.612771 6.292167 22 6 0 2.292923 6.926334 7.363798 23 6 0 1.091647 5.480931 8.896006 24 6 0 1.334531 6.742664 9.357447 25 6 0 0.942539 7.293056 10.668100 26 6 0 0.257866 6.517884 11.610896 27 6 0 -0.104214 7.048307 12.836060 28 6 0 0.216759 8.375102 13.140299 29 6 0 0.900918 9.159658 12.207875 30 6 0 1.257792 8.618480 10.984842 31 6 0 -0.156025 8.929199 14.408868 32 1 0 4.403800 5.523903 0.472332 33 1 0 5.933178 8.886617 2.399676 34 1 0 0.836983 6.469795 4.698808 35 1 0 -0.572928 10.404357 4.438015 36 1 0 3.652095 8.416452 6.692012 37 1 0 0.580753 4.666758 9.387411 38 1 0 0.002273 5.487718 11.392597 39 1 0 -0.634322 6.439676 13.559224 40 1 0 1.149661 10.187799 12.444061 41 1 0 1.787739 9.219734 10.257216 42 1 0 5.282023 8.251272 4.810413 43 1 0 5.595085 6.516124 5.011804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246865 0.000000 3 F 5.952031 5.292609 0.000000 4 O 2.845450 4.924125 4.201460 0.000000 5 H 3.744042 5.124768 4.311714 0.981517 0.000000 6 N 7.598497 7.046261 4.061727 4.799224 4.077677 7 N 5.585136 6.052019 4.036952 2.740012 1.910930 8 N 5.634017 6.204010 2.975027 2.939473 2.486893 9 N 2.562919 5.657473 5.325073 4.204288 5.167642 10 N 9.352031 11.767428 12.253366 11.749754 12.726542 11 C 6.838309 6.570303 4.510506 4.003694 3.134270 12 C 6.902309 6.799024 3.015872 4.233852 3.730404 13 C 4.670940 6.140182 2.757401 2.414802 2.477301 14 C 3.355948 4.911028 2.959209 1.379153 1.913514 15 C 3.720631 3.692033 2.415339 2.485914 2.956756 16 C 3.618404 2.337476 3.602992 2.807284 3.187962 17 C 4.740129 1.344501 3.989421 4.125662 4.394364 18 C 5.670173 2.401815 3.558844 5.043734 5.338895 19 C 5.856872 3.583507 2.339835 4.857606 5.124069 20 C 5.130793 4.058202 1.353716 3.790963 4.063771 21 C 2.869474 4.873461 3.238106 2.400769 3.214210 22 C 1.743899 5.043871 4.662894 2.909026 3.875122 23 C 1.714911 6.071975 7.058676 4.514249 5.441049 24 C 2.543113 6.201723 6.649765 4.946284 5.920263 25 C 3.989116 7.215992 7.695805 6.401036 7.377341 26 C 4.705432 8.068915 9.030552 7.372288 8.335326 27 C 6.079288 9.151920 10.070027 8.703080 9.672511 28 C 6.767277 9.468665 9.957390 9.170784 10.147922 29 C 6.299379 8.760960 8.770792 8.419304 9.386721 30 C 4.984112 7.623747 7.561733 7.035709 8.002580 31 C 8.196742 10.723908 11.211791 10.596851 11.573837 32 H 7.353416 6.861056 5.484284 4.585305 3.634375 33 H 7.407937 7.259996 2.741762 4.925413 4.575408 34 H 3.017753 2.587536 4.482562 2.440126 2.837768 35 H 6.320626 2.660553 4.490339 6.026397 6.366131 36 H 3.733569 5.618904 3.028962 3.327229 4.060263 37 H 2.444778 6.686938 8.095845 5.282240 6.154016 38 H 4.431196 8.060718 9.370500 7.233403 8.164536 39 H 6.775063 9.897935 11.083414 9.497172 10.454207 40 H 7.123172 9.248595 8.910112 9.031790 9.981169 41 H 4.918816 7.225867 6.639018 6.582568 7.521850 42 H 5.266594 6.498529 2.224434 3.351949 3.513256 43 H 4.665378 6.966981 3.798261 2.600734 2.691315 6 7 8 9 10 6 N 0.000000 7 N 2.247465 0.000000 8 N 2.184353 1.355001 0.000000 9 N 8.199130 6.630160 6.149889 0.000000 10 N 15.700208 14.237391 13.666345 7.611738 0.000000 11 C 1.353837 1.318981 2.091724 7.831316 15.432145 12 C 1.321268 2.197912 1.339601 7.202504 14.604935 13 C 3.608949 2.433355 1.453683 4.893464 12.326657 14 C 4.484759 2.889521 2.442552 3.774962 11.368727 15 C 4.965913 3.792360 3.313571 3.603337 10.969621 16 C 5.590453 4.286682 4.231233 4.021254 11.122093 17 C 6.172054 5.232321 5.155407 4.834592 11.381376 18 C 6.434540 5.894674 5.520522 5.122721 11.265162 19 C 5.689857 5.395254 4.752835 5.071074 11.457797 20 C 4.803549 4.311697 3.551888 4.521059 11.460138 21 C 5.794170 4.352141 3.768383 2.409429 9.945905 22 C 7.092080 5.401627 5.044681 1.299095 8.870301 23 C 9.188854 7.247249 7.169287 2.303321 7.766069 24 C 9.311514 7.570061 7.252103 1.377728 6.860278 25 C 10.642571 8.983392 8.579807 2.458732 5.385832 26 C 11.818713 10.044358 9.751684 3.743166 4.826502 27 C 13.053646 11.344542 10.983836 4.878553 3.506005 28 C 13.234217 11.694365 11.183841 5.072204 2.591312 29 C 12.203953 10.806172 10.186582 4.220102 3.506222 30 C 10.876895 9.434222 8.847848 2.836021 4.827351 31 C 14.593194 13.098971 12.551890 6.472142 1.157694 32 H 2.150728 2.099924 3.133066 8.589117 16.195681 33 H 2.149345 3.226877 2.128811 7.347924 14.523974 34 H 5.906513 4.279155 4.497944 4.097786 11.196164 35 H 7.466511 6.976147 6.603846 5.581825 11.043818 36 H 6.047090 4.895429 4.043777 2.567733 9.706412 37 H 10.042246 8.017539 8.055846 3.346330 7.733961 38 H 11.858606 9.959695 9.808274 4.102950 5.627024 39 H 13.961480 12.181861 11.890029 5.843256 3.488670 40 H 12.523125 11.279686 10.555291 4.848714 3.489049 41 H 10.102209 8.807458 8.114430 2.457775 5.643926 42 H 3.934723 3.309185 2.068812 4.955114 12.126220 43 H 4.150024 2.779177 2.083399 5.081808 12.386081 11 12 13 14 15 11 C 0.000000 12 C 2.093053 0.000000 13 C 3.482132 2.538689 0.000000 14 C 4.071439 3.613764 1.516388 0.000000 15 C 4.719251 4.146166 2.695638 1.567833 0.000000 16 C 5.116152 5.060805 3.898214 2.589582 1.478219 17 C 5.833932 5.743530 4.984310 3.819915 2.449433 18 C 6.395338 5.874692 5.300571 4.367972 2.816294 19 C 5.872048 4.963878 4.502803 3.884768 2.437923 20 C 4.940239 3.923736 3.175738 2.672333 1.468551 21 C 5.500395 4.801469 2.594268 1.467200 1.580845 22 C 6.623503 6.178493 3.871498 2.616957 2.687225 23 C 8.503760 8.399214 6.064805 4.789136 4.902428 24 C 8.809313 8.384406 6.025592 4.833219 4.740160 25 C 10.211659 9.657011 7.302983 6.185225 5.971603 26 C 11.292811 10.883551 8.498933 7.338879 7.182728 27 C 12.585414 12.074088 9.697595 8.584958 8.355559 28 C 12.903220 12.177688 9.861723 8.844411 8.505696 29 C 11.977855 11.103029 8.859625 7.921633 7.518505 30 C 10.614010 9.799967 7.532932 6.553694 6.193266 31 C 14.299603 13.513083 11.218459 10.236873 9.860803 32 H 1.080585 3.137399 4.464735 4.892327 5.498412 33 H 3.151199 1.079899 2.879713 4.056820 4.435193 34 H 5.196809 5.487760 4.175058 2.766631 2.218276 35 H 7.451060 6.921697 6.345105 5.377849 3.813706 36 H 5.973061 4.903429 2.750878 2.174820 2.209333 37 H 9.269309 9.316824 7.002340 5.728363 5.882104 38 H 11.218329 11.004094 8.616035 7.403293 7.353708 39 H 13.433122 13.014858 10.620401 9.481631 9.289040 40 H 12.408052 11.377040 9.229919 8.394457 7.918345 41 H 9.942785 8.984877 6.804276 5.920628 5.495674 42 H 4.149025 2.668667 1.085130 2.174949 2.908016 43 H 3.892924 3.179298 1.092639 2.117000 3.557765 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411742 1.446105 0.000000 19 C 2.773045 2.378976 1.349176 0.000000 20 C 2.436670 2.723920 2.345071 1.333549 0.000000 21 C 2.638705 3.742741 4.083221 3.662632 2.647876 22 C 3.116975 4.177703 4.710071 4.633659 3.879596 23 C 4.783776 5.668926 6.418795 6.697621 6.157577 24 C 4.858999 5.626261 6.077283 6.235352 5.773465 25 C 6.103090 6.695879 6.961335 7.138681 6.826731 26 C 7.155567 7.722403 8.098077 8.398221 8.119608 27 C 8.358942 8.823782 9.066966 9.362387 9.175081 28 C 8.652148 9.029743 9.050557 9.240434 9.127896 29 C 7.812397 8.176602 8.055228 8.118032 8.005827 30 C 6.510954 6.976520 6.951743 6.990856 6.776808 31 C 10.011034 10.316559 10.253970 10.445950 10.403093 32 H 5.662638 6.311137 6.997784 6.626393 5.795497 33 H 5.518855 6.109540 5.992192 4.904450 3.918898 34 H 1.081345 2.108099 3.394787 3.854230 3.427059 35 H 3.307558 2.181570 1.088682 2.160388 3.324036 36 H 3.477554 4.396904 4.403326 3.726253 2.719022 37 H 5.619570 6.454444 7.291472 7.671501 7.170943 38 H 7.195553 7.825041 8.382112 8.761191 8.430386 39 H 9.208607 9.666886 9.980957 10.342561 10.163416 40 H 8.313214 8.597536 8.298651 8.267750 8.224055 41 H 5.980930 6.433944 6.265176 6.156286 5.928258 42 H 4.305132 5.237171 5.258544 4.252247 2.952101 43 H 4.680304 5.870242 6.283974 5.535444 4.205849 21 22 23 24 25 21 C 0.000000 22 C 1.477300 0.000000 23 C 3.890121 2.424854 0.000000 24 C 3.615574 2.219660 1.365244 0.000000 25 C 4.864518 3.588375 2.538966 1.474585 0.000000 26 C 6.102901 4.727169 3.023424 2.507541 1.399476 27 C 7.283337 5.975517 4.405767 3.776791 2.419844 28 C 7.447583 6.306928 5.211111 4.268985 2.794520 29 C 6.479010 5.512758 4.953573 3.762289 2.420091 30 C 5.120558 4.128779 3.772937 2.484549 1.398734 31 C 8.823179 7.722812 6.621094 5.702591 4.228138 32 H 6.331290 7.342677 9.051545 9.478980 10.911641 33 H 5.012633 6.460392 8.788710 8.611311 9.788399 34 H 2.951663 3.070888 4.319626 4.693072 6.026719 35 H 4.930190 5.373076 6.847234 6.422399 7.126766 36 H 1.084714 2.125816 4.475574 3.908607 4.940950 37 H 4.931823 3.483134 1.079523 2.208725 2.944231 38 H 6.306910 4.852619 2.723921 2.737085 2.160611 39 H 8.228609 6.869418 5.063968 4.650066 3.401962 40 H 6.932664 6.144369 5.894630 4.629289 3.402421 41 H 4.458697 3.726495 4.039317 2.674108 2.143659 42 H 2.759688 4.148488 6.475037 6.207585 7.352673 43 H 3.058494 4.074852 6.036522 6.090013 7.365018 26 27 28 29 30 26 C 0.000000 27 C 1.383286 0.000000 28 C 2.406246 1.398560 0.000000 29 C 2.783679 2.421304 1.397504 0.000000 30 C 2.409211 2.783435 2.406029 1.384212 0.000000 31 C 3.716772 2.452379 1.433618 2.452471 3.717443 32 H 11.926624 13.247935 13.643241 12.775440 11.401168 33 H 11.075497 12.196213 12.177851 11.027192 9.779376 34 H 6.936472 8.211906 8.676038 7.976561 6.656436 35 H 8.200312 9.055934 8.970576 8.005762 7.028644 36 H 6.270627 7.330144 7.306411 6.208548 4.919541 37 H 2.911152 4.246662 5.288522 5.314478 4.315816 38 H 1.083616 2.128466 3.381930 3.867220 3.397684 39 H 2.144318 1.083703 2.155391 3.403147 3.867134 40 H 3.867523 3.403274 2.154280 1.083850 2.145641 41 H 3.387174 3.865878 3.390213 2.143625 1.082492 42 H 8.630953 9.740108 9.749832 8.645328 7.379217 43 H 8.487279 9.694546 9.922429 8.989266 7.675232 31 32 33 34 35 31 C 0.000000 32 H 15.053740 0.000000 33 H 13.464802 4.166714 0.000000 34 H 10.065784 5.610703 6.090833 0.000000 35 H 10.088004 8.019557 6.984825 4.187678 0.000000 36 H 8.620589 6.900458 4.883497 3.960705 5.184891 37 H 6.627690 9.738019 9.761358 5.029869 7.664694 38 H 4.578946 11.773993 11.296051 6.816745 8.536416 39 H 2.673647 14.053044 13.177826 8.981794 9.945799 40 H 2.673828 13.253816 11.201106 8.597108 8.192130 41 H 4.593347 10.781786 8.890252 6.273914 6.390555 42 H 11.052705 5.198920 2.576687 4.790041 6.249393 43 H 11.278431 4.796923 3.543552 4.768610 7.313821 36 37 38 39 40 36 H 0.000000 37 H 5.546036 0.000000 38 H 6.632810 2.242629 0.000000 39 H 8.333043 4.692938 2.450664 0.000000 40 H 6.518122 6.336297 4.951044 4.298210 0.000000 41 H 4.102654 4.789881 4.290095 4.949581 2.475193 42 H 2.494868 7.476603 8.879084 10.715723 8.893769 43 H 3.195239 6.907214 8.547027 10.576849 9.406457 41 42 43 41 H 0.000000 42 H 6.543364 0.000000 43 H 7.022801 1.774628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204538 0.0637886 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5494399692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.001167 -0.000580 0.000370 Rot= 1.000000 0.000010 0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 1209. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980260 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000954 0.000016757 -0.000010645 2 9 -0.000120024 -0.000061041 -0.000019796 3 9 -0.000112799 -0.000007476 0.000029988 4 8 -0.000020943 0.000075277 -0.000018641 5 1 0.000020846 -0.000042662 -0.000005626 6 7 0.000011741 -0.000016022 -0.000124469 7 7 0.000000808 -0.000030955 0.000085987 8 7 0.000073209 -0.000078169 -0.000104209 9 7 -0.000023638 -0.000012726 0.000033369 10 7 0.000084163 -0.000152209 -0.000324194 11 6 -0.000002743 0.000091358 0.000059687 12 6 -0.000063490 -0.000006533 0.000151781 13 6 -0.000139468 0.000019544 0.000023910 14 6 0.000147279 -0.000072047 -0.000050913 15 6 -0.000069388 0.000055501 0.000099402 16 6 -0.000041003 -0.000029424 -0.000026363 17 6 0.000197483 0.000119899 0.000052954 18 6 -0.000045132 -0.000080796 -0.000039290 19 6 -0.000043079 0.000075277 0.000028953 20 6 0.000173753 -0.000014866 -0.000051434 21 6 -0.000050991 -0.000007905 -0.000029384 22 6 0.000004989 -0.000063877 0.000003059 23 6 0.000011842 0.000043438 0.000010003 24 6 0.000014493 0.000029985 -0.000016635 25 6 0.000009849 0.000041784 0.000009153 26 6 0.000012745 0.000028612 -0.000023347 27 6 0.000014259 0.000040704 -0.000003444 28 6 -0.000018407 -0.000031902 0.000001563 29 6 -0.000020386 -0.000001728 0.000040435 30 6 -0.000005668 -0.000094425 -0.000038155 31 6 -0.000078474 0.000175756 0.000340362 32 1 0.000006506 0.000006980 -0.000011753 33 1 0.000017892 0.000000184 -0.000029413 34 1 -0.000007623 -0.000004645 -0.000006807 35 1 0.000016742 0.000020251 -0.000007225 36 1 0.000005081 0.000023279 -0.000003079 37 1 0.000003119 -0.000024501 -0.000013640 38 1 -0.000007155 -0.000015446 -0.000007981 39 1 -0.000003583 0.000000989 0.000005690 40 1 -0.000001922 -0.000002709 0.000003067 41 1 0.000006322 0.000010313 -0.000009393 42 1 0.000009331 -0.000002763 -0.000004899 43 1 0.000032507 -0.000021059 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340362 RMS 0.000069986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367481 RMS 0.000033567 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.16D-07 DEPred=-7.71D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00170 0.00502 0.01063 0.01082 0.01150 Eigenvalues --- 0.01446 0.01512 0.01646 0.01678 0.01760 Eigenvalues --- 0.01803 0.01846 0.01925 0.02050 0.02112 Eigenvalues --- 0.02117 0.02138 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02306 Eigenvalues --- 0.02395 0.02419 0.02497 0.02507 0.02519 Eigenvalues --- 0.02561 0.02668 0.02901 0.03033 0.03365 Eigenvalues --- 0.04419 0.04682 0.05510 0.05788 0.06548 Eigenvalues --- 0.08636 0.09026 0.09243 0.10991 0.12701 Eigenvalues --- 0.12979 0.15603 0.15850 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16063 0.16227 Eigenvalues --- 0.16570 0.17778 0.17931 0.20315 0.20989 Eigenvalues --- 0.22017 0.22787 0.23015 0.23261 0.23351 Eigenvalues --- 0.23986 0.24091 0.24224 0.24621 0.24706 Eigenvalues --- 0.24977 0.25001 0.25089 0.25962 0.26810 Eigenvalues --- 0.29370 0.30369 0.30612 0.31011 0.31849 Eigenvalues --- 0.33242 0.33424 0.34455 0.34630 0.34995 Eigenvalues --- 0.35205 0.35262 0.35372 0.35383 0.35466 Eigenvalues --- 0.35474 0.35495 0.35671 0.35805 0.35865 Eigenvalues --- 0.35945 0.36071 0.36157 0.40384 0.42121 Eigenvalues --- 0.42683 0.42809 0.43957 0.45999 0.46484 Eigenvalues --- 0.46624 0.47186 0.48141 0.48931 0.49465 Eigenvalues --- 0.49925 0.50776 0.52028 0.52155 0.53197 Eigenvalues --- 0.54751 0.55593 0.56329 0.58672 0.61236 Eigenvalues --- 0.63420 0.64963 1.64764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.05062724D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70461 -0.28384 -0.21402 -0.31835 -0.02799 RFO-DIIS coefs: 0.13082 0.03718 0.04397 -0.02778 -0.04459 Iteration 1 RMS(Cart)= 0.00197496 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29549 -0.00004 0.00006 -0.00015 -0.00009 3.29540 R2 3.24071 0.00001 -0.00010 0.00006 -0.00004 3.24068 R3 2.54074 0.00014 0.00034 -0.00002 0.00033 2.54107 R4 2.55815 -0.00012 -0.00023 0.00003 -0.00020 2.55795 R5 1.85480 0.00002 -0.00031 0.00022 -0.00010 1.85470 R6 2.60622 -0.00003 0.00005 -0.00012 -0.00007 2.60615 R7 2.55838 -0.00002 0.00024 -0.00015 0.00008 2.55847 R8 2.49683 0.00005 0.00042 -0.00020 0.00022 2.49705 R9 2.56058 -0.00006 -0.00009 -0.00002 -0.00011 2.56047 R10 2.49251 0.00003 -0.00007 0.00007 -0.00000 2.49251 R11 2.53148 -0.00005 -0.00036 0.00017 -0.00019 2.53129 R12 2.74706 -0.00002 -0.00005 -0.00001 -0.00006 2.74700 R13 2.45493 0.00001 0.00009 -0.00006 0.00003 2.45497 R14 2.60353 -0.00005 -0.00006 0.00002 -0.00004 2.60349 R15 2.18772 -0.00037 0.00023 -0.00032 -0.00009 2.18764 R16 2.04201 0.00000 0.00002 -0.00002 0.00001 2.04202 R17 2.04071 0.00000 0.00001 -0.00001 -0.00000 2.04071 R18 2.86556 -0.00008 -0.00028 -0.00001 -0.00028 2.86527 R19 2.05060 -0.00000 -0.00006 0.00002 -0.00004 2.05056 R20 2.06479 0.00003 0.00006 0.00001 0.00007 2.06486 R21 2.96277 0.00007 0.00081 0.00005 0.00086 2.96363 R22 2.77261 0.00002 -0.00009 -0.00001 -0.00011 2.77250 R23 2.79343 0.00001 -0.00033 0.00010 -0.00023 2.79320 R24 2.77516 0.00004 0.00003 -0.00001 0.00001 2.77517 R25 2.98736 -0.00002 -0.00037 -0.00000 -0.00037 2.98699 R26 2.54035 -0.00003 -0.00009 0.00007 -0.00002 2.54032 R27 2.04345 0.00001 0.00004 -0.00001 0.00002 2.04347 R28 2.73274 -0.00005 -0.00017 -0.00012 -0.00028 2.73246 R29 2.54957 0.00001 0.00019 0.00001 0.00020 2.54978 R30 2.05731 -0.00000 -0.00005 0.00004 -0.00001 2.05730 R31 2.52004 0.00007 0.00012 0.00008 0.00020 2.52024 R32 2.79169 -0.00000 0.00007 -0.00005 0.00001 2.79171 R33 2.04981 0.00002 0.00005 0.00001 0.00005 2.04987 R34 2.57994 0.00000 -0.00001 -0.00001 -0.00002 2.57992 R35 2.04000 0.00001 -0.00003 0.00005 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00003 -0.00001 2.78655 R37 2.64463 -0.00002 -0.00001 -0.00002 -0.00003 2.64459 R38 2.64322 -0.00006 -0.00021 0.00006 -0.00015 2.64308 R39 2.61403 0.00003 0.00020 -0.00013 0.00007 2.61411 R40 2.04774 0.00002 -0.00005 0.00007 0.00002 2.04776 R41 2.64289 -0.00003 -0.00011 0.00005 -0.00006 2.64283 R42 2.04790 0.00000 -0.00007 0.00006 -0.00001 2.04789 R43 2.64090 -0.00002 -0.00000 -0.00001 -0.00002 2.64088 R44 2.70915 0.00002 -0.00006 0.00008 0.00002 2.70917 R45 2.61578 0.00005 0.00020 -0.00009 0.00011 2.61589 R46 2.04818 -0.00000 -0.00010 0.00007 -0.00003 2.04814 R47 2.04561 0.00002 0.00004 0.00000 0.00004 2.04565 A1 1.55371 -0.00002 -0.00013 0.00012 -0.00001 1.55370 A2 1.86926 0.00006 0.00036 0.00002 0.00037 1.86963 A3 1.79696 -0.00007 -0.00009 -0.00013 -0.00022 1.79674 A4 1.79640 -0.00006 0.00013 -0.00033 -0.00019 1.79620 A5 1.90776 0.00005 0.00012 0.00011 0.00022 1.90798 A6 2.09506 -0.00002 -0.00009 -0.00009 -0.00018 2.09488 A7 2.28029 -0.00003 -0.00004 -0.00002 -0.00006 2.28023 A8 1.95482 0.00001 -0.00004 0.00004 -0.00000 1.95482 A9 1.99763 0.00006 -0.00013 0.00033 0.00020 1.99783 A10 2.15967 -0.00005 -0.00001 -0.00020 -0.00020 2.15946 A11 2.12589 -0.00002 0.00014 -0.00014 0.00000 2.12589 A12 1.92600 0.00001 -0.00003 0.00001 -0.00001 1.92598 A13 2.21235 -0.00004 0.00012 -0.00024 -0.00012 2.21223 A14 2.14484 0.00003 -0.00009 0.00022 0.00014 2.14497 A15 1.93088 -0.00002 -0.00006 -0.00007 -0.00014 1.93075 A16 1.88975 0.00001 0.00020 -0.00013 0.00007 1.88982 A17 1.90216 -0.00001 -0.00025 0.00011 -0.00013 1.90203 A18 1.96154 0.00001 0.00010 0.00005 0.00015 1.96170 A19 1.87368 0.00002 0.00011 -0.00000 0.00011 1.87379 A20 1.90505 -0.00001 -0.00013 0.00005 -0.00008 1.90497 A21 1.97105 -0.00001 -0.00006 0.00007 0.00001 1.97106 A22 2.00508 -0.00000 -0.00033 0.00006 -0.00027 2.00481 A23 2.00675 0.00001 0.00025 -0.00020 0.00005 2.00680 A24 2.12663 0.00002 0.00021 -0.00002 0.00019 2.12683 A25 2.10828 0.00001 0.00018 0.00005 0.00023 2.10851 A26 2.03198 -0.00000 -0.00034 -0.00009 -0.00043 2.03155 A27 2.15158 0.00001 -0.00043 0.00008 -0.00035 2.15123 A28 1.94712 -0.00001 0.00005 0.00010 0.00014 1.94726 A29 2.08006 0.00001 0.00052 -0.00007 0.00046 2.08051 A30 2.10287 -0.00000 0.00023 -0.00007 0.00016 2.10303 A31 2.10030 -0.00001 0.00009 -0.00007 0.00002 2.10032 A32 2.08282 0.00002 0.00006 0.00004 0.00010 2.08292 A33 2.09997 -0.00000 -0.00014 0.00003 -0.00011 2.09985 A34 2.10773 -0.00005 -0.00034 0.00005 -0.00029 2.10744 A35 2.07242 -0.00000 0.00027 -0.00015 0.00012 2.07254 A36 2.08674 0.00005 0.00000 0.00015 0.00015 2.08689 A37 2.03529 0.00000 0.00012 0.00010 0.00022 2.03552 A38 2.06113 0.00002 0.00018 -0.00006 0.00011 2.06125 A39 2.17206 -0.00003 -0.00025 -0.00007 -0.00033 2.17172 A40 2.12730 -0.00002 -0.00040 0.00006 -0.00034 2.12696 A41 2.05325 0.00003 -0.00012 0.00000 -0.00012 2.05313 A42 2.11327 -0.00003 -0.00014 -0.00000 -0.00015 2.11312 A43 2.10923 -0.00001 0.00036 -0.00003 0.00032 2.10955 A44 2.18926 -0.00001 0.00025 -0.00015 0.00010 2.18936 A45 2.02641 -0.00000 -0.00025 -0.00002 -0.00026 2.02615 A46 2.14569 -0.00001 0.00013 -0.00001 0.00013 2.14581 A47 1.92997 -0.00001 -0.00047 0.00014 -0.00033 1.92963 A48 1.94118 0.00000 -0.00001 0.00004 0.00003 1.94121 A49 1.98890 0.00001 0.00007 -0.00006 0.00001 1.98892 A50 2.19473 0.00002 0.00011 -0.00007 0.00003 2.19477 A51 2.09926 -0.00003 -0.00017 0.00012 -0.00004 2.09921 A52 1.93378 0.00001 0.00019 -0.00016 0.00004 1.93382 A53 2.10044 -0.00003 -0.00036 0.00012 -0.00024 2.10021 A54 2.24895 0.00002 0.00017 0.00003 0.00020 2.24915 A55 1.99351 -0.00001 -0.00010 0.00006 -0.00004 1.99348 A56 2.07778 -0.00001 -0.00001 0.00001 0.00000 2.07778 A57 2.21190 0.00002 0.00011 -0.00007 0.00003 2.21193 A58 2.12010 0.00001 0.00009 -0.00008 0.00001 2.12011 A59 2.08869 -0.00000 -0.00001 0.00003 0.00002 2.08870 A60 2.07440 -0.00001 -0.00008 0.00005 -0.00003 2.07437 A61 2.10870 0.00001 0.00005 -0.00003 0.00001 2.10871 A62 2.10164 -0.00001 0.00003 -0.00002 0.00001 2.10165 A63 2.07285 -0.00000 -0.00008 0.00005 -0.00003 2.07282 A64 2.09021 0.00001 -0.00004 0.00006 0.00001 2.09022 A65 2.09869 -0.00000 -0.00004 -0.00000 -0.00004 2.09865 A66 2.09428 -0.00001 0.00008 -0.00005 0.00003 2.09431 A67 2.09417 -0.00003 0.00005 -0.00007 -0.00002 2.09415 A68 2.09380 0.00003 0.00001 0.00004 0.00005 2.09385 A69 2.09522 0.00000 -0.00006 0.00003 -0.00003 2.09518 A70 2.09007 0.00001 -0.00011 0.00008 -0.00003 2.09003 A71 2.09382 -0.00001 0.00010 -0.00006 0.00004 2.09386 A72 2.09930 -0.00000 0.00001 -0.00002 -0.00001 2.09929 A73 2.10883 0.00001 0.00014 -0.00008 0.00006 2.10888 A74 2.07653 -0.00000 0.00002 0.00003 0.00005 2.07658 A75 2.09783 -0.00001 -0.00016 0.00005 -0.00011 2.09772 A76 3.14189 -0.00003 0.00042 -0.00041 0.00001 3.14190 A77 3.14194 -0.00001 -0.00015 -0.00003 -0.00018 3.14176 D1 0.00913 -0.00000 -0.00002 0.00012 0.00010 0.00922 D2 3.12463 -0.00000 0.00045 -0.00027 0.00018 3.12480 D3 -0.00786 0.00000 0.00003 -0.00010 -0.00008 -0.00794 D4 3.13871 0.00000 0.00016 0.00010 0.00027 3.13898 D5 -0.81623 0.00002 0.00156 0.00018 0.00175 -0.81449 D6 1.72974 0.00003 0.00139 0.00033 0.00171 1.73145 D7 2.95137 0.00000 0.00099 0.00027 0.00126 2.95264 D8 -0.00793 -0.00001 0.00014 -0.00044 -0.00030 -0.00823 D9 3.13396 0.00000 0.00002 -0.00002 -0.00000 3.13396 D10 0.00727 0.00001 0.00001 0.00032 0.00033 0.00760 D11 -3.13198 0.00000 -0.00036 0.00041 0.00005 -3.13193 D12 -0.00034 -0.00001 0.00022 -0.00014 0.00007 -0.00027 D13 3.12909 -0.00003 -0.00076 -0.00065 -0.00141 3.12768 D14 0.00523 0.00001 -0.00022 0.00036 0.00014 0.00537 D15 -3.13665 -0.00000 -0.00010 -0.00005 -0.00015 -3.13680 D16 -0.00461 0.00000 -0.00015 -0.00012 -0.00027 -0.00488 D17 3.13475 0.00000 0.00020 -0.00021 -0.00000 3.13474 D18 -3.13233 0.00002 0.00096 0.00046 0.00142 -3.13091 D19 0.00703 0.00002 0.00132 0.00038 0.00169 0.00872 D20 -0.86893 0.00000 -0.00158 0.00037 -0.00122 -0.87015 D21 -3.02561 0.00000 -0.00181 0.00044 -0.00137 -3.02697 D22 1.18729 0.00001 -0.00163 0.00039 -0.00124 1.18605 D23 2.25753 -0.00002 -0.00279 -0.00027 -0.00306 2.25447 D24 0.10086 -0.00002 -0.00302 -0.00019 -0.00321 0.09765 D25 -1.96943 -0.00001 -0.00284 -0.00024 -0.00308 -1.97251 D26 -0.00770 0.00000 0.00002 -0.00010 -0.00008 -0.00778 D27 -3.12477 -0.00000 -0.00043 0.00027 -0.00016 -3.12493 D28 0.00143 0.00000 0.00000 0.00002 0.00002 0.00145 D29 -3.14017 -0.00000 0.00004 -0.00008 -0.00004 -3.14020 D30 1.15121 -0.00000 -0.00034 0.00026 -0.00008 1.15113 D31 -1.34796 -0.00001 0.00007 0.00007 0.00014 -1.34782 D32 -2.65696 0.00001 0.00029 0.00006 0.00036 -2.65660 D33 -3.01729 -0.00001 -0.00005 0.00007 0.00002 -3.01727 D34 0.76672 -0.00002 0.00036 -0.00012 0.00024 0.76696 D35 -0.54227 0.00000 0.00058 -0.00012 0.00046 -0.54182 D36 -0.92237 0.00000 -0.00007 0.00016 0.00009 -0.92228 D37 2.86164 -0.00000 0.00034 -0.00003 0.00031 2.86195 D38 1.55265 0.00002 0.00056 -0.00003 0.00053 1.55317 D39 -0.03667 -0.00001 -0.00049 -0.00023 -0.00072 -0.03740 D40 -2.56365 -0.00000 0.00079 -0.00040 0.00039 -2.56326 D41 2.45107 -0.00001 -0.00081 -0.00003 -0.00085 2.45022 D42 -0.07591 0.00000 0.00047 -0.00020 0.00027 -0.07564 D43 0.09927 0.00002 0.00092 -0.00010 0.00083 0.10009 D44 2.67367 0.00001 0.00088 -0.00033 0.00055 2.67421 D45 -2.36311 0.00002 0.00039 0.00000 0.00040 -2.36271 D46 0.21129 0.00001 0.00035 -0.00023 0.00012 0.21141 D47 -2.85358 0.00000 0.00211 -0.00000 0.00211 -2.85147 D48 0.30289 -0.00000 0.00153 0.00019 0.00171 0.30460 D49 -0.25693 -0.00000 0.00083 0.00015 0.00098 -0.25595 D50 2.89954 -0.00000 0.00025 0.00034 0.00059 2.90013 D51 2.32123 0.00000 0.00222 0.00007 0.00229 2.32351 D52 -0.80549 0.00000 0.00164 0.00025 0.00190 -0.80360 D53 0.03080 -0.00001 -0.00301 0.00017 -0.00283 0.02797 D54 3.04298 -0.00001 -0.00226 -0.00006 -0.00233 3.04065 D55 -2.52212 0.00000 -0.00167 0.00007 -0.00160 -2.52372 D56 0.49006 -0.00000 -0.00093 -0.00017 -0.00109 0.48896 D57 1.19126 -0.00001 -0.00319 0.00015 -0.00304 1.18822 D58 -2.07975 -0.00001 -0.00245 -0.00008 -0.00253 -2.08228 D59 -0.21430 -0.00002 -0.00124 0.00008 -0.00116 -0.21546 D60 -2.56605 -0.00000 -0.00076 -0.00016 -0.00093 -2.56697 D61 2.31297 -0.00001 0.00023 0.00004 0.00028 2.31324 D62 -0.03878 -0.00000 0.00071 -0.00020 0.00051 -0.03827 D63 3.13304 0.00000 -0.00016 -0.00002 -0.00018 3.13285 D64 -0.20397 0.00000 -0.00056 0.00024 -0.00032 -0.20428 D65 -0.02358 0.00000 0.00043 -0.00021 0.00022 -0.02336 D66 2.92260 0.00000 0.00003 0.00005 0.00008 2.92269 D67 -2.84892 -0.00001 -0.00004 -0.00042 -0.00046 -2.84938 D68 0.46779 -0.00000 -0.00027 -0.00019 -0.00046 0.46733 D69 0.48413 -0.00001 0.00042 -0.00070 -0.00028 0.48385 D70 -2.48234 0.00001 0.00018 -0.00046 -0.00029 -2.48263 D71 -0.25735 0.00002 -0.00054 0.00073 0.00019 -0.25716 D72 2.69676 0.00002 -0.00023 0.00048 0.00024 2.69700 D73 2.76833 -0.00001 0.00163 -0.00054 0.00109 2.76942 D74 -0.23937 -0.00001 0.00086 -0.00030 0.00056 -0.23881 D75 -0.08731 -0.00002 0.00002 -0.00010 -0.00007 -0.08738 D76 3.02667 -0.00002 0.00053 -0.00052 0.00001 3.02669 D77 1.25087 0.00001 0.00079 -0.00015 0.00065 1.25151 D78 -1.91833 0.00001 0.00130 -0.00056 0.00073 -1.91760 D79 -2.68491 -0.00000 0.00014 0.00014 0.00028 -2.68463 D80 0.42907 -0.00000 0.00064 -0.00028 0.00036 0.42944 D81 0.00547 -0.00000 -0.00002 0.00007 0.00005 0.00552 D82 -3.13612 -0.00000 -0.00006 0.00017 0.00011 -3.13601 D83 3.14153 -0.00000 -0.00017 -0.00016 -0.00033 3.14120 D84 -0.00006 -0.00000 -0.00021 -0.00006 -0.00027 -0.00033 D85 -3.13071 -0.00001 -0.00192 -0.00027 -0.00219 -3.13289 D86 0.01092 -0.00001 -0.00183 -0.00033 -0.00216 0.00876 D87 0.01088 -0.00001 -0.00188 -0.00037 -0.00225 0.00863 D88 -3.13067 -0.00001 -0.00179 -0.00043 -0.00223 -3.13290 D89 -3.14076 -0.00000 -0.00002 -0.00007 -0.00009 -3.14085 D90 0.00171 -0.00000 -0.00013 -0.00009 -0.00022 0.00150 D91 0.00080 -0.00000 -0.00010 -0.00001 -0.00011 0.00069 D92 -3.13991 -0.00000 -0.00021 -0.00003 -0.00024 -3.14015 D93 3.14117 0.00000 -0.00002 0.00007 0.00005 3.14122 D94 -0.00050 0.00000 0.00003 0.00004 0.00007 -0.00043 D95 -0.00039 0.00000 0.00006 0.00001 0.00007 -0.00031 D96 3.14113 0.00000 0.00011 -0.00002 0.00009 3.14122 D97 -0.00059 0.00000 0.00007 0.00000 0.00007 -0.00052 D98 3.14148 0.00000 0.00001 -0.00000 0.00001 3.14149 D99 3.14014 0.00000 0.00017 0.00002 0.00019 3.14033 D100 -0.00098 0.00000 0.00012 0.00001 0.00014 -0.00084 D101 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D102 -3.14128 0.00000 -0.00007 0.00004 -0.00003 -3.14131 D103 3.14107 0.00000 0.00006 0.00001 0.00007 3.14114 D104 -0.00017 0.00000 -0.00002 0.00005 0.00003 -0.00013 D105 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00040 D106 -3.14140 -0.00000 -0.00002 0.00000 -0.00002 -3.14142 D107 -3.14150 -0.00000 0.00003 -0.00004 -0.00001 -3.14151 D108 -0.00016 -0.00000 0.00006 -0.00004 0.00002 -0.00014 D109 -0.00023 0.00000 0.00001 -0.00000 0.00001 -0.00022 D110 3.14144 -0.00000 -0.00003 0.00002 -0.00001 3.14143 D111 -3.14157 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 D112 0.00010 -0.00000 -0.00006 0.00002 -0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.000367 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.010750 0.000006 NO RMS Displacement 0.001975 0.000004 NO Predicted change in Energy=-4.968680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736461 5.273999 7.320804 2 9 0 -1.122414 7.884159 3.776337 3 9 0 3.839728 9.716971 3.966092 4 8 0 3.137596 5.676004 4.876680 5 1 0 3.371934 5.429630 3.955996 6 7 0 5.315376 7.408188 0.967855 7 7 0 4.488063 6.003801 2.515486 8 7 0 4.994685 7.111940 3.108132 9 7 0 2.018869 7.546177 8.472287 10 7 0 -0.456592 9.377294 15.433408 11 6 0 4.700758 6.231545 1.233847 12 6 0 5.478197 7.935202 2.168603 13 6 0 4.934948 7.255737 4.553421 14 6 0 3.531551 6.984946 5.059509 15 6 0 2.383422 8.044464 4.922618 16 6 0 1.046220 7.522637 4.569973 17 6 0 0.093674 8.351676 4.109061 18 6 0 0.288932 9.781711 4.196591 19 6 0 1.565126 10.219614 4.184958 20 6 0 2.594096 9.395653 4.387296 21 6 0 3.043238 7.612518 6.292477 22 6 0 2.293325 6.925975 7.364263 23 6 0 1.092407 5.480600 8.896673 24 6 0 1.334924 6.742467 9.357917 25 6 0 0.942800 7.292990 10.668468 26 6 0 0.256022 6.518634 11.610378 27 6 0 -0.106074 7.049158 12.835539 28 6 0 0.216941 8.375232 13.140607 29 6 0 0.903132 9.159010 12.209035 30 6 0 1.260024 8.617669 10.986012 31 6 0 -0.155847 8.929480 14.409123 32 1 0 4.402426 5.524934 0.472684 33 1 0 5.928887 8.888890 2.399976 34 1 0 0.837382 6.469531 4.699165 35 1 0 -0.573069 10.403482 4.432326 36 1 0 3.652194 8.416307 6.692181 37 1 0 0.581976 4.666150 9.388127 38 1 0 -0.001357 5.489047 11.391389 39 1 0 -0.637815 6.441112 13.557986 40 1 0 1.153471 10.186611 12.445800 41 1 0 1.791539 9.218405 10.259074 42 1 0 5.282549 8.250849 4.811085 43 1 0 5.595294 6.515595 5.011759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248747 0.000000 3 F 5.951288 5.293209 0.000000 4 O 2.845792 4.922844 4.201378 0.000000 5 H 3.744453 5.124076 4.312798 0.981465 0.000000 6 N 7.597589 7.039834 4.061705 4.798135 4.076842 7 N 5.585249 6.050037 4.038840 2.739790 1.910624 8 N 5.633885 6.201752 2.975939 2.939124 2.486435 9 N 2.562901 5.659845 5.322937 4.204460 5.167924 10 N 9.352051 11.771155 12.250432 11.749989 12.726848 11 C 6.837763 6.565419 4.511622 4.002791 3.133518 12 C 6.901287 6.793782 3.015004 4.232737 3.729478 13 C 4.670762 6.139252 2.757197 2.414649 2.476811 14 C 3.356061 4.910653 2.958800 1.379114 1.913694 15 C 3.720931 3.691958 2.415170 2.486060 2.957849 16 C 3.619375 2.337420 3.603257 2.806773 3.188509 17 C 4.741955 1.344674 3.989660 4.124794 4.394175 18 C 5.672347 2.401919 3.558859 5.043238 5.338858 19 C 5.858497 3.583880 2.339736 4.857523 5.124541 20 C 5.131183 4.058366 1.353609 3.790867 4.064528 21 C 2.869459 4.874158 3.236539 2.400724 3.214372 22 C 1.743850 5.045652 4.661393 2.909174 3.875401 23 C 1.714892 6.074568 7.057283 4.514569 5.441428 24 C 2.543121 6.204516 6.647819 4.946560 5.920617 25 C 3.989120 7.219146 7.693486 6.401296 7.377675 26 C 4.705451 8.070746 9.028146 7.372665 8.335731 27 C 6.079345 9.154197 10.067456 8.703470 9.672937 28 C 6.767326 9.472307 9.954726 9.171072 10.148283 29 C 6.299409 8.765756 8.768182 8.419477 9.387008 30 C 4.984062 7.628464 7.559273 7.035809 8.002805 31 C 8.196807 10.727678 11.208998 10.597138 11.574197 32 H 7.353033 6.855942 5.485774 4.584518 3.633794 33 H 7.406647 7.254289 2.739165 4.924226 4.574460 34 H 3.018383 2.587196 4.483006 2.439710 2.838600 35 H 6.323673 2.660657 4.490150 6.026238 6.366251 36 H 3.733538 5.619806 3.026294 3.327178 4.060233 37 H 2.444614 6.689747 8.094578 5.282438 6.154252 38 H 4.431244 8.061163 9.368261 7.233907 8.165029 39 H 6.775085 9.899388 11.080797 9.497589 10.454635 40 H 7.123147 9.254217 8.907412 9.031828 9.981344 41 H 4.918822 7.231682 6.636661 6.582602 7.522052 42 H 5.266409 6.498363 2.223794 3.351858 3.512962 43 H 4.665174 6.966121 3.797926 2.600662 2.690221 6 7 8 9 10 6 N 0.000000 7 N 2.247646 0.000000 8 N 2.184352 1.354941 0.000000 9 N 8.197713 6.630182 6.149650 0.000000 10 N 15.698574 14.237373 13.666041 7.611709 0.000000 11 C 1.353882 1.318979 2.091515 7.830440 15.431187 12 C 1.321382 2.197954 1.339500 7.201022 14.603301 13 C 3.608912 2.433151 1.453652 4.893402 12.326550 14 C 4.483614 2.889569 2.442286 3.774949 11.368659 15 C 4.964006 3.793165 3.313707 3.602962 10.968994 16 C 5.586953 4.286497 4.230370 4.021772 11.122608 17 C 6.166321 5.230932 5.153515 4.836626 11.384003 18 C 6.428335 5.893337 5.518745 5.125610 11.268781 19 C 5.684914 5.394791 4.751744 5.072902 11.459689 20 C 4.800829 4.312243 3.551680 4.520907 11.459652 21 C 5.792751 4.352143 3.768127 2.409419 9.945847 22 C 7.090794 5.401659 5.044460 1.299112 8.870294 23 C 9.187776 7.247328 7.169118 2.303268 7.766114 24 C 9.310227 7.570124 7.251908 1.377705 6.860280 25 C 10.641174 8.983430 8.579583 2.458707 5.385840 26 C 11.817431 10.044515 9.751673 3.743139 4.826522 27 C 13.052316 11.344706 10.983813 4.878564 3.505995 28 C 13.232729 11.694416 11.183618 5.072228 2.591276 29 C 12.202352 10.806108 10.186154 4.220117 3.506149 30 C 10.875302 9.434106 8.847367 2.835975 4.827332 31 C 14.591651 13.099011 12.551646 6.472166 1.157647 32 H 2.150656 2.099926 3.132882 8.588389 16.194876 33 H 2.149382 3.226926 2.128796 7.346025 14.521819 34 H 5.903913 4.279349 4.497471 4.097747 11.196135 35 H 7.459768 6.974706 6.602093 5.586020 11.049454 36 H 6.045691 4.895267 4.043397 2.567811 9.706425 37 H 10.041157 8.017482 8.055571 3.346338 7.734270 38 H 11.857522 9.959996 9.808495 4.102957 5.627044 39 H 13.960197 12.182063 11.890101 5.843242 3.488727 40 H 12.521354 11.279474 10.554647 4.848672 3.488997 41 H 10.100548 8.807274 8.113773 2.457771 5.643852 42 H 3.934663 3.309110 2.068823 4.955055 12.126020 43 H 4.150691 2.778358 2.083304 5.082142 12.386501 11 12 13 14 15 11 C 0.000000 12 C 2.092995 0.000000 13 C 3.481865 2.538532 0.000000 14 C 4.070669 3.612444 1.516237 0.000000 15 C 4.718448 4.144172 2.696049 1.568285 0.000000 16 C 5.113932 5.057589 3.897912 2.589523 1.478097 17 C 5.829840 5.738633 4.983621 3.819726 2.449327 18 C 6.391068 5.869480 5.300315 4.368193 2.816387 19 C 5.869066 4.959470 4.502891 3.885195 2.438243 20 C 4.939012 3.920912 3.175913 2.672489 1.468558 21 C 5.499473 4.799946 2.594259 1.467143 1.580648 22 C 6.622686 6.177121 3.871402 2.616978 2.687148 23 C 8.503119 8.398044 6.064658 4.789187 4.902370 24 C 8.808541 8.383052 6.025513 4.833247 4.739876 25 C 10.210827 9.655567 7.302907 6.185220 5.971172 26 C 11.292055 10.882320 8.499195 7.338966 7.181930 27 C 12.584649 12.072807 9.697838 8.585050 8.354792 28 C 12.902363 12.176178 9.861675 8.844416 8.505198 29 C 11.976927 11.101315 8.859256 7.921544 7.518334 30 C 10.613057 9.798237 7.532474 6.553553 6.193168 31 C 14.298719 13.511527 11.218399 10.236864 9.860269 32 H 1.080588 3.137326 4.464490 4.891730 5.497848 33 H 3.151133 1.079896 2.879657 4.055285 4.432505 34 H 5.195262 5.485353 4.174855 2.766595 2.218239 35 H 7.446381 6.916261 6.345173 5.378444 3.813948 36 H 5.972108 4.901888 2.750759 2.174619 2.208936 37 H 9.268609 9.315643 7.002051 5.728328 5.882090 38 H 11.217703 11.003134 8.616619 7.403503 7.352709 39 H 13.432374 13.013683 10.620805 9.481744 9.288067 40 H 12.407002 11.375099 9.229261 8.394238 7.918323 41 H 9.941812 8.982972 6.803497 5.920428 5.496019 42 H 4.148820 2.668450 1.085111 2.174906 2.908602 43 H 3.892750 3.180021 1.092676 2.116980 3.558301 16 17 18 19 20 16 C 0.000000 17 C 1.344281 0.000000 18 C 2.411704 1.445955 0.000000 19 C 2.773299 2.379101 1.349284 0.000000 20 C 2.436694 2.723860 2.345036 1.333653 0.000000 21 C 2.638784 3.743473 4.084647 3.663796 2.647832 22 C 3.117584 4.179405 4.712427 4.635332 3.879704 23 C 4.784598 5.671136 6.421519 6.699401 6.157693 24 C 4.859673 5.628566 6.080329 6.237230 5.773386 25 C 6.103693 6.698332 6.964659 7.140610 6.826500 26 C 7.155399 7.723740 8.100185 8.399277 8.118912 27 C 8.358920 8.825411 9.069416 9.363613 9.174408 28 C 8.652768 9.032419 9.054215 9.242456 9.127573 29 C 7.813671 8.180256 8.060041 8.120894 8.005933 30 C 6.512324 6.980228 6.956598 6.993829 6.777024 31 C 10.011645 10.319273 10.257677 10.447953 10.402717 32 H 5.660629 6.307064 6.993460 6.623540 5.794542 33 H 5.515068 6.104038 5.986155 4.898918 3.914982 34 H 1.081358 2.108031 3.394689 3.854496 3.427170 35 H 3.307615 2.181503 1.088676 2.160296 3.323956 36 H 3.477572 4.397698 4.404978 3.727456 2.718673 37 H 5.620466 6.456785 7.294305 7.673363 7.171131 38 H 7.194763 7.825343 8.383100 8.761551 8.429429 39 H 9.208151 9.667860 9.982694 10.343291 10.162485 40 H 8.314861 8.601824 8.304266 8.271158 8.224385 41 H 5.983060 6.438683 6.271272 6.160241 5.929021 42 H 4.305219 5.237120 5.259026 4.252916 2.952617 43 H 4.680105 5.869743 6.284067 5.535847 4.206171 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.890071 2.424788 0.000000 24 C 3.615556 2.219654 1.365236 0.000000 25 C 4.864487 3.588369 2.538975 1.474578 0.000000 26 C 6.102887 4.727158 3.023450 2.507531 1.399458 27 C 7.283351 5.975546 4.405837 3.776823 2.419873 28 C 7.447589 6.306970 5.211172 4.269023 2.794565 29 C 6.478993 5.512794 4.953611 3.762313 2.420114 30 C 5.120493 4.128754 3.772881 2.484489 1.398657 31 C 8.823178 7.722857 6.621179 5.702640 4.228193 32 H 6.330514 7.342009 9.051066 9.478361 10.910961 33 H 5.010755 6.458676 8.787210 8.609563 9.786518 34 H 2.951418 3.070971 4.319965 4.693188 6.026755 35 H 4.932274 5.376386 6.851202 6.426890 7.131794 36 H 1.084743 2.125866 4.475564 3.908661 4.941004 37 H 4.931728 3.483037 1.079535 2.208831 2.944444 38 H 6.306948 4.852636 2.723967 2.737100 2.160615 39 H 8.228606 6.869416 5.063999 4.650063 3.401963 40 H 6.932572 6.144350 5.894622 4.629263 3.402401 41 H 4.458645 3.726521 4.039320 2.674108 2.143639 42 H 2.759801 4.148429 6.474844 6.207466 7.352541 43 H 3.058835 4.075008 6.036536 6.090264 7.365352 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406260 1.398527 0.000000 29 C 2.783653 2.421256 1.397495 0.000000 30 C 2.409108 2.783379 2.406051 1.384271 0.000000 31 C 3.716824 2.452397 1.433629 2.452449 3.717472 32 H 11.925953 13.247265 13.642536 12.774722 11.400429 33 H 11.073889 12.194521 12.175851 11.024918 9.777109 34 H 6.935796 8.211374 8.676094 7.977203 6.657144 35 H 8.203893 9.059998 8.976195 8.012807 7.035635 36 H 6.270870 7.330384 7.306494 6.208432 4.919351 37 H 2.911416 4.246975 5.288823 5.314739 4.315957 38 H 1.083628 2.128493 3.381935 3.867205 3.397601 39 H 2.144325 1.083696 2.155373 3.403110 3.867072 40 H 3.867479 3.403228 2.154284 1.083831 2.145673 41 H 3.387122 3.865843 3.390212 2.143628 1.082512 42 H 8.631160 9.740287 9.749708 8.644866 7.378685 43 H 8.488204 9.695454 9.922858 8.989149 7.674958 31 32 33 34 35 31 C 0.000000 32 H 15.053011 0.000000 33 H 13.462735 4.166622 0.000000 34 H 10.065840 5.609363 6.087938 0.000000 35 H 10.093722 8.014647 6.978530 4.187666 0.000000 36 H 8.620656 6.899640 4.881566 3.960457 5.187356 37 H 6.628029 9.737478 9.759879 5.030286 7.668837 38 H 4.578991 11.773391 11.294788 6.815475 8.538565 39 H 2.673706 14.052350 13.176281 8.980853 9.948982 40 H 2.673822 13.253017 11.198539 8.598079 8.200228 41 H 4.593331 10.781090 8.887725 6.275294 6.398967 42 H 11.052557 5.198746 2.576489 4.790108 6.250244 43 H 11.278870 4.796619 3.544746 4.768393 7.314377 36 37 38 39 40 36 H 0.000000 37 H 5.545993 0.000000 38 H 6.633238 2.242877 0.000000 39 H 8.333358 4.693197 2.450642 0.000000 40 H 6.517801 6.336518 4.951012 4.298189 0.000000 41 H 4.102210 4.790054 4.290073 4.949539 2.475141 42 H 2.494785 7.476280 8.879618 10.716069 8.892993 43 H 3.195647 6.906982 8.548449 10.578052 9.405909 41 42 43 41 H 0.000000 42 H 6.542469 0.000000 43 H 7.021969 1.774595 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204555 0.0637883 0.0616411 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5815100354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.001913 -0.000949 0.000605 Rot= 1.000000 0.000016 0.000002 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1209 318. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3447 1151. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980322 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003106 0.000022950 -0.000029810 2 9 -0.000022924 0.000000870 0.000001224 3 9 -0.000029071 0.000009843 0.000004389 4 8 -0.000020165 0.000069536 0.000078066 5 1 0.000021313 -0.000020553 -0.000058447 6 7 -0.000043228 -0.000035688 0.000020409 7 7 0.000003932 -0.000001067 0.000006960 8 7 0.000048788 -0.000030277 0.000031573 9 7 -0.000015302 -0.000010461 0.000010234 10 7 0.000060946 -0.000109990 -0.000220666 11 6 0.000036472 0.000050465 -0.000052680 12 6 -0.000006440 -0.000005460 -0.000004973 13 6 -0.000045651 0.000016470 0.000005235 14 6 0.000030583 -0.000094201 -0.000020344 15 6 -0.000015779 0.000058852 0.000019625 16 6 -0.000017302 -0.000056745 -0.000012461 17 6 0.000057819 0.000053020 0.000022445 18 6 -0.000009705 -0.000040445 -0.000027277 19 6 -0.000026207 0.000036322 0.000038524 20 6 0.000047635 -0.000024622 -0.000016404 21 6 -0.000023604 0.000009880 -0.000002445 22 6 0.000004159 -0.000038183 0.000019504 23 6 0.000010019 -0.000002356 0.000015491 24 6 0.000007175 0.000025908 -0.000018028 25 6 -0.000001915 0.000002803 0.000001437 26 6 -0.000006573 0.000018344 0.000016968 27 6 0.000018297 0.000000144 -0.000040602 28 6 -0.000005504 -0.000003648 0.000008676 29 6 -0.000010015 -0.000038739 -0.000006210 30 6 0.000006488 0.000003711 0.000002248 31 6 -0.000061602 0.000129482 0.000233002 32 1 0.000001530 0.000000649 -0.000005931 33 1 0.000010461 -0.000003262 -0.000018178 34 1 -0.000001271 0.000005288 -0.000000387 35 1 -0.000001667 0.000010200 -0.000012062 36 1 -0.000001012 0.000004998 0.000006365 37 1 0.000001486 -0.000005696 -0.000000664 38 1 -0.000004606 -0.000007829 -0.000007636 39 1 -0.000006400 0.000000011 0.000009651 40 1 -0.000000010 0.000008121 0.000006307 41 1 0.000000371 -0.000001989 -0.000004636 42 1 0.000004695 0.000000786 -0.000000870 43 1 0.000006890 -0.000007442 0.000002379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233002 RMS 0.000041199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253503 RMS 0.000021456 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= -6.20D-07 DEPred=-4.97D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.15D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00163 0.00461 0.01025 0.01071 0.01151 Eigenvalues --- 0.01445 0.01520 0.01578 0.01697 0.01777 Eigenvalues --- 0.01804 0.01849 0.01944 0.02050 0.02114 Eigenvalues --- 0.02117 0.02135 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02318 Eigenvalues --- 0.02367 0.02403 0.02498 0.02506 0.02542 Eigenvalues --- 0.02567 0.02632 0.02895 0.03015 0.03435 Eigenvalues --- 0.04625 0.04693 0.05476 0.05777 0.06528 Eigenvalues --- 0.08695 0.08879 0.09229 0.11000 0.12565 Eigenvalues --- 0.12975 0.15624 0.15849 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16067 0.16110 Eigenvalues --- 0.16731 0.17762 0.17961 0.20377 0.21028 Eigenvalues --- 0.22034 0.22772 0.23025 0.23166 0.23354 Eigenvalues --- 0.23963 0.24171 0.24206 0.24692 0.24803 Eigenvalues --- 0.24987 0.25003 0.25568 0.25938 0.26842 Eigenvalues --- 0.29165 0.30150 0.30672 0.31220 0.32192 Eigenvalues --- 0.33249 0.33452 0.34422 0.34796 0.35006 Eigenvalues --- 0.35232 0.35264 0.35329 0.35393 0.35461 Eigenvalues --- 0.35474 0.35498 0.35644 0.35800 0.35848 Eigenvalues --- 0.35948 0.36057 0.36191 0.40367 0.42146 Eigenvalues --- 0.42557 0.42779 0.43930 0.46046 0.46362 Eigenvalues --- 0.46868 0.47578 0.48187 0.48833 0.49731 Eigenvalues --- 0.50279 0.50602 0.51977 0.52338 0.54575 Eigenvalues --- 0.54813 0.56233 0.57507 0.59167 0.62775 Eigenvalues --- 0.63265 0.65187 1.46330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.81339079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41360 -0.05174 -0.32389 -0.16601 0.05060 RFO-DIIS coefs: 0.13191 -0.01222 -0.02817 -0.01342 -0.00067 Iteration 1 RMS(Cart)= 0.00117708 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00003 -0.00009 0.00000 -0.00009 3.29531 R2 3.24068 0.00002 -0.00003 0.00006 0.00003 3.24070 R3 2.54107 0.00002 0.00030 -0.00015 0.00015 2.54122 R4 2.55795 -0.00003 -0.00022 0.00012 -0.00010 2.55784 R5 1.85470 0.00006 -0.00008 0.00015 0.00007 1.85477 R6 2.60615 -0.00005 -0.00008 -0.00004 -0.00012 2.60602 R7 2.55847 -0.00006 0.00006 -0.00013 -0.00007 2.55839 R8 2.49705 -0.00001 0.00023 -0.00015 0.00007 2.49712 R9 2.56047 0.00001 -0.00008 0.00007 -0.00001 2.56046 R10 2.49251 0.00004 -0.00000 0.00006 0.00005 2.49256 R11 2.53129 0.00002 -0.00020 0.00016 -0.00004 2.53125 R12 2.74700 0.00003 0.00000 0.00004 0.00004 2.74704 R13 2.45497 -0.00000 0.00004 -0.00003 0.00001 2.45498 R14 2.60349 -0.00003 -0.00004 -0.00003 -0.00007 2.60341 R15 2.18764 -0.00025 -0.00009 -0.00006 -0.00015 2.18749 R16 2.04202 0.00000 0.00002 -0.00001 0.00001 2.04203 R17 2.04071 -0.00000 0.00001 -0.00002 -0.00001 2.04070 R18 2.86527 0.00002 -0.00023 0.00016 -0.00007 2.86520 R19 2.05056 0.00000 -0.00001 0.00001 -0.00000 2.05056 R20 2.06486 0.00001 0.00008 -0.00004 0.00003 2.06489 R21 2.96363 0.00005 0.00054 0.00000 0.00054 2.96417 R22 2.77250 0.00002 -0.00008 0.00008 -0.00001 2.77249 R23 2.79320 0.00002 -0.00013 0.00003 -0.00010 2.79310 R24 2.77517 0.00001 0.00000 -0.00006 -0.00006 2.77511 R25 2.98699 -0.00000 -0.00020 0.00004 -0.00016 2.98683 R26 2.54032 0.00000 -0.00005 0.00006 0.00001 2.54033 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73246 -0.00003 -0.00019 -0.00002 -0.00020 2.73226 R29 2.54978 -0.00001 0.00013 -0.00001 0.00012 2.54990 R30 2.05730 0.00000 -0.00002 0.00003 0.00001 2.05731 R31 2.52024 0.00003 0.00018 -0.00002 0.00015 2.52039 R32 2.79171 -0.00000 -0.00001 0.00002 0.00002 2.79172 R33 2.04987 0.00001 0.00004 -0.00002 0.00003 2.04989 R34 2.57992 0.00001 -0.00002 0.00003 0.00002 2.57994 R35 2.04002 0.00000 0.00002 -0.00002 0.00001 2.04003 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78656 R37 2.64459 -0.00000 -0.00004 0.00003 -0.00001 2.64459 R38 2.64308 -0.00001 -0.00015 0.00010 -0.00005 2.64303 R39 2.61411 -0.00001 0.00008 -0.00008 -0.00000 2.61411 R40 2.04776 0.00001 0.00002 -0.00000 0.00002 2.04778 R41 2.64283 -0.00000 -0.00006 0.00004 -0.00002 2.64281 R42 2.04789 0.00001 -0.00001 0.00003 0.00002 2.04790 R43 2.64088 -0.00001 -0.00002 -0.00001 -0.00002 2.64086 R44 2.70917 0.00002 0.00002 0.00002 0.00004 2.70921 R45 2.61589 -0.00000 0.00011 -0.00008 0.00003 2.61593 R46 2.04814 0.00001 -0.00003 0.00004 0.00001 2.04815 R47 2.04565 0.00000 0.00004 -0.00002 0.00001 2.04566 A1 1.55370 -0.00001 -0.00001 -0.00003 -0.00004 1.55366 A2 1.86963 0.00000 0.00010 0.00007 0.00018 1.86981 A3 1.79674 0.00002 -0.00010 0.00008 -0.00003 1.79672 A4 1.79620 0.00001 -0.00004 0.00005 0.00001 1.79621 A5 1.90798 -0.00003 0.00012 -0.00015 -0.00002 1.90795 A6 2.09488 0.00003 0.00001 0.00002 0.00003 2.09491 A7 2.28023 0.00000 -0.00015 0.00013 -0.00002 2.28021 A8 1.95482 0.00000 0.00000 -0.00001 -0.00000 1.95481 A9 1.99783 -0.00000 0.00004 -0.00002 0.00001 1.99784 A10 2.15946 -0.00000 -0.00010 0.00004 -0.00006 2.15940 A11 2.12589 0.00001 0.00007 -0.00002 0.00005 2.12594 A12 1.92598 0.00001 -0.00002 0.00005 0.00003 1.92601 A13 2.21223 -0.00003 -0.00009 -0.00007 -0.00015 2.21207 A14 2.14497 0.00001 0.00011 0.00002 0.00012 2.14509 A15 1.93075 0.00006 0.00001 0.00013 0.00014 1.93089 A16 1.88982 -0.00002 -0.00002 0.00001 -0.00001 1.88981 A17 1.90203 -0.00002 -0.00009 -0.00000 -0.00009 1.90194 A18 1.96170 -0.00002 -0.00002 0.00002 0.00001 1.96170 A19 1.87379 -0.00001 0.00019 -0.00018 0.00001 1.87380 A20 1.90497 0.00001 -0.00008 0.00002 -0.00006 1.90491 A21 1.97106 0.00000 0.00011 -0.00004 0.00007 1.97113 A22 2.00481 -0.00001 -0.00013 -0.00001 -0.00015 2.00466 A23 2.00680 -0.00000 -0.00003 0.00004 0.00001 2.00681 A24 2.12683 0.00001 0.00003 0.00003 0.00005 2.12688 A25 2.10851 0.00000 0.00008 0.00000 0.00009 2.10860 A26 2.03155 -0.00002 -0.00022 -0.00006 -0.00028 2.03127 A27 2.15123 0.00002 -0.00021 0.00012 -0.00009 2.15114 A28 1.94726 0.00000 0.00007 0.00005 0.00012 1.94738 A29 2.08051 -0.00000 0.00028 -0.00007 0.00021 2.08072 A30 2.10303 0.00000 0.00009 -0.00008 0.00001 2.10304 A31 2.10032 -0.00002 -0.00004 -0.00006 -0.00010 2.10022 A32 2.08292 0.00001 0.00009 0.00001 0.00010 2.08302 A33 2.09985 0.00001 -0.00005 0.00005 -0.00000 2.09985 A34 2.10744 -0.00001 -0.00023 0.00008 -0.00015 2.10728 A35 2.07254 -0.00002 0.00007 -0.00013 -0.00006 2.07248 A36 2.08689 0.00003 0.00016 0.00002 0.00019 2.08707 A37 2.03552 0.00000 0.00016 0.00004 0.00020 2.03571 A38 2.06125 0.00000 0.00010 -0.00009 0.00001 2.06126 A39 2.17172 -0.00001 -0.00023 0.00005 -0.00018 2.17154 A40 2.12696 -0.00001 -0.00028 -0.00000 -0.00028 2.12668 A41 2.05313 0.00003 -0.00005 -0.00000 -0.00005 2.05308 A42 2.11312 -0.00002 -0.00011 0.00000 -0.00011 2.11301 A43 2.10955 -0.00000 0.00021 0.00001 0.00021 2.10976 A44 2.18936 -0.00002 0.00005 0.00003 0.00007 2.18943 A45 2.02615 0.00001 -0.00015 0.00005 -0.00010 2.02605 A46 2.14581 -0.00001 0.00010 -0.00003 0.00007 2.14588 A47 1.92963 0.00001 -0.00025 0.00009 -0.00016 1.92947 A48 1.94121 -0.00000 0.00004 -0.00008 -0.00004 1.94117 A49 1.98892 0.00001 0.00001 0.00004 0.00005 1.98897 A50 2.19477 0.00000 0.00003 0.00001 0.00004 2.19480 A51 2.09921 -0.00002 -0.00004 -0.00005 -0.00008 2.09913 A52 1.93382 0.00000 0.00003 -0.00001 0.00003 1.93384 A53 2.10021 -0.00000 -0.00021 0.00010 -0.00011 2.10010 A54 2.24915 0.00000 0.00018 -0.00009 0.00009 2.24923 A55 1.99348 -0.00001 -0.00003 0.00000 -0.00003 1.99345 A56 2.07778 -0.00001 0.00000 -0.00002 -0.00002 2.07776 A57 2.21193 0.00001 0.00003 0.00002 0.00005 2.21198 A58 2.12011 0.00001 0.00002 -0.00001 0.00002 2.12013 A59 2.08870 -0.00000 0.00001 -0.00001 0.00000 2.08871 A60 2.07437 -0.00000 -0.00003 0.00001 -0.00002 2.07435 A61 2.10871 0.00000 0.00002 -0.00001 0.00001 2.10872 A62 2.10165 -0.00001 0.00000 -0.00001 -0.00001 2.10164 A63 2.07282 0.00000 -0.00002 0.00002 0.00000 2.07282 A64 2.09022 0.00001 0.00001 0.00001 0.00003 2.09025 A65 2.09865 0.00000 -0.00003 0.00003 0.00001 2.09866 A66 2.09431 -0.00001 0.00001 -0.00005 -0.00003 2.09428 A67 2.09415 -0.00002 -0.00003 -0.00002 -0.00005 2.09410 A68 2.09385 0.00002 0.00005 -0.00000 0.00005 2.09390 A69 2.09518 0.00000 -0.00002 0.00003 0.00001 2.09519 A70 2.09003 0.00001 -0.00002 0.00006 0.00004 2.09007 A71 2.09386 -0.00001 0.00003 -0.00005 -0.00003 2.09384 A72 2.09929 -0.00000 -0.00001 -0.00000 -0.00001 2.09928 A73 2.10888 -0.00001 0.00005 -0.00005 -0.00000 2.10888 A74 2.07658 -0.00000 0.00004 -0.00003 0.00001 2.07660 A75 2.09772 0.00001 -0.00009 0.00008 -0.00001 2.09771 A76 3.14190 -0.00003 -0.00016 -0.00004 -0.00020 3.14170 A77 3.14176 0.00000 -0.00002 -0.00001 -0.00003 3.14172 D1 0.00922 -0.00001 0.00007 -0.00028 -0.00020 0.00902 D2 3.12480 -0.00001 0.00016 -0.00019 -0.00003 3.12477 D3 -0.00794 0.00001 -0.00007 0.00028 0.00021 -0.00773 D4 3.13898 0.00000 0.00016 0.00010 0.00026 3.13924 D5 -0.81449 -0.00000 0.00080 0.00001 0.00082 -0.81367 D6 1.73145 0.00002 0.00082 -0.00002 0.00081 1.73226 D7 2.95264 -0.00000 0.00055 -0.00000 0.00055 2.95318 D8 -0.00823 0.00001 0.00001 0.00024 0.00025 -0.00797 D9 3.13396 0.00000 -0.00002 0.00008 0.00007 3.13402 D10 0.00760 -0.00001 0.00017 -0.00037 -0.00020 0.00740 D11 -3.13193 -0.00000 -0.00011 -0.00001 -0.00011 -3.13205 D12 -0.00027 -0.00000 0.00028 -0.00022 0.00005 -0.00022 D13 3.12768 -0.00001 -0.00076 -0.00007 -0.00084 3.12684 D14 0.00537 -0.00000 -0.00018 -0.00001 -0.00019 0.00518 D15 -3.13680 0.00000 -0.00015 0.00014 -0.00001 -3.13681 D16 -0.00488 0.00001 -0.00029 0.00039 0.00010 -0.00478 D17 3.13474 0.00000 -0.00003 0.00005 0.00002 3.13476 D18 -3.13091 0.00001 0.00090 0.00022 0.00112 -3.12979 D19 0.00872 0.00001 0.00116 -0.00012 0.00103 0.00975 D20 -0.87015 -0.00000 -0.00056 -0.00004 -0.00060 -0.87075 D21 -3.02697 -0.00001 -0.00054 -0.00015 -0.00069 -3.02767 D22 1.18605 0.00001 -0.00038 -0.00018 -0.00056 1.18549 D23 2.25447 -0.00001 -0.00186 0.00015 -0.00171 2.25276 D24 0.09765 -0.00001 -0.00183 0.00003 -0.00180 0.09585 D25 -1.97251 0.00000 -0.00167 0.00000 -0.00167 -1.97418 D26 -0.00778 0.00001 -0.00006 0.00019 0.00013 -0.00765 D27 -3.12493 0.00000 -0.00014 0.00011 -0.00003 -3.12497 D28 0.00145 0.00000 0.00001 0.00003 0.00004 0.00149 D29 -3.14020 -0.00000 0.00000 -0.00008 -0.00008 -3.14029 D30 1.15113 -0.00000 -0.00026 -0.00011 -0.00037 1.15076 D31 -1.34782 -0.00001 -0.00022 -0.00007 -0.00029 -1.34811 D32 -2.65660 -0.00000 -0.00003 -0.00008 -0.00011 -2.65672 D33 -3.01727 0.00001 -0.00028 0.00000 -0.00028 -3.01755 D34 0.76696 -0.00001 -0.00024 0.00005 -0.00019 0.76677 D35 -0.54182 0.00001 -0.00005 0.00003 -0.00002 -0.54184 D36 -0.92228 -0.00000 -0.00026 -0.00008 -0.00034 -0.92262 D37 2.86195 -0.00001 -0.00023 -0.00003 -0.00026 2.86169 D38 1.55317 -0.00000 -0.00004 -0.00005 -0.00009 1.55308 D39 -0.03740 -0.00001 -0.00049 0.00010 -0.00039 -0.03778 D40 -2.56326 -0.00002 0.00014 -0.00010 0.00004 -2.56323 D41 2.45022 0.00000 -0.00045 0.00005 -0.00040 2.44982 D42 -0.07564 -0.00000 0.00018 -0.00016 0.00002 -0.07562 D43 0.10009 0.00001 0.00047 -0.00002 0.00045 0.10054 D44 2.67421 0.00000 0.00033 -0.00004 0.00029 2.67450 D45 -2.36271 0.00001 0.00019 -0.00002 0.00016 -2.36255 D46 0.21141 0.00000 0.00004 -0.00004 0.00000 0.21141 D47 -2.85147 -0.00001 0.00110 -0.00015 0.00095 -2.85052 D48 0.30460 -0.00001 0.00079 0.00010 0.00088 0.30549 D49 -0.25595 0.00000 0.00045 0.00007 0.00052 -0.25543 D50 2.90013 0.00000 0.00015 0.00031 0.00046 2.90058 D51 2.32351 0.00000 0.00120 -0.00013 0.00107 2.32459 D52 -0.80360 0.00000 0.00090 0.00012 0.00101 -0.80259 D53 0.02797 -0.00001 -0.00150 0.00009 -0.00141 0.02656 D54 3.04065 -0.00000 -0.00110 0.00016 -0.00094 3.03971 D55 -2.52372 -0.00000 -0.00081 -0.00007 -0.00089 -2.52461 D56 0.48896 -0.00000 -0.00041 0.00000 -0.00041 0.48855 D57 1.18822 0.00000 -0.00164 0.00012 -0.00152 1.18670 D58 -2.08228 0.00000 -0.00124 0.00019 -0.00105 -2.08333 D59 -0.21546 -0.00001 -0.00063 -0.00006 -0.00069 -0.21615 D60 -2.56697 -0.00000 -0.00049 -0.00001 -0.00050 -2.56747 D61 2.31324 -0.00001 0.00019 -0.00023 -0.00004 2.31320 D62 -0.03827 -0.00001 0.00033 -0.00018 0.00015 -0.03812 D63 3.13285 0.00000 -0.00013 0.00018 0.00005 3.13290 D64 -0.20428 -0.00000 -0.00011 0.00001 -0.00009 -0.20438 D65 -0.02336 0.00000 0.00018 -0.00007 0.00011 -0.02325 D66 2.92269 -0.00000 0.00020 -0.00023 -0.00003 2.92266 D67 -2.84938 -0.00001 -0.00028 -0.00030 -0.00058 -2.84996 D68 0.46733 -0.00000 -0.00039 -0.00030 -0.00069 0.46664 D69 0.48385 -0.00001 -0.00027 -0.00016 -0.00043 0.48342 D70 -2.48263 -0.00000 -0.00038 -0.00016 -0.00054 -2.48317 D71 -0.25716 0.00002 0.00033 0.00023 0.00056 -0.25660 D72 2.69700 0.00002 0.00049 0.00021 0.00071 2.69771 D73 2.76942 -0.00001 0.00047 -0.00007 0.00040 2.76982 D74 -0.23881 -0.00001 0.00005 -0.00015 -0.00010 -0.23891 D75 -0.08738 -0.00001 -0.00003 -0.00029 -0.00031 -0.08770 D76 3.02669 -0.00001 0.00007 -0.00020 -0.00013 3.02656 D77 1.25151 -0.00000 0.00042 -0.00032 0.00010 1.25162 D78 -1.91760 0.00000 0.00051 -0.00023 0.00029 -1.91731 D79 -2.68463 -0.00001 0.00016 -0.00030 -0.00014 -2.68477 D80 0.42944 -0.00000 0.00026 -0.00021 0.00004 0.42948 D81 0.00552 -0.00001 0.00005 -0.00024 -0.00019 0.00533 D82 -3.13601 -0.00000 0.00006 -0.00012 -0.00006 -3.13607 D83 3.14120 -0.00000 -0.00020 -0.00004 -0.00024 3.14096 D84 -0.00033 -0.00000 -0.00019 0.00008 -0.00011 -0.00044 D85 -3.13289 -0.00000 -0.00122 -0.00023 -0.00145 -3.13434 D86 0.00876 -0.00001 -0.00118 -0.00029 -0.00148 0.00728 D87 0.00863 -0.00001 -0.00123 -0.00036 -0.00159 0.00704 D88 -3.13290 -0.00001 -0.00119 -0.00042 -0.00161 -3.13452 D89 -3.14085 -0.00000 -0.00003 -0.00008 -0.00011 -3.14096 D90 0.00150 -0.00000 -0.00009 -0.00010 -0.00019 0.00130 D91 0.00069 -0.00000 -0.00007 -0.00002 -0.00009 0.00060 D92 -3.14015 -0.00000 -0.00013 -0.00004 -0.00017 -3.14032 D93 3.14122 0.00000 0.00000 0.00008 0.00008 3.14131 D94 -0.00043 0.00000 0.00003 0.00006 0.00009 -0.00034 D95 -0.00031 0.00000 0.00004 0.00002 0.00006 -0.00025 D96 3.14122 0.00000 0.00006 -0.00000 0.00006 3.14128 D97 -0.00052 0.00000 0.00004 0.00000 0.00005 -0.00047 D98 3.14149 0.00000 0.00001 -0.00001 0.00000 3.14150 D99 3.14033 0.00000 0.00011 0.00002 0.00013 3.14046 D100 -0.00084 0.00000 0.00008 0.00001 0.00009 -0.00075 D101 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D102 -3.14131 0.00000 -0.00003 0.00003 -0.00000 -3.14131 D103 3.14114 0.00000 0.00003 0.00003 0.00006 3.14120 D104 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D106 -3.14142 -0.00000 -0.00001 -0.00001 -0.00003 -3.14144 D107 -3.14151 -0.00000 0.00000 -0.00002 -0.00002 -3.14153 D108 -0.00014 -0.00000 0.00002 -0.00003 -0.00001 -0.00015 D109 -0.00022 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D110 3.14143 -0.00000 -0.00002 0.00002 -0.00000 3.14143 D111 3.14159 -0.00000 -0.00001 -0.00001 -0.00002 3.14158 D112 0.00006 -0.00000 -0.00003 0.00002 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000254 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.006065 0.000006 NO RMS Displacement 0.001177 0.000004 NO Predicted change in Energy=-1.848326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736369 5.273837 7.320973 2 9 0 -1.121931 7.883122 3.774528 3 9 0 3.839727 9.717648 3.968200 4 8 0 3.137539 5.676106 4.876584 5 1 0 3.372490 5.429492 3.956082 6 7 0 5.313990 7.409108 0.967931 7 7 0 4.489287 6.003377 2.515731 8 7 0 4.994963 7.111947 3.108370 9 7 0 2.018706 7.546067 8.472381 10 7 0 -0.455829 9.377262 15.433782 11 6 0 4.701066 6.231646 1.234005 12 6 0 5.476986 7.935964 2.168767 13 6 0 4.934890 7.255866 4.553653 14 6 0 3.531529 6.984935 5.059656 15 6 0 2.383084 8.044552 4.922901 16 6 0 1.046248 7.522337 4.569660 17 6 0 0.093929 8.351098 4.107762 18 6 0 0.288702 9.781121 4.194782 19 6 0 1.564772 10.219621 4.184395 20 6 0 2.593742 9.395779 4.387757 21 6 0 3.042966 7.612411 6.292570 22 6 0 2.293189 6.925778 7.364406 23 6 0 1.092563 5.480438 8.896960 24 6 0 1.334897 6.742392 9.358089 25 6 0 0.942856 7.292991 10.668640 26 6 0 0.254690 6.519214 11.610006 27 6 0 -0.107191 7.049771 12.835216 28 6 0 0.217381 8.375312 13.140903 29 6 0 0.904898 9.158513 12.209841 30 6 0 1.261595 8.617143 10.986754 31 6 0 -0.155174 8.929624 14.409483 32 1 0 4.403161 5.524890 0.472801 33 1 0 5.926744 8.890128 2.399972 34 1 0 0.837432 6.469263 4.699117 35 1 0 -0.573748 10.402810 4.429117 36 1 0 3.651824 8.416290 6.692282 37 1 0 0.582441 4.665840 9.388496 38 1 0 -0.004029 5.490060 11.390508 39 1 0 -0.640019 6.442163 13.557242 40 1 0 1.156438 10.185722 12.447053 41 1 0 1.794138 9.217481 10.260230 42 1 0 5.282365 8.251024 4.811301 43 1 0 5.595325 6.515852 5.012113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.249335 0.000000 3 F 5.950853 5.293490 0.000000 4 O 2.846073 4.922249 4.201463 0.000000 5 H 3.744811 5.123776 4.313553 0.981501 0.000000 6 N 7.597361 7.037241 4.062563 4.797688 4.076439 7 N 5.585797 6.050106 4.040718 2.740065 1.910809 8 N 5.634102 6.201199 2.977172 2.939090 2.486301 9 N 2.562905 5.661009 5.321610 4.204556 5.168130 10 N 9.352086 11.773460 12.248561 11.750118 12.727078 11 C 6.837982 6.564215 4.513306 4.002702 3.133412 12 C 6.901040 6.791684 3.015455 4.232286 3.729049 13 C 4.670871 6.138857 2.757265 2.414621 2.476656 14 C 3.356189 4.910497 2.958713 1.379049 1.913784 15 C 3.721000 3.691876 2.415060 2.486138 2.958412 16 C 3.619632 2.337392 3.603425 2.806469 3.188711 17 C 4.742559 1.344753 3.989729 4.124346 4.394058 18 C 5.673131 2.401853 3.558813 5.043003 5.338858 19 C 5.859039 3.584074 2.339687 4.857597 5.124969 20 C 5.131203 4.058374 1.353553 3.790862 4.065000 21 C 2.869448 4.874442 3.235669 2.400674 3.214482 22 C 1.743802 5.046462 4.660529 2.909272 3.875620 23 C 1.714907 6.075869 7.056453 4.514824 5.441777 24 C 2.543163 6.205919 6.646595 4.946754 5.920910 25 C 3.989176 7.220830 7.691991 6.401473 7.377952 26 C 4.705544 8.071559 9.026609 7.372966 8.336110 27 C 6.079436 9.155340 10.065769 8.703738 9.673288 28 C 6.767426 9.474439 9.952976 9.171259 10.148571 29 C 6.299451 8.768646 8.766442 8.419530 9.387179 30 C 4.984080 7.631264 7.557644 7.035840 8.002958 31 C 8.196931 10.729960 11.207167 10.597334 11.574494 32 H 7.353384 6.854874 5.487667 4.584536 3.633818 33 H 7.406285 7.251709 2.738570 4.923739 4.574024 34 H 3.018486 2.587076 4.483304 2.439485 2.838968 35 H 6.325016 2.660416 4.490062 6.026243 6.366352 36 H 3.733527 5.620168 3.024808 3.327139 4.060268 37 H 2.444558 6.691221 8.093843 5.282662 6.154564 38 H 4.431349 8.060993 9.366836 7.234312 8.165490 39 H 6.775195 9.900005 11.079109 9.497927 10.455047 40 H 7.123176 9.257733 8.905621 9.031799 9.981442 41 H 4.918831 7.235212 6.635077 6.582530 7.522123 42 H 5.266515 6.498097 2.223288 3.351827 3.512843 43 H 4.665294 6.965814 3.797812 2.600818 2.690051 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184390 1.354938 0.000000 9 N 8.197221 6.630637 6.149731 0.000000 10 N 15.697940 14.237743 13.665965 7.611682 0.000000 11 C 1.353842 1.319007 2.091542 7.830507 15.431207 12 C 1.321421 2.197915 1.339479 7.200505 14.602612 13 C 3.608962 2.433191 1.453673 4.893340 12.326289 14 C 4.483225 2.890037 2.442395 3.774943 11.368586 15 C 4.963446 3.794332 3.314241 3.602785 10.968781 16 C 5.585598 4.287235 4.230383 4.022122 11.123225 17 C 6.164002 5.231208 5.153098 4.837638 11.385692 18 C 6.425927 5.893682 5.518485 5.127010 11.270872 19 C 5.683420 5.395734 4.752018 5.073536 11.460415 20 C 4.800190 4.313463 3.552264 4.520648 11.459272 21 C 5.792294 4.352626 3.768274 2.409374 9.945754 22 C 7.090398 5.402159 5.044610 1.299118 8.870271 23 C 9.187476 7.247847 7.169263 2.303222 7.766132 24 C 9.309804 7.570613 7.252010 1.377667 6.860269 25 C 10.640679 8.983886 8.579629 2.458669 5.385823 26 C 11.817030 10.045086 9.751890 3.743110 4.826441 27 C 13.051850 11.345234 10.983961 4.878532 3.505896 28 C 13.232166 11.694851 11.183609 5.072230 2.591218 29 C 12.201682 10.806410 10.185963 4.220090 3.506170 30 C 10.874653 9.434405 8.847180 2.835929 4.827358 31 C 14.591060 13.099438 12.551614 6.472184 1.157568 32 H 2.150591 2.099983 3.132922 8.588600 16.195107 33 H 2.149332 3.226921 2.128842 7.345299 14.520839 34 H 5.902934 4.280219 4.497620 4.097858 11.196519 35 H 7.457045 6.974983 6.601871 5.588361 11.052978 36 H 6.045280 4.895617 4.043483 2.567706 9.706190 37 H 10.040867 8.017939 8.055668 3.346316 7.734403 38 H 11.857242 9.960675 9.808886 4.102936 5.626946 39 H 13.959799 12.182664 11.890357 5.843222 3.488571 40 H 12.520586 11.279674 10.554306 4.848639 3.489064 41 H 10.099821 8.807472 8.113425 2.457735 5.643893 42 H 3.934630 3.309159 2.068833 4.954992 12.125692 43 H 4.151201 2.778106 2.083268 5.082027 12.386094 11 12 13 14 15 11 C 0.000000 12 C 2.092973 0.000000 13 C 3.481920 2.538520 0.000000 14 C 4.070733 3.611994 1.516201 0.000000 15 C 4.718858 4.143583 2.696310 1.568572 0.000000 16 C 5.113724 5.056364 3.897795 2.589502 1.478045 17 C 5.828916 5.736667 4.983298 3.819633 2.449215 18 C 6.390143 5.867507 5.300261 4.368363 2.816428 19 C 5.868993 4.958151 4.503098 3.885539 2.438432 20 C 4.939504 3.920213 3.176118 2.672651 1.468527 21 C 5.499536 4.799468 2.594289 1.467139 1.580564 22 C 6.622802 6.176706 3.871418 2.617032 2.687132 23 C 8.503322 8.397699 6.064647 4.789255 4.902373 24 C 8.808672 8.382593 6.025464 4.833275 4.739747 25 C 10.210922 9.655029 7.302793 6.185210 5.970981 26 C 11.292226 10.881937 8.499356 7.339050 7.181510 27 C 12.584783 12.072345 9.697904 8.585093 8.354387 28 C 12.902440 12.175559 9.861486 8.844392 8.505011 29 C 11.976912 11.100530 8.858787 7.921412 7.518339 30 C 10.613042 9.797470 7.531996 6.553411 6.193214 31 C 14.298789 13.510873 11.218181 10.236838 9.860088 32 H 1.080593 3.137305 4.464568 4.891902 5.498436 33 H 3.151078 1.079892 2.879745 4.054718 4.431445 34 H 5.195299 5.484464 4.174814 2.766598 2.218254 35 H 7.445200 6.914181 6.345381 5.378917 3.814192 36 H 5.972132 4.901440 2.750741 2.174561 2.208755 37 H 9.268794 9.315298 7.001982 5.728366 5.882138 38 H 11.217951 11.002930 8.617051 7.403682 7.352120 39 H 13.432561 13.013323 10.621033 9.481845 9.287553 40 H 12.406915 11.374168 9.228571 8.394029 7.918467 41 H 9.941739 8.982061 6.802740 5.920199 5.496335 42 H 4.148836 2.668356 1.085109 2.174877 2.908766 43 H 3.892888 3.180462 1.092694 2.116968 3.558564 16 17 18 19 20 16 C 0.000000 17 C 1.344287 0.000000 18 C 2.411746 1.445848 0.000000 19 C 2.773561 2.379208 1.349350 0.000000 20 C 2.436722 2.723751 2.344981 1.333735 0.000000 21 C 2.638828 3.743777 4.085339 3.664288 2.647739 22 C 3.117907 4.180193 4.713541 4.635996 3.879649 23 C 4.785083 5.672246 6.422814 6.700082 6.157625 24 C 4.860112 5.629732 6.081788 6.237874 5.773159 25 C 6.104166 6.699656 6.966315 7.141244 6.826173 26 C 7.155368 7.724333 8.101034 8.399347 8.118293 27 C 8.359016 8.826231 9.070508 9.363766 9.173787 28 C 8.653369 9.034017 9.056184 9.243158 9.127213 29 C 7.814692 8.182498 8.062785 8.122140 8.005841 30 C 6.513376 6.982461 6.959328 6.995137 6.776995 31 C 10.012291 10.320959 10.259736 10.448670 10.402347 32 H 5.660646 6.306336 6.992669 6.623660 5.795227 33 H 5.513406 6.101544 5.983538 4.896786 3.913550 34 H 1.081354 2.108032 3.394682 3.854756 3.427253 35 H 3.307758 2.181417 1.088683 2.160258 3.323976 36 H 3.477600 4.398023 4.405776 3.727906 2.718414 37 H 5.621021 6.458013 7.295688 7.674121 7.171126 38 H 7.194247 7.825185 8.383160 8.761161 8.428617 39 H 9.207981 9.668267 9.983328 10.343140 10.161719 40 H 8.316194 8.604566 8.307626 8.272811 8.224482 41 H 5.984600 6.441598 6.274845 6.162196 5.929342 42 H 4.305121 5.236875 5.259084 4.253103 2.952719 43 H 4.680051 5.869526 6.284128 5.536098 4.206341 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.890016 2.424713 0.000000 24 C 3.615500 2.219623 1.365245 0.000000 25 C 4.864409 3.588343 2.539018 1.474584 0.000000 26 C 6.102842 4.727145 3.023526 2.507546 1.399455 27 C 7.283287 5.975531 4.405914 3.776839 2.419878 28 C 7.447523 6.306984 5.211266 4.269069 2.794605 29 C 6.478877 5.512776 4.953648 3.762316 2.420105 30 C 5.120364 4.128717 3.772894 2.484474 1.398631 31 C 8.823118 7.722887 6.621302 5.702707 4.228255 32 H 6.330686 7.342253 9.051435 9.478655 10.911234 33 H 5.010096 6.458095 8.786703 8.608904 9.785747 34 H 2.951315 3.071059 4.320272 4.693410 6.027010 35 H 4.933498 5.378196 6.853317 6.429336 7.134613 36 H 1.084757 2.125856 4.475450 3.908531 4.940823 37 H 4.931655 3.482947 1.079538 2.208887 2.944587 38 H 6.306942 4.852628 2.724039 2.737112 2.160612 39 H 8.228567 6.869412 5.064088 4.650088 3.401974 40 H 6.932429 6.144326 5.894653 4.629262 3.402390 41 H 4.458491 3.726493 4.039332 2.674103 2.143628 42 H 2.759873 4.148469 6.474813 6.207396 7.352387 43 H 3.058847 4.074975 6.036471 6.090162 7.365168 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406270 1.398517 0.000000 29 C 2.783607 2.421200 1.397483 0.000000 30 C 2.409067 2.783351 2.406080 1.384289 0.000000 31 C 3.716871 2.452440 1.433650 2.452461 3.717519 32 H 11.926266 13.247560 13.642817 12.774942 11.400643 33 H 11.073309 12.193835 12.174952 11.023815 9.776040 34 H 6.935595 8.211298 8.676476 7.977944 6.657904 35 H 8.205717 9.062177 8.979524 8.017127 7.039865 36 H 6.270840 7.330294 7.306284 6.208056 4.918946 37 H 2.911619 4.247187 5.289046 5.314892 4.316072 38 H 1.083639 2.128502 3.381950 3.867169 3.397567 39 H 2.144334 1.083704 2.155351 3.403059 3.867051 40 H 3.867438 3.403177 2.154261 1.083836 2.145687 41 H 3.387099 3.865821 3.390234 2.143644 1.082518 42 H 8.631285 9.740305 9.749451 8.644313 7.378134 43 H 8.488497 9.695602 9.922555 8.988384 7.674175 31 32 33 34 35 31 C 0.000000 32 H 15.053296 0.000000 33 H 13.461784 4.166548 0.000000 34 H 10.066273 5.609635 6.086687 0.000000 35 H 10.097187 8.013498 6.975818 4.187734 0.000000 36 H 8.620437 6.899756 4.880953 3.960356 5.188799 37 H 6.628291 9.737838 9.759388 5.030670 7.671052 38 H 4.579045 11.773736 11.294435 6.814808 8.539359 39 H 2.673733 14.052674 13.175720 8.980534 9.950567 40 H 2.673806 13.253198 11.197241 8.599090 8.205363 41 H 4.593362 10.781279 8.886464 6.276461 6.404199 42 H 11.052259 5.198787 2.576467 4.790062 6.250625 43 H 11.278523 4.796730 3.545463 4.768405 7.314765 36 37 38 39 40 36 H 0.000000 37 H 5.545860 0.000000 38 H 6.633356 2.243064 0.000000 39 H 8.333353 4.693419 2.450658 0.000000 40 H 6.517303 6.336666 4.950981 4.298140 0.000000 41 H 4.101604 4.790153 4.290058 4.949526 2.475146 42 H 2.494808 7.476199 8.880025 10.716255 8.892190 43 H 3.195595 6.906828 8.549206 10.578477 9.404785 41 42 43 41 H 0.000000 42 H 6.541605 0.000000 43 H 7.020723 1.774568 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3204153 0.0637860 0.0616421 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5450768916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000603 -0.000300 0.000203 Rot= 1.000000 0.000003 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2562 1426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2823 2673. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980343 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009257 0.000020595 -0.000009559 2 9 0.000016777 0.000019849 0.000002919 3 9 0.000009493 0.000011779 -0.000011301 4 8 -0.000007082 0.000034820 0.000051766 5 1 0.000014504 -0.000004113 -0.000029440 6 7 0.000013761 -0.000030365 0.000063651 7 7 -0.000005495 -0.000023973 0.000002869 8 7 0.000021912 -0.000017567 0.000038933 9 7 0.000003398 -0.000004890 -0.000004554 10 7 0.000015657 -0.000028696 -0.000051841 11 6 -0.000004661 0.000043310 -0.000035659 12 6 -0.000018896 0.000030726 -0.000062940 13 6 0.000013078 0.000004840 0.000000654 14 6 -0.000018629 -0.000054583 -0.000014287 15 6 0.000007806 0.000031052 -0.000020028 16 6 -0.000002893 -0.000031313 -0.000001229 17 6 -0.000016378 0.000002821 0.000009501 18 6 0.000007553 -0.000004993 -0.000012548 19 6 -0.000005070 0.000014259 0.000020790 20 6 -0.000013539 -0.000020445 0.000010964 21 6 -0.000001626 0.000009824 -0.000005482 22 6 0.000000055 -0.000006925 0.000002788 23 6 -0.000009967 -0.000014234 0.000010032 24 6 0.000001986 0.000003109 -0.000006958 25 6 -0.000003407 -0.000013728 -0.000000011 26 6 -0.000009968 0.000005988 0.000016462 27 6 0.000007709 -0.000013637 -0.000026993 28 6 0.000001487 0.000009254 0.000006139 29 6 -0.000001608 -0.000026400 -0.000015908 30 6 0.000008376 0.000028797 0.000012829 31 6 -0.000018709 0.000033112 0.000054304 32 1 0.000000541 -0.000003699 0.000003143 33 1 0.000004845 -0.000001606 -0.000004112 34 1 0.000001193 0.000006032 0.000000056 35 1 -0.000005876 -0.000000156 -0.000008221 36 1 -0.000002599 -0.000003654 0.000006949 37 1 -0.000001576 0.000001918 0.000005081 38 1 -0.000003428 -0.000001706 -0.000005519 39 1 -0.000004092 0.000000131 0.000004372 40 1 0.000000529 0.000005720 0.000003618 41 1 -0.000001708 -0.000004896 -0.000001062 42 1 0.000002107 -0.000003543 -0.000001246 43 1 -0.000004815 -0.000002816 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063651 RMS 0.000018555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060908 RMS 0.000009244 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= -2.10D-07 DEPred=-1.85D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00431 0.00921 0.01074 0.01166 Eigenvalues --- 0.01441 0.01455 0.01557 0.01696 0.01788 Eigenvalues --- 0.01804 0.01848 0.01939 0.02055 0.02114 Eigenvalues --- 0.02118 0.02127 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02323 Eigenvalues --- 0.02393 0.02435 0.02499 0.02518 0.02537 Eigenvalues --- 0.02610 0.02754 0.02974 0.03093 0.03440 Eigenvalues --- 0.04635 0.04948 0.05510 0.05769 0.06509 Eigenvalues --- 0.08575 0.08877 0.09250 0.11023 0.12457 Eigenvalues --- 0.13010 0.15833 0.15855 0.15955 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16056 0.16107 Eigenvalues --- 0.16844 0.17734 0.17951 0.20422 0.21053 Eigenvalues --- 0.22031 0.22716 0.22948 0.23145 0.23367 Eigenvalues --- 0.23911 0.24170 0.24197 0.24695 0.24841 Eigenvalues --- 0.24991 0.25013 0.25703 0.25937 0.27286 Eigenvalues --- 0.29470 0.30165 0.30940 0.31287 0.32664 Eigenvalues --- 0.33232 0.33363 0.34494 0.34879 0.35009 Eigenvalues --- 0.35225 0.35277 0.35353 0.35400 0.35459 Eigenvalues --- 0.35475 0.35509 0.35658 0.35803 0.35846 Eigenvalues --- 0.35957 0.36058 0.36219 0.40356 0.42045 Eigenvalues --- 0.42179 0.42757 0.44222 0.46017 0.46466 Eigenvalues --- 0.46987 0.47839 0.48112 0.49001 0.49759 Eigenvalues --- 0.50365 0.51280 0.52215 0.52364 0.54492 Eigenvalues --- 0.55494 0.56300 0.57679 0.59849 0.61792 Eigenvalues --- 0.63945 0.65197 1.36315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.40459684D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95287 0.41258 -0.30082 -0.10276 -0.06551 RFO-DIIS coefs: 0.06747 0.06624 -0.03007 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063400 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00001 -0.00007 0.00002 -0.00005 3.29526 R2 3.24070 0.00001 -0.00001 0.00004 0.00002 3.24073 R3 2.54122 -0.00002 0.00019 -0.00015 0.00004 2.54125 R4 2.55784 0.00001 -0.00016 0.00013 -0.00003 2.55781 R5 1.85477 0.00003 -0.00003 0.00008 0.00005 1.85482 R6 2.60602 -0.00003 -0.00004 -0.00003 -0.00007 2.60595 R7 2.55839 -0.00003 0.00002 -0.00007 -0.00005 2.55834 R8 2.49712 -0.00004 0.00012 -0.00012 -0.00001 2.49712 R9 2.56046 0.00002 -0.00006 0.00008 0.00002 2.56048 R10 2.49256 0.00001 0.00001 0.00002 0.00003 2.49259 R11 2.53125 0.00003 -0.00011 0.00012 0.00001 2.53126 R12 2.74704 -0.00000 0.00001 -0.00002 -0.00000 2.74704 R13 2.45498 -0.00001 0.00002 -0.00002 0.00000 2.45498 R14 2.60341 0.00000 -0.00003 0.00000 -0.00003 2.60339 R15 2.18749 -0.00006 -0.00007 -0.00000 -0.00008 2.18741 R16 2.04203 0.00000 0.00000 0.00000 0.00001 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86520 0.00001 -0.00014 0.00012 -0.00002 2.86518 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00004 -0.00003 0.00002 2.06491 R21 2.96417 0.00002 0.00023 -0.00003 0.00020 2.96437 R22 2.77249 -0.00000 -0.00002 0.00001 -0.00001 2.77249 R23 2.79310 0.00001 -0.00001 0.00002 0.00000 2.79310 R24 2.77511 0.00000 0.00003 -0.00004 -0.00001 2.77510 R25 2.98683 0.00000 -0.00012 0.00007 -0.00005 2.98679 R26 2.54033 0.00001 -0.00004 0.00005 0.00001 2.54034 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73226 -0.00001 -0.00008 0.00002 -0.00006 2.73220 R29 2.54990 -0.00001 0.00004 -0.00002 0.00002 2.54992 R30 2.05731 0.00000 -0.00001 0.00002 0.00000 2.05732 R31 2.52039 0.00001 0.00010 -0.00005 0.00005 2.52044 R32 2.79172 -0.00000 -0.00002 0.00002 0.00000 2.79172 R33 2.04989 -0.00000 0.00002 -0.00001 0.00001 2.04990 R34 2.57994 0.00000 -0.00001 0.00002 0.00001 2.57995 R35 2.04003 0.00000 0.00002 -0.00001 0.00000 2.04003 R36 2.78656 -0.00000 -0.00001 0.00001 0.00000 2.78656 R37 2.64459 0.00000 -0.00002 0.00002 -0.00000 2.64458 R38 2.64303 0.00001 -0.00008 0.00007 -0.00001 2.64302 R39 2.61411 -0.00002 0.00004 -0.00004 -0.00001 2.61410 R40 2.04778 0.00000 0.00002 -0.00001 0.00001 2.04779 R41 2.64281 0.00001 -0.00003 0.00003 -0.00000 2.64281 R42 2.04790 0.00000 -0.00000 0.00001 0.00001 2.04791 R43 2.64086 -0.00000 -0.00001 -0.00000 -0.00001 2.64085 R44 2.70921 0.00000 0.00002 0.00000 0.00002 2.70923 R45 2.61593 -0.00001 0.00006 -0.00006 0.00001 2.61593 R46 2.04815 0.00001 -0.00002 0.00003 0.00001 2.04816 R47 2.04566 -0.00000 0.00002 -0.00002 0.00000 2.04567 A1 1.55366 0.00001 0.00000 -0.00001 -0.00001 1.55365 A2 1.86981 -0.00001 0.00007 -0.00004 0.00003 1.86984 A3 1.79672 0.00003 -0.00011 0.00014 0.00003 1.79675 A4 1.79621 -0.00001 -0.00008 0.00007 -0.00001 1.79621 A5 1.90795 -0.00001 0.00009 -0.00010 -0.00000 1.90795 A6 2.09491 0.00000 0.00002 -0.00001 0.00000 2.09491 A7 2.28021 0.00001 -0.00012 0.00011 -0.00001 2.28020 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99784 -0.00000 0.00009 -0.00009 -0.00000 1.99784 A10 2.15940 0.00001 -0.00009 0.00009 0.00000 2.15940 A11 2.12594 -0.00000 0.00000 -0.00000 0.00000 2.12594 A12 1.92601 -0.00001 0.00000 -0.00002 -0.00001 1.92600 A13 2.21207 -0.00000 -0.00009 0.00003 -0.00005 2.21202 A14 2.14509 0.00001 0.00008 -0.00002 0.00007 2.14516 A15 1.93089 0.00000 0.00002 0.00000 0.00002 1.93091 A16 1.88981 -0.00000 -0.00005 0.00004 -0.00000 1.88981 A17 1.90194 0.00000 -0.00004 0.00001 -0.00003 1.90191 A18 1.96170 0.00000 -0.00001 0.00003 0.00001 1.96172 A19 1.87380 -0.00000 0.00013 -0.00013 0.00000 1.87380 A20 1.90491 0.00000 -0.00005 0.00005 -0.00001 1.90490 A21 1.97113 -0.00000 0.00009 -0.00006 0.00003 1.97116 A22 2.00466 -0.00000 -0.00005 0.00004 -0.00001 2.00466 A23 2.00681 -0.00000 -0.00006 0.00002 -0.00004 2.00677 A24 2.12688 0.00001 0.00003 0.00003 0.00006 2.12694 A25 2.10860 0.00000 -0.00001 -0.00001 -0.00002 2.10858 A26 2.03127 -0.00001 -0.00007 -0.00001 -0.00008 2.03119 A27 2.15114 0.00002 -0.00003 0.00007 0.00004 2.15118 A28 1.94738 -0.00000 -0.00001 0.00003 0.00003 1.94741 A29 2.08072 -0.00000 0.00012 -0.00007 0.00005 2.08077 A30 2.10304 0.00000 0.00002 -0.00005 -0.00003 2.10301 A31 2.10022 -0.00001 -0.00003 -0.00003 -0.00006 2.10016 A32 2.08302 0.00000 0.00004 0.00000 0.00004 2.08307 A33 2.09985 0.00001 -0.00001 0.00003 0.00001 2.09987 A34 2.10728 0.00001 -0.00012 0.00009 -0.00003 2.10725 A35 2.07248 -0.00002 0.00001 -0.00007 -0.00006 2.07243 A36 2.08707 0.00001 0.00012 -0.00003 0.00009 2.08717 A37 2.03571 0.00000 0.00002 0.00003 0.00005 2.03577 A38 2.06126 -0.00001 0.00008 -0.00009 -0.00001 2.06125 A39 2.17154 0.00001 -0.00011 0.00007 -0.00003 2.17151 A40 2.12668 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0.00001 2.12014 A59 2.08871 -0.00000 0.00001 -0.00001 -0.00000 2.08870 A60 2.07435 0.00000 -0.00002 0.00001 -0.00001 2.07434 A61 2.10872 -0.00000 0.00001 -0.00000 0.00000 2.10873 A62 2.10164 -0.00000 0.00000 -0.00002 -0.00002 2.10162 A63 2.07282 0.00000 -0.00001 0.00002 0.00001 2.07283 A64 2.09025 0.00000 0.00001 0.00000 0.00002 2.09027 A65 2.09866 0.00000 -0.00002 0.00003 0.00001 2.09867 A66 2.09428 -0.00000 0.00001 -0.00004 -0.00003 2.09425 A67 2.09410 -0.00000 -0.00002 -0.00001 -0.00003 2.09407 A68 2.09390 0.00000 0.00003 -0.00001 0.00002 2.09392 A69 2.09519 0.00000 -0.00001 0.00002 0.00001 2.09520 A70 2.09007 0.00001 -0.00001 0.00004 0.00003 2.09010 A71 2.09384 -0.00001 0.00002 -0.00004 -0.00003 2.09381 A72 2.09928 -0.00000 -0.00001 0.00001 -0.00000 2.09928 A73 2.10888 -0.00001 0.00003 -0.00004 -0.00001 2.10887 A74 2.07660 -0.00000 0.00003 -0.00004 -0.00001 2.07659 A75 2.09771 0.00001 -0.00005 0.00007 0.00002 2.09773 A76 3.14170 -0.00001 0.00012 -0.00023 -0.00011 3.14159 A77 3.14172 0.00000 0.00001 0.00005 0.00006 3.14178 D1 0.00902 0.00000 0.00002 0.00005 0.00008 0.00909 D2 3.12477 0.00000 0.00005 0.00004 0.00009 3.12486 D3 -0.00773 -0.00000 -0.00002 -0.00005 -0.00007 -0.00780 D4 3.13924 0.00000 0.00009 -0.00003 0.00006 3.13930 D5 -0.81367 -0.00000 0.00040 -0.00011 0.00030 -0.81338 D6 1.73226 0.00001 0.00051 -0.00009 0.00043 1.73269 D7 2.95318 0.00000 0.00037 -0.00003 0.00034 2.95352 D8 -0.00797 -0.00001 -0.00007 -0.00014 -0.00021 -0.00819 D9 3.13402 -0.00000 -0.00001 -0.00002 -0.00004 3.13399 D10 0.00740 0.00001 0.00013 0.00017 0.00030 0.00770 D11 -3.13205 0.00000 -0.00003 0.00003 0.00000 -3.13205 D12 -0.00022 0.00000 0.00010 0.00005 0.00015 -0.00007 D13 3.12684 -0.00000 -0.00053 0.00019 -0.00034 3.12650 D14 0.00518 0.00001 -0.00001 0.00006 0.00004 0.00522 D15 -3.13681 -0.00000 -0.00007 -0.00006 -0.00013 -3.13694 D16 -0.00478 -0.00001 -0.00015 -0.00014 -0.00030 -0.00508 D17 3.13476 0.00000 0.00001 -0.00002 -0.00001 3.13475 D18 -3.12979 -0.00001 0.00056 -0.00030 0.00026 -3.12952 D19 0.00975 0.00001 0.00072 -0.00017 0.00055 0.01030 D20 -0.87075 0.00000 0.00000 -0.00008 -0.00007 -0.87082 D21 -3.02767 0.00000 0.00004 -0.00014 -0.00010 -3.02776 D22 1.18549 0.00000 0.00015 -0.00022 -0.00007 1.18542 D23 2.25276 -0.00000 -0.00078 0.00009 -0.00068 2.25208 D24 0.09585 -0.00000 -0.00074 0.00003 -0.00071 0.09514 D25 -1.97418 -0.00000 -0.00063 -0.00006 -0.00069 -1.97487 D26 -0.00765 -0.00000 -0.00002 -0.00004 -0.00006 -0.00771 D27 -3.12497 -0.00000 -0.00005 -0.00003 -0.00007 -3.12504 D28 0.00149 0.00000 0.00001 -0.00000 0.00001 0.00149 D29 -3.14029 -0.00000 -0.00000 -0.00001 -0.00001 -3.14030 D30 1.15076 0.00000 -0.00010 -0.00001 -0.00011 1.15065 D31 -1.34811 -0.00000 -0.00020 -0.00003 -0.00022 -1.34833 D32 -2.65672 -0.00000 -0.00008 -0.00008 -0.00016 -2.65688 D33 -3.01755 0.00000 -0.00016 0.00007 -0.00009 -3.01764 D34 0.76677 -0.00000 -0.00025 0.00005 -0.00020 0.76657 D35 -0.54184 -0.00000 -0.00014 -0.00000 -0.00014 -0.54198 D36 -0.92262 0.00000 -0.00015 0.00006 -0.00009 -0.92271 D37 2.86169 -0.00000 -0.00024 0.00004 -0.00020 2.86149 D38 1.55308 -0.00000 -0.00013 -0.00001 -0.00014 1.55294 D39 -0.03778 -0.00000 -0.00026 0.00010 -0.00016 -0.03794 D40 -2.56323 -0.00001 -0.00005 -0.00009 -0.00013 -2.56336 D41 2.44982 0.00000 -0.00012 0.00009 -0.00003 2.44979 D42 -0.07562 -0.00000 0.00009 -0.00010 -0.00000 -0.07562 D43 0.10054 0.00000 0.00021 -0.00006 0.00015 0.10069 D44 2.67450 -0.00000 0.00010 -0.00009 0.00001 2.67451 D45 -2.36255 0.00001 0.00013 0.00005 0.00018 -2.36237 D46 0.21141 0.00000 0.00003 0.00001 0.00004 0.21145 D47 -2.85052 -0.00001 0.00026 -0.00014 0.00012 -2.85040 D48 0.30549 -0.00001 0.00012 -0.00000 0.00011 0.30560 D49 -0.25543 0.00000 0.00007 0.00004 0.00011 -0.25532 D50 2.90058 0.00000 -0.00008 0.00017 0.00010 2.90068 D51 2.32459 0.00000 0.00029 -0.00012 0.00017 2.32476 D52 -0.80259 0.00000 0.00015 0.00002 0.00017 -0.80242 D53 0.02656 0.00000 -0.00032 0.00015 -0.00017 0.02639 D54 3.03971 0.00000 -0.00021 0.00013 -0.00008 3.03963 D55 -2.52461 -0.00000 -0.00010 -0.00001 -0.00011 -2.52472 D56 0.48855 -0.00000 0.00001 -0.00003 -0.00002 0.48853 D57 1.18670 0.00000 -0.00036 0.00015 -0.00021 1.18649 D58 -2.08333 0.00000 -0.00025 0.00013 -0.00012 -2.08345 D59 -0.21615 0.00000 -0.00022 0.00008 -0.00014 -0.21629 D60 -2.56747 -0.00000 -0.00019 0.00007 -0.00012 -2.56759 D61 2.31320 -0.00000 0.00002 -0.00006 -0.00005 2.31315 D62 -0.03812 -0.00000 0.00005 -0.00008 -0.00003 -0.03814 D63 3.13290 -0.00000 -0.00003 0.00003 -0.00000 3.13290 D64 -0.20438 -0.00000 0.00003 -0.00001 0.00002 -0.20436 D65 -0.02325 -0.00000 0.00012 -0.00011 0.00001 -0.02325 D66 2.92266 -0.00000 0.00018 -0.00015 0.00003 2.92269 D67 -2.84996 -0.00000 -0.00018 -0.00003 -0.00021 -2.85016 D68 0.46664 -0.00000 -0.00013 -0.00013 -0.00026 0.46638 D69 0.48342 -0.00001 -0.00022 -0.00001 -0.00023 0.48319 D70 -2.48317 -0.00001 -0.00017 -0.00011 -0.00028 -2.48345 D71 -0.25660 0.00001 0.00033 0.00001 0.00033 -0.25627 D72 2.69771 0.00001 0.00030 0.00009 0.00039 2.69810 D73 2.76982 -0.00000 -0.00009 -0.00001 -0.00010 2.76972 D74 -0.23891 -0.00001 -0.00021 0.00001 -0.00020 -0.23911 D75 -0.08770 -0.00000 -0.00018 -0.00016 -0.00034 -0.08804 D76 3.02656 -0.00000 -0.00015 -0.00017 -0.00033 3.02623 D77 1.25162 -0.00000 0.00002 -0.00022 -0.00020 1.25142 D78 -1.91731 -0.00001 0.00005 -0.00023 -0.00018 -1.91749 D79 -2.68477 -0.00000 -0.00006 -0.00016 -0.00021 -2.68499 D80 0.42948 -0.00000 -0.00003 -0.00017 -0.00020 0.42928 D81 0.00533 0.00000 0.00001 0.00004 0.00005 0.00538 D82 -3.13607 0.00000 0.00002 0.00005 0.00007 -3.13600 D83 3.14096 -0.00000 -0.00011 0.00002 -0.00009 3.14087 D84 -0.00044 -0.00000 -0.00010 0.00003 -0.00007 -0.00051 D85 -3.13434 -0.00001 -0.00043 -0.00028 -0.00071 -3.13505 D86 0.00728 -0.00001 -0.00042 -0.00029 -0.00071 0.00657 D87 0.00704 -0.00001 -0.00044 -0.00029 -0.00073 0.00631 D88 -3.13452 -0.00001 -0.00043 -0.00030 -0.00073 -3.13525 D89 -3.14096 -0.00000 -0.00001 -0.00004 -0.00005 -3.14101 D90 0.00130 -0.00000 -0.00003 -0.00007 -0.00010 0.00121 D91 0.00060 -0.00000 -0.00002 -0.00003 -0.00005 0.00055 D92 -3.14032 -0.00000 -0.00004 -0.00005 -0.00009 -3.14042 D93 3.14131 0.00000 -0.00000 0.00004 0.00004 3.14135 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00025 0.00000 0.00001 0.00003 0.00004 -0.00021 D96 3.14128 0.00000 0.00002 0.00002 0.00004 3.14132 D97 -0.00047 0.00000 0.00002 0.00001 0.00003 -0.00045 D98 3.14150 -0.00000 0.00001 -0.00001 0.00000 3.14150 D99 3.14046 0.00000 0.00004 0.00003 0.00007 3.14053 D100 -0.00075 0.00000 0.00003 0.00001 0.00004 -0.00071 D101 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D102 -3.14131 -0.00000 -0.00001 0.00001 0.00000 -3.14131 D103 3.14120 0.00000 0.00001 0.00003 0.00004 3.14124 D104 -0.00009 0.00000 -0.00000 0.00003 0.00003 -0.00007 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 D106 -3.14144 -0.00000 -0.00000 -0.00002 -0.00002 -3.14146 D107 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D108 -0.00015 -0.00000 0.00001 -0.00002 -0.00001 -0.00015 D109 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00023 D110 3.14143 -0.00000 -0.00001 0.00001 -0.00000 3.14143 D111 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D112 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003376 0.000006 NO RMS Displacement 0.000634 0.000004 NO Predicted change in Energy=-5.898381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736142 5.273995 7.320844 2 9 0 -1.121933 7.882620 3.773754 3 9 0 3.839334 9.718073 3.968493 4 8 0 3.137596 5.676254 4.876695 5 1 0 3.372953 5.429436 3.956324 6 7 0 5.314006 7.409017 0.968156 7 7 0 4.489904 6.003124 2.516111 8 7 0 4.995231 7.111927 3.108634 9 7 0 2.018603 7.546142 8.472365 10 7 0 -0.455057 9.376913 15.434175 11 6 0 4.701498 6.231394 1.234339 12 6 0 5.476706 7.936139 2.168912 13 6 0 4.934848 7.256122 4.553875 14 6 0 3.531443 6.985097 5.059676 15 6 0 2.382815 8.044655 4.922796 16 6 0 1.046133 7.522183 4.569343 17 6 0 0.093810 8.350805 4.107196 18 6 0 0.288287 9.780846 4.194073 19 6 0 1.564269 10.219645 4.184155 20 6 0 2.593329 9.395923 4.387716 21 6 0 3.042660 7.612606 6.292483 22 6 0 2.292977 6.925900 7.364337 23 6 0 1.092355 5.480555 8.896858 24 6 0 1.334797 6.742468 9.358054 25 6 0 0.942892 7.293018 10.668666 26 6 0 0.253991 6.519506 11.609710 27 6 0 -0.107696 7.049997 12.835000 28 6 0 0.217780 8.375218 13.141109 29 6 0 0.905995 9.158150 12.210347 30 6 0 1.262511 8.616857 10.987170 31 6 0 -0.154571 8.929472 14.409785 32 1 0 4.403897 5.524428 0.473208 33 1 0 5.926104 8.890517 2.399932 34 1 0 0.837430 6.469095 4.698827 35 1 0 -0.574392 10.402411 4.427905 36 1 0 3.651387 8.416583 6.692211 37 1 0 0.582275 4.665921 9.388383 38 1 0 -0.005492 5.490614 11.389858 39 1 0 -0.641100 6.442600 13.556786 40 1 0 1.158225 10.185123 12.447876 41 1 0 1.795593 9.217001 10.260877 42 1 0 5.282155 8.251370 4.811395 43 1 0 5.595308 6.516275 5.012588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.249320 0.000000 3 F 5.950757 5.293485 0.000000 4 O 2.846006 4.922207 4.201615 0.000000 5 H 3.744770 5.124006 4.313939 0.981527 0.000000 6 N 7.597110 7.036831 4.063055 4.797490 4.076221 7 N 5.585722 6.050362 4.041472 2.740062 1.910736 8 N 5.634037 6.201294 2.977827 2.939048 2.486190 9 N 2.562896 5.661548 5.321392 4.204458 5.168107 10 N 9.352082 11.774678 12.248268 11.749996 12.727030 11 C 6.837798 6.564109 4.513962 4.002590 3.133268 12 C 6.900814 6.791201 3.015753 4.232093 3.728831 13 C 4.670831 6.138866 2.757540 2.414603 2.476563 14 C 3.356167 4.910504 2.958824 1.379010 1.913789 15 C 3.720938 3.691857 2.415051 2.486191 2.958684 16 C 3.619560 2.337389 3.603461 2.806445 3.188961 17 C 4.742526 1.344772 3.989689 4.124317 4.394307 18 C 5.673155 2.401802 3.558759 5.043036 5.339144 19 C 5.858994 3.584104 2.339659 4.857713 5.125363 20 C 5.131111 4.058350 1.353536 3.790945 4.065333 21 C 2.869428 4.874499 3.235524 2.400610 3.214493 22 C 1.743774 5.046702 4.660387 2.909185 3.875603 23 C 1.714920 6.076115 7.056292 4.514756 5.441748 24 C 2.543170 6.206437 6.646375 4.946662 5.920879 25 C 3.989188 7.221561 7.691723 6.401373 7.377918 26 C 4.705576 8.071769 9.026280 7.372906 8.336096 27 C 6.079461 9.155769 10.065418 8.703661 9.673264 28 C 6.767459 9.475485 9.952678 9.171165 10.148548 29 C 6.299448 8.770152 8.766194 8.419387 9.387123 30 C 4.984075 7.632696 7.557415 7.035694 8.002900 31 C 8.196975 10.731116 11.206862 10.597245 11.574477 32 H 7.353214 6.854887 5.488388 4.584460 3.633726 33 H 7.406105 7.251074 2.738584 4.923578 4.573840 34 H 3.018430 2.587067 4.483378 2.439467 2.839204 35 H 6.325213 2.660275 4.490029 6.026345 6.366663 36 H 3.733524 5.620239 3.024540 3.327082 4.060252 37 H 2.444562 6.691452 8.093695 5.282591 6.154519 38 H 4.431375 8.060593 9.366470 7.234276 8.165480 39 H 6.775242 9.900130 11.078736 9.497885 10.455047 40 H 7.123175 9.259645 8.905416 9.031644 9.981384 41 H 4.918803 7.237078 6.634912 6.582346 7.522041 42 H 5.266527 6.498078 2.223383 3.351808 3.512764 43 H 4.665240 6.965840 3.798037 2.600855 2.689940 6 7 8 9 10 6 N 0.000000 7 N 2.247631 0.000000 8 N 2.184382 1.354947 0.000000 9 N 8.197051 6.630625 6.149672 0.000000 10 N 15.697784 14.237678 13.665825 7.611670 0.000000 11 C 1.353815 1.319022 2.091554 7.830422 15.431127 12 C 1.321417 2.197924 1.339486 7.200285 14.602358 13 C 3.608950 2.433199 1.453671 4.893175 12.325979 14 C 4.483054 2.890094 2.442402 3.774904 11.368518 15 C 4.963375 3.794708 3.314496 3.602861 10.968934 16 C 5.585346 4.287524 4.230526 4.022419 11.123766 17 C 6.163682 5.231520 5.153239 4.838080 11.386598 18 C 6.425727 5.894092 5.518752 5.127541 11.271894 19 C 5.683556 5.396365 4.752489 5.073735 11.460838 20 C 4.800340 4.314045 3.552720 4.520659 11.459375 21 C 5.792143 4.352692 3.768303 2.409356 9.945720 22 C 7.090215 5.402156 5.044580 1.299118 8.870257 23 C 9.187254 7.247783 7.169195 2.303211 7.766119 24 C 9.309606 7.570568 7.251932 1.377652 6.860257 25 C 10.640489 8.983834 8.579530 2.458651 5.385810 26 C 11.816838 10.045056 9.751852 3.743096 4.826392 27 C 13.051657 11.345190 10.983893 4.878513 3.505839 28 C 13.232001 11.694805 11.183492 5.072228 2.591188 29 C 12.201511 10.806331 10.185777 4.220068 3.506193 30 C 10.874471 9.434326 8.846996 2.835904 4.827378 31 C 14.590905 13.099395 12.551492 6.472190 1.157528 32 H 2.150569 2.100000 3.132938 8.588566 16.195111 33 H 2.149300 3.226949 2.128888 7.345090 14.520581 34 H 5.902634 4.280414 4.497694 4.098145 11.197036 35 H 7.456775 6.975369 6.602156 5.589236 11.054586 36 H 6.045188 4.895682 4.043522 2.567606 9.706032 37 H 10.040622 8.017843 8.055581 3.346312 7.734410 38 H 11.857032 9.960654 9.808902 4.102916 5.626894 39 H 13.959616 12.182646 11.890337 5.843215 3.488466 40 H 12.520434 11.279590 10.554080 4.848625 3.489106 41 H 10.099639 8.807367 8.113175 2.457698 5.643936 42 H 3.934598 3.309169 2.068829 4.954878 12.125424 43 H 4.151331 2.778064 2.083251 5.081682 12.385461 11 12 13 14 15 11 C 0.000000 12 C 2.092971 0.000000 13 C 3.481930 2.538520 0.000000 14 C 4.070663 3.611793 1.516190 0.000000 15 C 4.718996 4.143406 2.696435 1.568677 0.000000 16 C 5.113715 5.056026 3.897836 2.589527 1.478047 17 C 5.828893 5.736241 4.983322 3.819646 2.449178 18 C 6.390232 5.867189 5.300398 4.368471 2.816459 19 C 5.869392 4.958101 4.503328 3.885693 2.438480 20 C 4.939879 3.920194 3.176330 2.672764 1.468520 21 C 5.499483 4.799280 2.594265 1.467136 1.580540 22 C 6.622702 6.176500 3.871333 2.617014 2.687156 23 C 8.503168 8.397482 6.064560 4.789234 4.902354 24 C 8.808553 8.382363 6.025308 4.833236 4.739783 25 C 10.210813 9.654787 7.302585 6.185158 5.971044 26 C 11.292106 10.881740 8.499284 7.339033 7.181420 27 C 12.584665 12.072126 9.697771 8.585057 8.354338 28 C 12.902359 12.175311 9.861222 8.844340 8.505135 29 C 11.976831 11.100231 8.858382 7.921314 7.518595 30 C 10.612953 9.797167 7.531596 6.553310 6.193475 31 C 14.298720 13.510624 11.217899 10.236788 9.860233 32 H 1.080596 3.137305 4.464585 4.891873 5.498650 33 H 3.151064 1.079892 2.879810 4.054536 4.431165 34 H 5.195209 5.484120 4.174836 2.766618 2.218280 35 H 7.445217 6.913850 6.345607 5.379131 3.814315 36 H 5.972114 4.901311 2.750713 2.174559 2.208718 37 H 9.268610 9.315071 7.001893 5.728340 5.882114 38 H 11.217801 11.002769 8.617113 7.403687 7.351873 39 H 13.432448 13.013143 10.620990 9.481841 9.287434 40 H 12.406860 11.373844 9.228065 8.393916 7.918842 41 H 9.941656 8.981709 6.802194 5.920056 5.496757 42 H 4.148831 2.668321 1.085108 2.174875 2.908834 43 H 3.892971 3.180657 1.092702 2.116967 3.558668 16 17 18 19 20 16 C 0.000000 17 C 1.344290 0.000000 18 C 2.411787 1.445817 0.000000 19 C 2.773651 2.379230 1.349361 0.000000 20 C 2.436740 2.723703 2.344969 1.333761 0.000000 21 C 2.638846 3.743813 4.085481 3.664333 2.647689 22 C 3.118038 4.180390 4.713817 4.636089 3.879626 23 C 4.785161 5.672415 6.423022 6.700093 6.157548 24 C 4.860353 5.630125 6.082237 6.238000 5.773126 25 C 6.104500 6.700205 6.966932 7.141438 6.826162 26 C 7.155391 7.724444 8.101184 8.399210 8.118096 27 C 8.359149 8.826510 9.070830 9.363720 9.173631 28 C 8.653843 9.034797 9.057053 9.243482 9.127265 29 C 7.815431 8.183673 8.064115 8.122798 8.006072 30 C 6.514110 6.983602 6.960614 6.995784 6.777228 31 C 10.012814 10.321817 10.260688 10.449041 10.402423 32 H 5.660736 6.306435 6.992866 6.624174 5.795688 33 H 5.512967 6.100959 5.983027 4.896493 3.913325 34 H 1.081350 2.108040 3.394706 3.854842 3.427286 35 H 3.307843 2.181384 1.088685 2.160252 3.324017 36 H 3.477623 4.398066 4.405945 3.727927 2.718325 37 H 5.621080 6.458166 7.295872 7.674123 7.171048 38 H 7.193928 7.824815 8.382822 8.760710 8.428244 39 H 9.207952 9.668304 9.983388 10.342917 10.161471 40 H 8.317157 8.606082 8.309362 8.273763 8.224874 41 H 5.985621 6.443148 6.276624 6.163226 5.929791 42 H 4.305134 5.236860 5.259192 4.253259 2.952845 43 H 4.680097 5.869558 6.284255 5.536291 4.206508 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.890001 2.424694 0.000000 24 C 3.615475 2.219609 1.365249 0.000000 25 C 4.864375 3.588329 2.539029 1.474585 0.000000 26 C 6.102823 4.727136 3.023547 2.507551 1.399453 27 C 7.283255 5.975516 4.405932 3.776840 2.419875 28 C 7.447496 6.306985 5.211298 4.269088 2.794623 29 C 6.478823 5.512755 4.953649 3.762308 2.420094 30 C 5.120306 4.128694 3.772897 2.484468 1.398624 31 C 8.823096 7.722897 6.621346 5.702736 4.228283 32 H 6.330673 7.342190 9.051305 9.478580 10.911180 33 H 5.009916 6.457913 8.786525 8.608697 9.785518 34 H 2.951338 3.071193 4.320378 4.693666 6.027350 35 H 4.933835 5.378714 6.853777 6.430128 7.135655 36 H 1.084762 2.125833 4.475419 3.908448 4.940703 37 H 4.931638 3.482926 1.079540 2.208905 2.944624 38 H 6.306926 4.852610 2.724044 2.737105 2.160604 39 H 8.228554 6.869412 5.064122 4.650102 3.401982 40 H 6.932374 6.144312 5.894661 4.629260 3.402385 41 H 4.458409 3.726457 4.039322 2.674086 2.143618 42 H 2.759887 4.148441 6.474786 6.207296 7.352229 43 H 3.058771 4.074788 6.036295 6.089842 7.364749 26 27 28 29 30 26 C 0.000000 27 C 1.383320 0.000000 28 C 2.406275 1.398516 0.000000 29 C 2.783580 2.421171 1.397476 0.000000 30 C 2.409056 2.783342 2.406098 1.384292 0.000000 31 C 3.716891 2.452462 1.433660 2.452473 3.717546 32 H 11.926172 13.247481 13.642811 12.774963 11.400650 33 H 11.073146 12.193642 12.174702 11.023491 9.775717 34 H 6.935651 8.211457 8.676946 7.978637 6.658591 35 H 8.206187 9.062877 8.980923 8.019110 7.041760 36 H 6.270805 7.330220 7.306138 6.207811 4.918690 37 H 2.911673 4.247240 5.289111 5.314922 4.316102 38 H 1.083644 2.128511 3.381963 3.867148 3.397556 39 H 2.144343 1.083710 2.155336 3.403030 3.867048 40 H 3.867416 3.403150 2.154243 1.083842 2.145692 41 H 3.387088 3.865815 3.390255 2.143660 1.082520 42 H 8.631273 9.740227 9.749224 8.643929 7.377758 43 H 8.488327 9.695320 9.922012 8.987596 7.673408 31 32 33 34 35 31 C 0.000000 32 H 15.053310 0.000000 33 H 13.461526 4.166525 0.000000 34 H 10.066788 5.609629 6.086280 0.000000 35 H 10.098700 8.013595 6.975310 4.187794 0.000000 36 H 8.620286 6.899770 4.880841 3.960384 5.189201 37 H 6.628370 9.737668 9.759210 5.030753 7.671476 38 H 4.579075 11.773576 11.294332 6.814531 8.539215 39 H 2.673733 14.052582 13.175578 8.980545 9.950931 40 H 2.673795 13.253269 11.196868 8.599973 8.207869 41 H 4.593392 10.781318 8.886066 6.277377 6.406684 42 H 11.052009 5.198790 2.576496 4.790068 6.250854 43 H 11.277940 4.796790 3.545761 4.768445 7.314991 36 37 38 39 40 36 H 0.000000 37 H 5.545833 0.000000 38 H 6.633396 2.243098 0.000000 39 H 8.333334 4.693487 2.450685 0.000000 40 H 6.516999 6.336703 4.950965 4.298107 0.000000 41 H 4.101222 4.790169 4.290042 4.949524 2.475169 42 H 2.494828 7.476172 8.880155 10.716271 8.891684 43 H 3.195485 6.906656 8.549298 10.578352 9.403811 41 42 43 41 H 0.000000 42 H 6.541056 0.000000 43 H 7.019707 1.774570 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203821 0.0637849 0.0616426 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5275997018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000162 -0.000130 0.000080 Rot= 1.000000 0.000002 -0.000005 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2086 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2831 2044. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980348 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002563 0.000016142 -0.000002698 2 9 0.000024378 0.000020674 0.000003302 3 9 0.000023584 0.000003717 -0.000011507 4 8 -0.000004692 0.000015695 0.000022663 5 1 0.000006225 0.000001195 -0.000013002 6 7 -0.000009527 -0.000000168 0.000048568 7 7 0.000000234 -0.000019883 -0.000001405 8 7 -0.000008992 0.000004025 0.000029527 9 7 0.000003279 0.000001315 -0.000009197 10 7 -0.000009601 0.000013721 0.000032660 11 6 0.000008067 0.000015305 -0.000019193 12 6 0.000017065 0.000008671 -0.000059847 13 6 0.000020221 0.000003427 -0.000005914 14 6 -0.000026667 -0.000025334 0.000006811 15 6 0.000014334 0.000011392 -0.000029832 16 6 0.000005183 -0.000012370 0.000002018 17 6 -0.000035820 -0.000014875 0.000000345 18 6 0.000009415 0.000006752 -0.000002663 19 6 0.000005986 0.000008423 0.000009045 20 6 -0.000029806 -0.000020928 0.000016409 21 6 0.000007711 0.000009123 0.000000592 22 6 0.000006770 0.000003601 -0.000001909 23 6 -0.000004257 -0.000017938 0.000009085 24 6 -0.000005437 -0.000004814 -0.000002885 25 6 -0.000004320 -0.000015313 -0.000000661 26 6 -0.000009911 -0.000001369 0.000012152 27 6 0.000000622 -0.000016236 -0.000014338 28 6 0.000002441 0.000011714 0.000001456 29 6 0.000002948 -0.000012349 -0.000015348 30 6 0.000007728 0.000030407 0.000014998 31 6 0.000007704 -0.000017411 -0.000034403 32 1 -0.000001580 -0.000002320 0.000005352 33 1 0.000001934 -0.000002094 0.000003125 34 1 0.000002246 0.000003977 0.000000503 35 1 -0.000005654 -0.000003358 -0.000004499 36 1 -0.000003088 -0.000005578 0.000005079 37 1 -0.000000851 0.000003751 0.000005773 38 1 -0.000002935 0.000001602 -0.000002794 39 1 -0.000002503 -0.000000453 0.000000415 40 1 0.000000736 0.000003051 0.000001224 41 1 -0.000002288 -0.000004242 0.000001311 42 1 0.000000714 -0.000001808 -0.000000854 43 1 -0.000009031 0.000001160 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059847 RMS 0.000013902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036830 RMS 0.000006764 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.49D-08 DEPred=-5.90D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00156 0.00382 0.00800 0.01074 0.01161 Eigenvalues --- 0.01448 0.01469 0.01564 0.01692 0.01803 Eigenvalues --- 0.01811 0.01846 0.01938 0.02061 0.02110 Eigenvalues --- 0.02118 0.02122 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02328 Eigenvalues --- 0.02387 0.02417 0.02493 0.02508 0.02536 Eigenvalues --- 0.02606 0.02917 0.03084 0.03408 0.03814 Eigenvalues --- 0.04709 0.05390 0.05512 0.05806 0.06508 Eigenvalues --- 0.08562 0.08945 0.09259 0.11018 0.12498 Eigenvalues --- 0.13073 0.15731 0.15854 0.15941 0.15995 Eigenvalues --- 0.16000 0.16000 0.16007 0.16080 0.16213 Eigenvalues --- 0.16741 0.17752 0.17887 0.20390 0.21091 Eigenvalues --- 0.22020 0.22764 0.22916 0.23182 0.23377 Eigenvalues --- 0.23863 0.24151 0.24346 0.24641 0.24884 Eigenvalues --- 0.24994 0.25019 0.25663 0.25957 0.27406 Eigenvalues --- 0.29587 0.30295 0.31071 0.31250 0.32525 Eigenvalues --- 0.33190 0.33285 0.34530 0.34923 0.34999 Eigenvalues --- 0.35237 0.35280 0.35387 0.35447 0.35472 Eigenvalues --- 0.35488 0.35523 0.35685 0.35790 0.35822 Eigenvalues --- 0.35958 0.36063 0.36231 0.40371 0.42157 Eigenvalues --- 0.42750 0.43634 0.43968 0.46009 0.46538 Eigenvalues --- 0.47018 0.47718 0.48074 0.49024 0.49773 Eigenvalues --- 0.50205 0.51308 0.52241 0.53054 0.53789 Eigenvalues --- 0.55579 0.55764 0.56393 0.58833 0.60473 Eigenvalues --- 0.64162 0.65142 1.50475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.93709413D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81706 -0.64772 -0.23863 -0.02524 0.10042 RFO-DIIS coefs: -0.00589 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074203 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29526 -0.00000 -0.00005 0.00002 -0.00003 3.29522 R2 3.24073 0.00000 0.00003 -0.00001 0.00002 3.24075 R3 2.54125 -0.00003 0.00001 -0.00003 -0.00003 2.54122 R4 2.55781 0.00003 -0.00002 0.00004 0.00002 2.55783 R5 1.85482 0.00001 0.00008 -0.00003 0.00005 1.85486 R6 2.60595 -0.00002 -0.00008 0.00002 -0.00006 2.60589 R7 2.55834 -0.00001 -0.00008 0.00003 -0.00004 2.55830 R8 2.49712 -0.00004 -0.00003 -0.00002 -0.00006 2.49706 R9 2.56048 0.00001 0.00003 0.00000 0.00003 2.56051 R10 2.49259 0.00000 0.00004 -0.00002 0.00002 2.49261 R11 2.53126 0.00003 0.00004 0.00001 0.00005 2.53131 R12 2.74704 -0.00000 0.00001 -0.00003 -0.00002 2.74702 R13 2.45498 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00001 -0.00003 0.00004 0.00000 2.60339 R15 2.18741 0.00004 -0.00010 0.00008 -0.00002 2.18739 R16 2.04203 -0.00000 0.00000 -0.00001 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86518 0.00002 0.00001 0.00001 0.00002 2.86521 R19 2.05056 -0.00000 0.00000 -0.00001 -0.00000 2.05055 R20 2.06491 -0.00001 0.00001 -0.00001 -0.00000 2.06490 R21 2.96437 -0.00000 0.00015 -0.00009 0.00005 2.96442 R22 2.77249 -0.00001 0.00001 -0.00002 -0.00001 2.77248 R23 2.79310 0.00000 0.00002 0.00000 0.00003 2.79313 R24 2.77510 -0.00001 -0.00003 -0.00001 -0.00004 2.77506 R25 2.98679 0.00001 -0.00000 0.00002 0.00001 2.98680 R26 2.54034 0.00001 0.00001 0.00000 0.00001 2.54035 R27 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73220 0.00000 -0.00005 0.00005 -0.00000 2.73220 R29 2.54992 0.00000 0.00001 -0.00001 -0.00000 2.54992 R30 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R31 2.52044 0.00000 0.00005 -0.00003 0.00001 2.52046 R32 2.79172 -0.00000 -0.00000 -0.00000 -0.00000 2.79172 R33 2.04990 -0.00000 0.00001 -0.00001 -0.00000 2.04990 R34 2.57995 -0.00000 0.00001 -0.00001 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04004 R36 2.78656 -0.00000 0.00000 -0.00001 -0.00000 2.78656 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64302 0.00002 0.00000 0.00002 0.00002 2.64304 R39 2.61410 -0.00001 -0.00002 -0.00000 -0.00002 2.61407 R40 2.04779 -0.00000 0.00001 -0.00001 0.00000 2.04780 R41 2.64281 0.00001 0.00000 0.00001 0.00001 2.64283 R42 2.04791 0.00000 0.00002 -0.00001 0.00001 2.04792 R43 2.64085 0.00000 -0.00001 0.00001 -0.00000 2.64084 R44 2.70923 -0.00000 0.00002 -0.00002 0.00000 2.70923 R45 2.61593 -0.00002 -0.00001 -0.00001 -0.00002 2.61591 R46 2.04816 0.00000 0.00002 -0.00001 0.00001 2.04818 R47 2.04567 -0.00000 0.00000 -0.00001 -0.00001 2.04566 A1 1.55365 0.00001 -0.00001 0.00004 0.00003 1.55367 A2 1.86984 -0.00001 0.00001 -0.00004 -0.00002 1.86982 A3 1.79675 0.00002 0.00004 0.00000 0.00005 1.79679 A4 1.79621 -0.00001 0.00001 -0.00003 -0.00002 1.79618 A5 1.90795 -0.00001 -0.00003 0.00004 0.00000 1.90795 A6 2.09491 -0.00000 0.00003 -0.00006 -0.00003 2.09489 A7 2.28020 0.00001 -0.00000 0.00002 0.00002 2.28022 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99784 -0.00000 -0.00001 0.00002 0.00000 1.99784 A10 2.15940 0.00001 0.00001 0.00002 0.00003 2.15943 A11 2.12594 -0.00001 0.00000 -0.00004 -0.00004 2.12591 A12 1.92600 -0.00001 -0.00000 -0.00002 -0.00003 1.92597 A13 2.21202 0.00001 -0.00007 0.00006 -0.00000 2.21202 A14 2.14516 0.00000 0.00007 -0.00004 0.00003 2.14519 A15 1.93091 0.00000 0.00005 -0.00006 -0.00001 1.93091 A16 1.88981 -0.00000 -0.00002 0.00001 -0.00001 1.88980 A17 1.90191 0.00000 -0.00002 0.00002 0.00000 1.90191 A18 1.96172 0.00000 -0.00001 0.00002 0.00001 1.96172 A19 1.87380 -0.00000 -0.00001 -0.00001 -0.00002 1.87378 A20 1.90490 0.00000 -0.00000 0.00002 0.00002 1.90492 A21 1.97116 0.00001 0.00003 -0.00000 0.00003 1.97119 A22 2.00466 -0.00000 0.00001 0.00001 0.00002 2.00467 A23 2.00677 -0.00000 -0.00003 0.00001 -0.00002 2.00675 A24 2.12694 -0.00000 0.00003 -0.00002 0.00000 2.12694 A25 2.10858 -0.00000 -0.00003 -0.00001 -0.00004 2.10854 A26 2.03119 -0.00000 -0.00006 0.00006 0.00000 2.03119 A27 2.15118 0.00000 0.00008 -0.00004 0.00003 2.15122 A28 1.94741 0.00000 0.00003 -0.00002 0.00001 1.94742 A29 2.08077 -0.00000 0.00000 -0.00002 -0.00001 2.08076 A30 2.10301 0.00000 -0.00005 0.00002 -0.00003 2.10298 A31 2.10016 -0.00000 -0.00008 0.00003 -0.00005 2.10011 A32 2.08307 0.00000 0.00005 -0.00003 0.00002 2.08309 A33 2.09987 0.00000 0.00003 -0.00000 0.00003 2.09990 A34 2.10725 0.00001 -0.00001 0.00004 0.00003 2.10728 A35 2.07243 -0.00001 -0.00008 0.00002 -0.00006 2.07236 A36 2.08717 -0.00000 0.00010 -0.00005 0.00005 2.08722 A37 2.03577 0.00000 0.00006 -0.00004 0.00003 2.03579 A38 2.06125 -0.00001 -0.00003 -0.00002 -0.00005 2.06120 A39 2.17151 0.00001 -0.00002 0.00006 0.00004 2.17154 A40 2.12661 -0.00000 -0.00007 0.00004 -0.00003 2.12658 A41 2.05310 -0.00000 0.00002 -0.00002 0.00000 2.05310 A42 2.11296 -0.00000 -0.00005 0.00002 -0.00003 2.11293 A43 2.10981 0.00001 0.00004 -0.00002 0.00001 2.10983 A44 2.18941 -0.00000 -0.00002 -0.00003 -0.00005 2.18936 A45 2.02604 0.00001 0.00002 0.00001 0.00003 2.02607 A46 2.14594 0.00000 0.00004 0.00001 0.00005 2.14600 A47 1.92945 0.00000 -0.00000 0.00005 0.00004 1.92949 A48 1.94113 -0.00000 -0.00004 0.00000 -0.00004 1.94109 A49 1.98899 -0.00001 0.00002 -0.00003 -0.00001 1.98898 A50 2.19481 -0.00000 0.00001 -0.00001 0.00000 2.19481 A51 2.09910 0.00001 -0.00003 0.00004 0.00001 2.09911 A52 1.93383 -0.00001 -0.00001 -0.00003 -0.00004 1.93380 A53 2.10008 0.00001 0.00000 0.00004 0.00005 2.10013 A54 2.24925 -0.00000 0.00001 -0.00002 -0.00001 2.24925 A55 1.99344 0.00001 -0.00000 0.00002 0.00002 1.99346 A56 2.07776 0.00000 -0.00001 0.00001 -0.00000 2.07776 A57 2.21199 -0.00001 0.00001 -0.00003 -0.00002 2.21197 A58 2.12014 -0.00001 0.00001 -0.00001 -0.00001 2.12013 A59 2.08870 0.00000 -0.00000 0.00000 -0.00000 2.08870 A60 2.07434 0.00000 -0.00000 0.00001 0.00001 2.07435 A61 2.10873 -0.00000 0.00000 -0.00001 -0.00000 2.10873 A62 2.10162 0.00000 -0.00002 0.00001 -0.00002 2.10161 A63 2.07283 0.00000 0.00002 0.00000 0.00002 2.07285 A64 2.09027 -0.00000 0.00002 -0.00002 0.00000 2.09027 A65 2.09867 0.00000 0.00002 -0.00000 0.00002 2.09869 A66 2.09425 0.00000 -0.00004 0.00002 -0.00002 2.09423 A67 2.09407 0.00000 -0.00004 0.00003 -0.00001 2.09406 A68 2.09392 -0.00000 0.00002 -0.00002 -0.00000 2.09392 A69 2.09520 0.00000 0.00002 -0.00001 0.00001 2.09521 A70 2.09010 0.00000 0.00004 -0.00002 0.00002 2.09012 A71 2.09381 -0.00000 -0.00004 0.00002 -0.00002 2.09379 A72 2.09928 -0.00000 -0.00000 0.00000 0.00000 2.09928 A73 2.10887 -0.00001 -0.00002 0.00000 -0.00002 2.10885 A74 2.07659 0.00000 -0.00001 -0.00000 -0.00002 2.07657 A75 2.09773 0.00000 0.00003 0.00000 0.00004 2.09776 A76 3.14159 0.00000 -0.00016 0.00010 -0.00006 3.14153 A77 3.14178 0.00000 0.00010 -0.00015 -0.00005 3.14173 D1 0.00909 -0.00000 -0.00000 -0.00009 -0.00009 0.00901 D2 3.12486 -0.00000 0.00002 -0.00007 -0.00005 3.12481 D3 -0.00780 0.00000 0.00001 0.00009 0.00009 -0.00770 D4 3.13930 0.00000 0.00006 0.00006 0.00013 3.13943 D5 -0.81338 0.00000 0.00013 0.00007 0.00020 -0.81318 D6 1.73269 -0.00000 0.00024 0.00004 0.00027 1.73296 D7 2.95352 0.00000 0.00019 0.00008 0.00027 2.95379 D8 -0.00819 0.00000 -0.00017 0.00020 0.00004 -0.00815 D9 3.13399 0.00000 -0.00001 0.00004 0.00004 3.13403 D10 0.00770 -0.00000 0.00019 -0.00027 -0.00008 0.00762 D11 -3.13205 -0.00000 0.00002 -0.00004 -0.00002 -3.13207 D12 -0.00007 -0.00000 0.00006 -0.00012 -0.00006 -0.00013 D13 3.12650 -0.00000 -0.00030 0.00003 -0.00027 3.12622 D14 0.00522 0.00000 0.00007 -0.00005 0.00002 0.00524 D15 -3.13694 0.00000 -0.00009 0.00010 0.00001 -3.13693 D16 -0.00508 0.00000 -0.00017 0.00026 0.00009 -0.00499 D17 3.13475 0.00000 0.00000 0.00004 0.00004 3.13479 D18 -3.12952 0.00000 0.00024 0.00009 0.00033 -3.12919 D19 0.01030 0.00000 0.00041 -0.00013 0.00028 0.01059 D20 -0.87082 -0.00000 0.00007 -0.00019 -0.00012 -0.87094 D21 -3.02776 -0.00000 0.00006 -0.00019 -0.00013 -3.02789 D22 1.18542 -0.00000 0.00008 -0.00023 -0.00015 1.18527 D23 2.25208 0.00000 -0.00037 -0.00001 -0.00038 2.25170 D24 0.09514 0.00000 -0.00038 -0.00000 -0.00039 0.09475 D25 -1.97487 -0.00000 -0.00036 -0.00005 -0.00041 -1.97528 D26 -0.00771 0.00000 -0.00001 0.00006 0.00006 -0.00766 D27 -3.12504 0.00000 -0.00003 0.00005 0.00002 -3.12502 D28 0.00149 0.00000 0.00001 0.00001 0.00002 0.00151 D29 -3.14030 -0.00000 -0.00003 -0.00005 -0.00007 -3.14037 D30 1.15065 0.00000 -0.00014 0.00006 -0.00008 1.15057 D31 -1.34833 0.00000 -0.00025 0.00008 -0.00016 -1.34850 D32 -2.65688 -0.00000 -0.00019 0.00005 -0.00014 -2.65702 D33 -3.01764 0.00000 -0.00013 0.00004 -0.00009 -3.01772 D34 0.76657 0.00000 -0.00024 0.00007 -0.00017 0.76640 D35 -0.54198 -0.00000 -0.00019 0.00004 -0.00014 -0.54212 D36 -0.92271 0.00000 -0.00014 0.00007 -0.00007 -0.92278 D37 2.86149 0.00000 -0.00025 0.00009 -0.00015 2.86134 D38 1.55294 -0.00000 -0.00020 0.00007 -0.00013 1.55282 D39 -0.03794 0.00000 -0.00008 0.00007 -0.00001 -0.03796 D40 -2.56336 -0.00000 -0.00017 0.00007 -0.00010 -2.56346 D41 2.44979 0.00000 0.00003 0.00005 0.00008 2.44987 D42 -0.07562 -0.00000 -0.00005 0.00004 -0.00001 -0.07563 D43 0.10069 -0.00000 0.00008 -0.00002 0.00007 0.10076 D44 2.67451 -0.00000 -0.00002 -0.00006 -0.00007 2.67443 D45 -2.36237 -0.00000 0.00011 -0.00001 0.00011 -2.36226 D46 0.21145 -0.00000 0.00001 -0.00005 -0.00003 0.21141 D47 -2.85040 -0.00000 -0.00004 -0.00008 -0.00012 -2.85053 D48 0.30560 -0.00000 0.00001 -0.00010 -0.00010 0.30550 D49 -0.25532 0.00000 0.00005 -0.00009 -0.00004 -0.25536 D50 2.90068 0.00000 0.00010 -0.00011 -0.00001 2.90067 D51 2.32476 0.00000 0.00000 -0.00011 -0.00010 2.32466 D52 -0.80242 0.00000 0.00006 -0.00013 -0.00007 -0.80249 D53 0.02639 0.00000 0.00003 0.00023 0.00026 0.02664 D54 3.03963 0.00000 0.00012 0.00007 0.00019 3.03982 D55 -2.52472 0.00000 -0.00002 0.00020 0.00018 -2.52454 D56 0.48853 0.00000 0.00007 0.00004 0.00011 0.48864 D57 1.18649 0.00000 0.00000 0.00023 0.00024 1.18672 D58 -2.08345 0.00000 0.00009 0.00007 0.00017 -2.08328 D59 -0.21629 0.00000 -0.00008 0.00015 0.00007 -0.21623 D60 -2.56759 -0.00000 -0.00006 0.00007 0.00002 -2.56757 D61 2.31315 0.00000 -0.00011 0.00012 0.00001 2.31316 D62 -0.03814 0.00000 -0.00008 0.00004 -0.00004 -0.03818 D63 3.13290 -0.00000 0.00005 -0.00007 -0.00002 3.13287 D64 -0.20436 0.00000 0.00006 0.00002 0.00007 -0.20428 D65 -0.02325 -0.00000 -0.00001 -0.00005 -0.00005 -0.02330 D66 2.92269 0.00000 0.00000 0.00004 0.00004 2.92273 D67 -2.85016 0.00000 -0.00025 0.00019 -0.00006 -2.85022 D68 0.46638 -0.00000 -0.00031 0.00017 -0.00013 0.46625 D69 0.48319 -0.00000 -0.00027 0.00010 -0.00016 0.48302 D70 -2.48345 -0.00001 -0.00033 0.00009 -0.00024 -2.48369 D71 -0.25627 0.00000 0.00040 -0.00016 0.00024 -0.25603 D72 2.69810 0.00000 0.00047 -0.00016 0.00031 2.69841 D73 2.76972 -0.00000 -0.00020 -0.00008 -0.00028 2.76944 D74 -0.23911 -0.00000 -0.00029 0.00008 -0.00021 -0.23932 D75 -0.08804 -0.00000 -0.00031 -0.00022 -0.00053 -0.08857 D76 3.02623 -0.00000 -0.00029 -0.00020 -0.00049 3.02574 D77 1.25142 -0.00001 -0.00022 -0.00028 -0.00050 1.25092 D78 -1.91749 -0.00001 -0.00020 -0.00026 -0.00046 -1.91795 D79 -2.68499 -0.00000 -0.00023 -0.00018 -0.00042 -2.68540 D80 0.42928 -0.00000 -0.00021 -0.00017 -0.00038 0.42891 D81 0.00538 -0.00000 -0.00001 -0.00007 -0.00008 0.00529 D82 -3.13600 -0.00000 0.00003 -0.00001 0.00001 -3.13598 D83 3.14087 -0.00000 -0.00008 -0.00005 -0.00012 3.14075 D84 -0.00051 -0.00000 -0.00004 0.00001 -0.00002 -0.00053 D85 -3.13505 -0.00000 -0.00053 -0.00017 -0.00070 -3.13575 D86 0.00657 -0.00000 -0.00054 -0.00016 -0.00070 0.00587 D87 0.00631 -0.00001 -0.00057 -0.00023 -0.00080 0.00551 D88 -3.13525 -0.00001 -0.00059 -0.00022 -0.00081 -3.13606 D89 -3.14101 -0.00000 -0.00005 -0.00000 -0.00006 -3.14106 D90 0.00121 -0.00000 -0.00009 -0.00002 -0.00011 0.00110 D91 0.00055 -0.00000 -0.00004 -0.00001 -0.00005 0.00050 D92 -3.14042 -0.00000 -0.00007 -0.00003 -0.00010 -3.14052 D93 3.14135 0.00000 0.00004 0.00000 0.00005 3.14140 D94 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D95 -0.00021 0.00000 0.00003 0.00001 0.00004 -0.00017 D96 3.14132 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00043 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14053 0.00000 0.00005 0.00002 0.00007 3.14060 D100 -0.00071 0.00000 0.00003 0.00001 0.00005 -0.00066 D101 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D102 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14129 D103 3.14124 0.00000 0.00003 0.00001 0.00004 3.14128 D104 -0.00007 0.00000 0.00002 0.00001 0.00004 -0.00003 D105 0.00033 -0.00000 -0.00002 -0.00001 -0.00002 0.00031 D106 -3.14146 -0.00000 -0.00002 -0.00000 -0.00002 -3.14148 D107 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D108 -0.00015 -0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D109 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003720 0.000006 NO RMS Displacement 0.000742 0.000004 NO Predicted change in Energy=-2.928845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735489 5.274429 7.320535 2 9 0 -1.122057 7.882147 3.772982 3 9 0 3.838845 9.718226 3.968022 4 8 0 3.137709 5.676446 4.876911 5 1 0 3.373490 5.429436 3.956674 6 7 0 5.314165 7.408798 0.968481 7 7 0 4.490693 6.002825 2.516686 8 7 0 4.995533 7.111980 3.108996 9 7 0 2.018317 7.546384 8.472291 10 7 0 -0.453984 9.376319 15.434803 11 6 0 4.702183 6.230974 1.234866 12 6 0 5.476707 7.936212 2.169098 13 6 0 4.934780 7.256546 4.554173 14 6 0 3.531301 6.985356 5.059712 15 6 0 2.382514 8.044734 4.922468 16 6 0 1.045955 7.521994 4.568888 17 6 0 0.093572 8.350473 4.106587 18 6 0 0.287819 9.780552 4.193315 19 6 0 1.563728 10.219570 4.183646 20 6 0 2.592876 9.395971 4.387306 21 6 0 3.042206 7.612979 6.292330 22 6 0 2.292541 6.926238 7.364173 23 6 0 1.091943 5.480813 8.896684 24 6 0 1.334524 6.742672 9.357958 25 6 0 0.942864 7.293088 10.668699 26 6 0 0.253264 6.519777 11.609398 27 6 0 -0.108123 7.050112 12.834830 28 6 0 0.218339 8.374983 13.141440 29 6 0 0.907220 9.157711 12.211002 30 6 0 1.263445 8.616591 10.987676 31 6 0 -0.153690 8.929066 14.410287 32 1 0 4.404875 5.523727 0.473881 33 1 0 5.925731 8.890818 2.399904 34 1 0 0.837401 6.468889 4.698424 35 1 0 -0.575054 10.401987 4.426786 36 1 0 3.650744 8.417083 6.692086 37 1 0 0.581929 4.666154 9.388237 38 1 0 -0.007037 5.491182 11.389116 39 1 0 -0.642078 6.442890 13.556362 40 1 0 1.160193 10.184417 12.448923 41 1 0 1.797038 9.216565 10.261622 42 1 0 5.281820 8.251936 4.811503 43 1 0 5.595267 6.516947 5.013241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248895 0.000000 3 F 5.950696 5.293370 0.000000 4 O 2.845898 4.922335 4.201625 0.000000 5 H 3.744681 5.124400 4.313977 0.981551 0.000000 6 N 7.596778 7.036635 4.062914 4.797273 4.075952 7 N 5.585577 6.050876 4.041719 2.740028 1.910624 8 N 5.633964 6.201527 2.977981 2.939012 2.486069 9 N 2.562872 5.661996 5.321622 4.204339 5.168052 10 N 9.352039 11.776118 12.248769 11.749825 12.726935 11 C 6.837516 6.564311 4.514025 4.002446 3.133070 12 C 6.900659 6.791100 3.015674 4.231986 3.728656 13 C 4.670868 6.138966 2.757628 2.414610 2.476482 14 C 3.356118 4.910565 2.958876 1.378976 1.913761 15 C 3.720747 3.691851 2.415045 2.486199 2.958813 16 C 3.619194 2.337403 3.603430 2.806486 3.189204 17 C 4.742088 1.344758 3.989614 4.124389 4.394631 18 C 5.672777 2.401744 3.558711 5.043101 5.339435 19 C 5.858668 3.584080 2.339657 4.857778 5.125635 20 C 5.130892 4.058298 1.353546 3.790966 4.065489 21 C 2.869413 4.874490 3.235599 2.400561 3.214483 22 C 1.743756 5.046771 4.660482 2.909083 3.875554 23 C 1.714932 6.076227 7.056405 4.514643 5.441672 24 C 2.543149 6.206864 6.646574 4.946524 5.920797 25 C 3.989165 7.222313 7.692013 6.401225 7.377833 26 C 4.705553 8.071987 9.026466 7.372761 8.335996 27 C 6.079425 9.156279 10.065668 8.703497 9.673153 28 C 6.767430 9.476685 9.953088 9.171001 10.148455 29 C 6.299411 8.771842 8.766717 8.419215 9.387037 30 C 4.984054 7.634254 7.557898 7.035536 8.002826 31 C 8.196948 10.732476 11.207320 10.597080 11.574387 32 H 7.352852 6.855158 5.488463 4.584289 3.633523 33 H 7.406011 7.250798 2.738374 4.923496 4.573689 34 H 3.018072 2.587125 4.483341 2.439517 2.839437 35 H 6.324891 2.660124 4.490044 6.026438 6.366966 36 H 3.733554 5.620227 3.024711 3.327034 4.060220 37 H 2.444605 6.691583 8.093804 5.282496 6.154453 38 H 4.431335 8.060117 9.366501 7.234125 8.165352 39 H 6.775225 9.900322 11.078933 9.497742 10.454946 40 H 7.123154 9.261807 8.906076 9.031486 9.981324 41 H 4.918762 7.239077 6.635513 6.582169 7.521962 42 H 5.266617 6.498069 2.223430 3.351811 3.512686 43 H 4.665334 6.965950 3.798116 2.600888 2.689853 6 7 8 9 10 6 N 0.000000 7 N 2.247622 0.000000 8 N 2.184360 1.354961 0.000000 9 N 8.196872 6.630570 6.149591 0.000000 10 N 15.697679 14.237557 13.665650 7.611669 0.000000 11 C 1.353792 1.319031 2.091552 7.830311 15.431055 12 C 1.321388 2.197960 1.339513 7.200186 14.602257 13 C 3.608919 2.433183 1.453660 4.892997 12.325596 14 C 4.482865 2.890118 2.442397 3.774860 11.368453 15 C 4.963164 3.794944 3.314601 3.603088 10.969413 16 C 5.585102 4.287847 4.230670 4.022765 11.124587 17 C 6.163525 5.232008 5.153472 4.838448 11.387742 18 C 6.425645 5.894613 5.519021 5.127940 11.273186 19 C 5.683617 5.396927 4.752817 5.073959 11.461709 20 C 4.800274 4.314438 3.552950 4.520862 11.459970 21 C 5.791964 4.352723 3.768303 2.409360 9.945729 22 C 7.089990 5.402102 5.044522 1.299117 8.870251 23 C 9.186984 7.247646 7.169104 2.303228 7.766071 24 C 9.309382 7.570455 7.251821 1.377654 6.860240 25 C 10.640295 8.983718 8.579396 2.458651 5.385795 26 C 11.816606 10.044922 9.751751 3.743096 4.826360 27 C 13.051441 11.345044 10.983761 4.878502 3.505811 28 C 13.231851 11.694680 11.183322 5.072223 2.591178 29 C 12.201399 10.806218 10.185571 4.220056 3.506217 30 C 10.874344 9.434223 8.846804 2.835901 4.827389 31 C 14.590778 13.099272 12.551314 6.472188 1.157516 32 H 2.150565 2.099988 3.132930 8.588443 16.195065 33 H 2.149271 3.226991 2.128930 7.345017 14.520505 34 H 5.902315 4.280624 4.497768 4.098491 11.197797 35 H 7.456671 6.975880 6.602436 5.589826 11.056360 36 H 6.045102 4.895725 4.043549 2.567502 9.705876 37 H 10.040341 8.017690 8.055485 3.346325 7.734321 38 H 11.856731 9.960490 9.808827 4.102899 5.626867 39 H 13.959389 12.182506 11.890240 5.843216 3.488398 40 H 12.520387 11.279507 10.553859 4.848628 3.489136 41 H 10.099538 8.807266 8.112935 2.457677 5.643972 42 H 3.934557 3.309164 2.068814 4.954758 12.125105 43 H 4.151445 2.777983 2.083242 5.081274 12.384603 11 12 13 14 15 11 C 0.000000 12 C 2.092967 0.000000 13 C 3.481910 2.538545 0.000000 14 C 4.070566 3.611700 1.516202 0.000000 15 C 4.719004 4.143290 2.696469 1.568704 0.000000 16 C 5.113750 5.055900 3.897902 2.589562 1.478061 17 C 5.829095 5.736167 4.983402 3.819682 2.449161 18 C 6.390503 5.867162 5.300478 4.368517 2.816464 19 C 5.869762 4.958178 4.503420 3.885740 2.438479 20 C 4.940067 3.920182 3.176397 2.672796 1.468499 21 C 5.499401 4.799199 2.594238 1.467131 1.580548 22 C 6.622551 6.176388 3.871257 2.616976 2.687202 23 C 8.502943 8.397354 6.064489 4.789203 4.902414 24 C 8.808382 8.382239 6.025136 4.833182 4.739960 25 C 10.210670 9.654665 7.302339 6.185098 5.971326 26 C 11.291909 10.881631 8.499154 7.338983 7.181520 27 C 12.584483 12.072007 9.697565 8.584991 8.354522 28 C 12.902253 12.175189 9.860876 8.844270 8.505541 29 C 11.976774 11.100095 8.857918 7.921230 7.519172 30 C 10.612888 9.797030 7.531161 6.553232 6.194036 31 C 14.298634 13.510509 11.217524 10.236720 9.860684 32 H 1.080596 3.137302 4.464553 4.891761 5.498667 33 H 3.151055 1.079892 2.879879 4.054462 4.430979 34 H 5.195131 5.483948 4.174893 2.766652 2.218301 35 H 7.445464 6.913827 6.345730 5.379230 3.814387 36 H 5.972089 4.901306 2.750685 2.174570 2.208756 37 H 9.268367 9.314940 7.001830 5.728318 5.882177 38 H 11.217524 11.002652 8.617106 7.403631 7.351743 39 H 13.432249 13.013044 10.620866 9.481795 9.287529 40 H 12.406873 11.373721 9.227514 8.393842 7.919586 41 H 9.941627 8.981548 6.801623 5.919952 5.497503 42 H 4.148807 2.668327 1.085107 2.174891 2.908818 43 H 3.893007 3.180805 1.092700 2.116961 3.558674 16 17 18 19 20 16 C 0.000000 17 C 1.344296 0.000000 18 C 2.411827 1.445815 0.000000 19 C 2.773701 2.379248 1.349360 0.000000 20 C 2.436745 2.723672 2.344956 1.333768 0.000000 21 C 2.638854 3.743770 4.085448 3.664255 2.647654 22 C 3.118096 4.180404 4.713848 4.636050 3.879629 23 C 4.785222 5.672453 6.423088 6.700084 6.157577 24 C 4.860639 5.630443 6.082586 6.238178 5.773285 25 C 6.104975 6.700797 6.967579 7.141826 6.826460 26 C 7.155528 7.724579 8.101366 8.399260 8.118182 27 C 8.359448 8.826883 9.071266 9.363949 9.173828 28 C 8.654547 9.035748 9.058112 9.244168 9.127743 29 C 7.816439 8.185060 8.065662 8.123854 8.006774 30 C 6.515081 6.984899 6.962039 6.996752 6.777883 31 C 10.013598 10.322895 10.261895 10.449838 10.402969 32 H 5.660786 6.306693 6.993203 6.624606 5.795905 33 H 5.512748 6.100723 5.982809 4.896365 3.913167 34 H 1.081344 2.108058 3.394744 3.854887 3.427287 35 H 3.307903 2.181352 1.088687 2.160274 3.324065 36 H 3.477654 4.398035 4.405924 3.727850 2.718330 37 H 5.621145 6.458214 7.295944 7.674121 7.171080 38 H 7.193643 7.824378 8.382433 8.760351 8.428064 39 H 9.208073 9.668418 9.983554 10.342954 10.161555 40 H 8.318443 8.607881 8.311390 8.275197 8.225807 41 H 5.986895 6.444871 6.278548 6.164596 5.930694 42 H 4.305140 5.236843 5.259169 4.253233 2.952826 43 H 4.680151 5.869624 6.284298 5.536330 4.206534 21 22 23 24 25 21 C 0.000000 22 C 1.477315 0.000000 23 C 3.890028 2.424722 0.000000 24 C 3.615479 2.219610 1.365251 0.000000 25 C 4.864378 3.588327 2.539016 1.474583 0.000000 26 C 6.102827 4.727133 3.023516 2.507546 1.399454 27 C 7.283248 5.975502 4.405889 3.776823 2.419863 28 C 7.447495 6.306979 5.211272 4.269080 2.794617 29 C 6.478815 5.512743 4.953626 3.762295 2.420080 30 C 5.120302 4.128692 3.772899 2.484472 1.398635 31 C 8.823098 7.722893 6.621320 5.702730 4.228279 32 H 6.330576 7.342011 9.051020 9.478381 10.911025 33 H 5.009847 6.457833 8.786455 8.608613 9.785431 34 H 2.951381 3.071290 4.320471 4.693969 6.027819 35 H 4.933902 5.378864 6.853964 6.430671 7.136582 36 H 1.084761 2.125802 4.475421 3.908376 4.940590 37 H 4.931672 3.482960 1.079541 2.208901 2.944595 38 H 6.306912 4.852588 2.723983 2.737082 2.160597 39 H 8.228561 6.869412 5.064092 4.650099 3.401981 40 H 6.932381 6.144316 5.894655 4.629262 3.402384 41 H 4.458386 3.726436 4.039314 2.674074 2.143616 42 H 2.759888 4.148420 6.474789 6.207195 7.352052 43 H 3.058672 4.074605 6.036111 6.089454 7.364201 26 27 28 29 30 26 C 0.000000 27 C 1.383308 0.000000 28 C 2.406275 1.398524 0.000000 29 C 2.783573 2.421168 1.397474 0.000000 30 C 2.409073 2.783350 2.406101 1.384282 0.000000 31 C 3.716889 2.452470 1.433662 2.452481 3.717551 32 H 11.925926 13.247266 13.642719 12.774954 11.400625 33 H 11.073097 12.193575 12.174605 11.023354 9.775578 34 H 6.935803 8.211756 8.677612 7.979566 6.659491 35 H 8.206557 9.063570 8.982395 8.021184 7.043649 36 H 6.270773 7.330143 7.305980 6.207567 4.918444 37 H 2.911614 4.247168 5.289059 5.314875 4.316089 38 H 1.083647 2.128515 3.381973 3.867144 3.397567 39 H 2.144346 1.083713 2.155333 3.403023 3.867059 40 H 3.867416 3.403148 2.154233 1.083848 2.145689 41 H 3.387093 3.865819 3.390266 2.143671 1.082517 42 H 8.631229 9.740105 9.748940 8.643503 7.377358 43 H 8.488009 9.694854 9.921253 8.986612 7.672487 31 32 33 34 35 31 C 0.000000 32 H 15.053247 0.000000 33 H 13.461431 4.166517 0.000000 34 H 10.067523 5.609543 6.086053 0.000000 35 H 10.100364 8.013898 6.975105 4.187848 0.000000 36 H 8.620120 6.899731 4.880862 3.960435 5.189296 37 H 6.628313 9.737356 9.759140 5.030852 7.671662 38 H 4.579086 11.773206 11.294299 6.814275 8.538892 39 H 2.673720 14.052327 13.175546 8.980679 9.951287 40 H 2.673788 13.253362 11.196720 8.601138 8.210549 41 H 4.593410 10.781360 8.885878 6.278518 6.409162 42 H 11.051694 5.198761 2.576548 4.790084 6.250896 43 H 11.277114 4.796801 3.545983 4.768513 7.315075 36 37 38 39 40 36 H 0.000000 37 H 5.545839 0.000000 38 H 6.633427 2.243004 0.000000 39 H 8.333310 4.693426 2.450711 0.000000 40 H 6.516708 6.336672 4.950967 4.298096 0.000000 41 H 4.100852 4.790149 4.290036 4.949533 2.475196 42 H 2.494849 7.476182 8.880246 10.716239 8.891146 43 H 3.195342 6.906489 8.549257 10.578038 9.402637 41 42 43 41 H 0.000000 42 H 6.540490 0.000000 43 H 7.018546 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203557 0.0637826 0.0616424 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5185592104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000151 -0.000029 -0.000007 Rot= 1.000000 0.000000 -0.000007 -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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3042 2999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1995 1911. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980352 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002303 0.000005572 2 9 0.000015131 0.000011320 0.000002677 3 9 0.000017484 0.000002613 -0.000005009 4 8 -0.000001595 -0.000001517 -0.000006238 5 1 -0.000001871 0.000000669 0.000002426 6 7 0.000008146 0.000000219 0.000013315 7 7 0.000001844 0.000003802 -0.000007992 8 7 0.000000613 0.000006769 0.000016776 9 7 0.000003535 0.000003435 -0.000001811 10 7 -0.000014104 0.000026004 0.000057908 11 6 -0.000004028 -0.000006093 -0.000007788 12 6 -0.000003733 0.000002656 -0.000024814 13 6 0.000017936 0.000000455 -0.000004965 14 6 -0.000018519 0.000001589 0.000016217 15 6 0.000013347 -0.000006056 -0.000023942 16 6 0.000005129 0.000006327 0.000002219 17 6 -0.000023609 -0.000016699 -0.000005416 18 6 0.000006276 0.000009479 0.000003823 19 6 0.000009201 0.000005167 -0.000000107 20 6 -0.000024339 -0.000015122 0.000010341 21 6 0.000006722 0.000006371 0.000007748 22 6 -0.000000623 0.000007043 -0.000005249 23 6 -0.000005617 -0.000005885 -0.000003537 24 6 -0.000000928 -0.000005391 0.000001960 25 6 -0.000001755 -0.000006867 -0.000000374 26 6 -0.000006654 -0.000004186 0.000001892 27 6 -0.000003360 -0.000008468 0.000000906 28 6 0.000003681 0.000004970 -0.000000841 29 6 0.000003715 0.000002151 -0.000006229 30 6 0.000003962 0.000012951 0.000008506 31 6 0.000009985 -0.000031650 -0.000062216 32 1 -0.000000232 -0.000000624 0.000002595 33 1 -0.000000037 -0.000002775 0.000006264 34 1 0.000001679 0.000001324 -0.000000255 35 1 -0.000002018 -0.000002198 -0.000000555 36 1 -0.000003363 -0.000003298 0.000002863 37 1 -0.000000645 0.000003146 0.000001421 38 1 -0.000003116 0.000003216 -0.000000229 39 1 -0.000001131 -0.000000581 -0.000002167 40 1 0.000000535 -0.000000567 -0.000000359 41 1 -0.000001376 -0.000001835 0.000001756 42 1 0.000000055 -0.000001663 0.000001436 43 1 -0.000006827 0.000002103 0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062216 RMS 0.000011268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065091 RMS 0.000005598 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= -3.75D-08 DEPred=-2.93D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00153 0.00301 0.00673 0.01064 0.01137 Eigenvalues --- 0.01447 0.01523 0.01567 0.01706 0.01803 Eigenvalues --- 0.01812 0.01851 0.01959 0.02050 0.02107 Eigenvalues --- 0.02118 0.02124 0.02170 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02329 Eigenvalues --- 0.02396 0.02468 0.02482 0.02510 0.02540 Eigenvalues --- 0.02639 0.02974 0.03188 0.03502 0.04482 Eigenvalues --- 0.04712 0.05462 0.05717 0.05857 0.06526 Eigenvalues --- 0.08677 0.08998 0.09246 0.10891 0.12618 Eigenvalues --- 0.13027 0.15382 0.15854 0.15976 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16086 0.16211 Eigenvalues --- 0.16654 0.17706 0.17879 0.20339 0.21157 Eigenvalues --- 0.22031 0.22802 0.22945 0.23320 0.23497 Eigenvalues --- 0.23796 0.24116 0.24348 0.24696 0.24965 Eigenvalues --- 0.25001 0.25091 0.25610 0.25978 0.27522 Eigenvalues --- 0.29217 0.30296 0.30885 0.31266 0.32443 Eigenvalues --- 0.33271 0.33411 0.34454 0.34947 0.34998 Eigenvalues --- 0.35239 0.35288 0.35347 0.35393 0.35471 Eigenvalues --- 0.35477 0.35552 0.35665 0.35813 0.35907 Eigenvalues --- 0.35960 0.36141 0.36259 0.40392 0.42155 Eigenvalues --- 0.42747 0.43438 0.45897 0.46150 0.46661 Eigenvalues --- 0.46965 0.47415 0.48137 0.49111 0.49598 Eigenvalues --- 0.49965 0.50898 0.51971 0.52304 0.54254 Eigenvalues --- 0.54855 0.55997 0.56848 0.58698 0.60841 Eigenvalues --- 0.64749 0.65255 1.56888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.02878641D-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: 1.63479 -0.32721 -0.30759 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079390 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 0.00001 -0.00004 0.00003 -0.00001 3.29521 R2 3.24075 -0.00000 0.00002 -0.00001 0.00001 3.24076 R3 2.54122 -0.00002 -0.00001 -0.00003 -0.00003 2.54119 R4 2.55783 0.00002 0.00000 0.00003 0.00004 2.55787 R5 1.85486 -0.00000 0.00004 -0.00002 0.00003 1.85489 R6 2.60589 0.00000 -0.00006 0.00003 -0.00004 2.60585 R7 2.55830 0.00000 -0.00004 0.00001 -0.00003 2.55827 R8 2.49706 -0.00001 -0.00004 -0.00000 -0.00004 2.49702 R9 2.56051 0.00000 0.00002 -0.00000 0.00002 2.56053 R10 2.49261 -0.00000 0.00002 -0.00001 0.00001 2.49262 R11 2.53131 0.00001 0.00004 0.00000 0.00004 2.53135 R12 2.74702 0.00000 -0.00001 0.00002 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00001 -0.00001 0.00001 0.00001 2.60340 R15 2.18739 0.00007 -0.00004 0.00005 0.00001 2.18740 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86521 0.00001 0.00001 0.00004 0.00005 2.86525 R19 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R20 2.06490 -0.00001 0.00000 -0.00001 -0.00001 2.06489 R21 2.96442 -0.00001 0.00009 -0.00008 0.00001 2.96443 R22 2.77248 0.00000 -0.00001 0.00001 -0.00000 2.77248 R23 2.79313 -0.00000 0.00002 -0.00001 0.00000 2.79313 R24 2.77506 -0.00001 -0.00003 -0.00002 -0.00004 2.77502 R25 2.98680 0.00001 -0.00000 0.00005 0.00004 2.98684 R26 2.54035 0.00000 0.00001 0.00000 0.00001 2.54036 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73220 0.00001 -0.00002 0.00002 0.00000 2.73220 R29 2.54992 0.00000 0.00001 0.00000 0.00001 2.54993 R30 2.05732 0.00000 0.00000 0.00000 0.00001 2.05733 R31 2.52046 -0.00000 0.00002 -0.00001 0.00001 2.52047 R32 2.79172 0.00000 -0.00000 0.00000 0.00000 2.79172 R33 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04004 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64304 0.00001 0.00001 0.00002 0.00003 2.64306 R39 2.61407 -0.00001 -0.00002 -0.00000 -0.00002 2.61405 R40 2.04780 -0.00000 0.00001 -0.00001 -0.00000 2.04779 R41 2.64283 0.00001 0.00001 0.00001 0.00002 2.64284 R42 2.04792 -0.00000 0.00001 -0.00000 0.00000 2.04793 R43 2.64084 0.00000 -0.00001 0.00001 0.00000 2.64084 R44 2.70923 -0.00000 0.00001 -0.00001 -0.00000 2.70923 R45 2.61591 -0.00001 -0.00001 -0.00001 -0.00002 2.61589 R46 2.04818 0.00000 0.00001 -0.00000 0.00001 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00001 2.04565 A1 1.55367 0.00000 0.00001 0.00000 0.00002 1.55369 A2 1.86982 0.00000 -0.00001 0.00002 0.00002 1.86983 A3 1.79679 0.00000 0.00004 -0.00001 0.00003 1.79682 A4 1.79618 0.00001 -0.00002 0.00003 0.00002 1.79620 A5 1.90795 -0.00001 0.00000 -0.00003 -0.00003 1.90792 A6 2.09489 0.00000 -0.00001 0.00001 -0.00001 2.09488 A7 2.28022 0.00001 0.00001 0.00003 0.00004 2.28026 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99784 -0.00001 0.00000 -0.00002 -0.00002 1.99783 A10 2.15943 0.00001 0.00002 0.00001 0.00003 2.15947 A11 2.12591 0.00000 -0.00002 0.00000 -0.00002 2.12589 A12 1.92597 0.00000 -0.00002 0.00003 0.00000 1.92598 A13 2.21202 0.00000 -0.00002 0.00003 0.00001 2.21203 A14 2.14519 -0.00001 0.00004 -0.00005 -0.00001 2.14518 A15 1.93091 0.00000 0.00000 0.00003 0.00003 1.93094 A16 1.88980 -0.00000 -0.00000 0.00001 0.00000 1.88981 A17 1.90191 0.00000 -0.00001 0.00002 0.00001 1.90192 A18 1.96172 -0.00000 0.00001 -0.00001 -0.00000 1.96172 A19 1.87378 -0.00000 -0.00001 -0.00004 -0.00005 1.87374 A20 1.90492 0.00000 0.00001 -0.00000 0.00001 1.90493 A21 1.97119 0.00001 0.00003 -0.00000 0.00002 1.97121 A22 2.00467 -0.00000 0.00001 -0.00003 -0.00002 2.00465 A23 2.00675 0.00000 -0.00003 0.00003 0.00001 2.00676 A24 2.12694 -0.00001 0.00002 -0.00003 -0.00001 2.12693 A25 2.10854 -0.00001 -0.00003 0.00001 -0.00002 2.10851 A26 2.03119 0.00000 -0.00003 0.00002 -0.00000 2.03119 A27 2.15122 -0.00000 0.00003 0.00002 0.00005 2.15127 A28 1.94742 0.00000 0.00002 -0.00001 0.00001 1.94743 A29 2.08076 0.00000 0.00001 -0.00002 -0.00002 2.08074 A30 2.10298 -0.00000 -0.00003 -0.00001 -0.00004 2.10294 A31 2.10011 0.00000 -0.00005 0.00002 -0.00003 2.10009 A32 2.08309 -0.00000 0.00003 -0.00002 0.00001 2.08309 A33 2.09990 0.00000 0.00002 -0.00000 0.00002 2.09992 A34 2.10728 0.00001 0.00001 0.00002 0.00003 2.10731 A35 2.07236 -0.00000 -0.00006 0.00001 -0.00005 2.07232 A36 2.08722 -0.00001 0.00006 -0.00004 0.00002 2.08724 A37 2.03579 0.00000 0.00003 -0.00000 0.00003 2.03583 A38 2.06120 -0.00001 -0.00004 -0.00002 -0.00006 2.06114 A39 2.17154 0.00000 0.00001 0.00002 0.00003 2.17158 A40 2.12658 -0.00000 -0.00004 -0.00001 -0.00005 2.12653 A41 2.05310 -0.00000 0.00001 -0.00000 0.00000 2.05311 A42 2.11293 -0.00000 -0.00003 0.00000 -0.00003 2.11290 A43 2.10983 0.00001 0.00002 0.00001 0.00003 2.10986 A44 2.18936 0.00000 -0.00004 0.00002 -0.00001 2.18935 A45 2.02607 0.00000 0.00002 0.00001 0.00003 2.02610 A46 2.14600 0.00000 0.00005 -0.00002 0.00003 2.14603 A47 1.92949 0.00000 0.00002 0.00002 0.00004 1.92953 A48 1.94109 -0.00000 -0.00004 -0.00001 -0.00004 1.94104 A49 1.98898 -0.00000 0.00000 -0.00001 -0.00001 1.98897 A50 2.19481 0.00000 0.00000 0.00001 0.00001 2.19482 A51 2.09911 0.00000 -0.00000 0.00000 0.00000 2.09911 A52 1.93380 -0.00000 -0.00003 0.00000 -0.00002 1.93377 A53 2.10013 0.00000 0.00003 0.00002 0.00004 2.10017 A54 2.24925 -0.00000 0.00000 -0.00002 -0.00002 2.24923 A55 1.99346 0.00000 0.00001 0.00000 0.00001 1.99348 A56 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A57 2.21197 -0.00000 -0.00001 -0.00001 -0.00002 2.21195 A58 2.12013 -0.00000 -0.00000 -0.00001 -0.00001 2.12013 A59 2.08870 0.00000 -0.00000 0.00000 -0.00000 2.08870 A60 2.07435 0.00000 0.00000 0.00001 0.00001 2.07436 A61 2.10873 -0.00000 -0.00000 -0.00001 -0.00001 2.10872 A62 2.10161 0.00000 -0.00002 0.00001 -0.00000 2.10160 A63 2.07285 -0.00000 0.00002 -0.00001 0.00001 2.07286 A64 2.09027 -0.00000 0.00001 -0.00001 -0.00000 2.09027 A65 2.09869 -0.00000 0.00002 -0.00001 0.00001 2.09870 A66 2.09423 0.00000 -0.00002 0.00002 -0.00001 2.09422 A67 2.09406 0.00001 -0.00002 0.00002 0.00001 2.09406 A68 2.09392 -0.00001 0.00001 -0.00002 -0.00001 2.09391 A69 2.09521 -0.00000 0.00001 -0.00001 0.00000 2.09522 A70 2.09012 -0.00000 0.00002 -0.00002 0.00000 2.09012 A71 2.09379 0.00000 -0.00002 0.00001 -0.00001 2.09378 A72 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A73 2.10885 -0.00000 -0.00002 0.00000 -0.00001 2.10884 A74 2.07657 0.00000 -0.00001 0.00000 -0.00001 2.07656 A75 2.09776 0.00000 0.00003 -0.00001 0.00002 2.09779 A76 3.14153 0.00001 -0.00007 0.00006 -0.00001 3.14151 A77 3.14173 0.00000 -0.00001 0.00011 0.00010 3.14182 D1 0.00901 0.00000 -0.00003 0.00012 0.00008 0.00909 D2 3.12481 0.00000 -0.00000 0.00006 0.00005 3.12487 D3 -0.00770 -0.00000 0.00004 -0.00012 -0.00008 -0.00779 D4 3.13943 -0.00000 0.00010 -0.00003 0.00007 3.13949 D5 -0.81318 0.00000 0.00022 -0.00005 0.00016 -0.81301 D6 1.73296 -0.00000 0.00030 -0.00015 0.00015 1.73311 D7 2.95379 0.00000 0.00027 -0.00011 0.00016 2.95395 D8 -0.00815 -0.00000 -0.00004 -0.00001 -0.00005 -0.00821 D9 3.13403 -0.00000 0.00001 -0.00002 -0.00001 3.13402 D10 0.00762 0.00000 0.00004 0.00002 0.00006 0.00769 D11 -3.13207 -0.00000 -0.00001 -0.00001 -0.00002 -3.13209 D12 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00011 D13 3.12622 0.00000 -0.00028 0.00017 -0.00011 3.12612 D14 0.00524 0.00000 0.00002 0.00000 0.00002 0.00526 D15 -3.13693 -0.00000 -0.00003 0.00001 -0.00002 -3.13695 D16 -0.00499 -0.00000 -0.00003 -0.00002 -0.00005 -0.00504 D17 3.13479 0.00000 0.00002 0.00001 0.00003 3.13482 D18 -3.12919 -0.00000 0.00029 -0.00020 0.00009 -3.12910 D19 0.01059 -0.00000 0.00035 -0.00018 0.00017 0.01076 D20 -0.87094 0.00000 -0.00010 -0.00003 -0.00013 -0.87107 D21 -3.02789 -0.00000 -0.00011 -0.00005 -0.00015 -3.02804 D22 1.18527 -0.00000 -0.00012 -0.00005 -0.00017 1.18510 D23 2.25170 0.00000 -0.00045 0.00017 -0.00029 2.25141 D24 0.09475 0.00000 -0.00047 0.00016 -0.00031 0.09444 D25 -1.97528 -0.00000 -0.00047 0.00015 -0.00032 -1.97560 D26 -0.00766 -0.00000 0.00002 -0.00008 -0.00006 -0.00772 D27 -3.12502 -0.00000 -0.00001 -0.00002 -0.00003 -3.12505 D28 0.00151 -0.00000 0.00001 -0.00002 -0.00001 0.00151 D29 -3.14037 0.00000 -0.00005 0.00001 -0.00004 -3.14041 D30 1.15057 -0.00000 -0.00009 -0.00001 -0.00009 1.15047 D31 -1.34850 0.00000 -0.00017 0.00010 -0.00007 -1.34857 D32 -2.65702 0.00000 -0.00014 0.00006 -0.00007 -2.65709 D33 -3.01772 -0.00000 -0.00008 0.00002 -0.00007 -3.01779 D34 0.76640 0.00000 -0.00017 0.00012 -0.00005 0.76635 D35 -0.54212 0.00000 -0.00014 0.00009 -0.00005 -0.54217 D36 -0.92278 -0.00000 -0.00007 -0.00002 -0.00009 -0.92287 D37 2.86134 0.00000 -0.00016 0.00009 -0.00007 2.86127 D38 1.55282 -0.00000 -0.00012 0.00005 -0.00007 1.55274 D39 -0.03796 0.00000 -0.00006 0.00010 0.00004 -0.03791 D40 -2.56346 0.00000 -0.00010 0.00004 -0.00006 -2.56352 D41 2.44987 0.00000 0.00004 0.00000 0.00004 2.44991 D42 -0.07563 -0.00000 -0.00001 -0.00006 -0.00007 -0.07570 D43 0.10076 -0.00000 0.00009 -0.00002 0.00006 0.10082 D44 2.67443 0.00000 -0.00004 0.00004 -0.00001 2.67442 D45 -2.36226 -0.00000 0.00012 -0.00008 0.00004 -2.36222 D46 0.21141 -0.00000 -0.00001 -0.00002 -0.00003 0.21138 D47 -2.85053 -0.00000 -0.00004 -0.00008 -0.00012 -2.85064 D48 0.30550 -0.00000 -0.00003 -0.00005 -0.00008 0.30542 D49 -0.25536 0.00000 0.00001 -0.00001 -0.00000 -0.25536 D50 2.90067 0.00000 0.00002 0.00001 0.00003 2.90070 D51 2.32466 -0.00000 -0.00001 -0.00009 -0.00010 2.32456 D52 -0.80249 -0.00000 0.00000 -0.00007 -0.00006 -0.80256 D53 0.02664 0.00000 0.00011 0.00001 0.00012 0.02676 D54 3.03982 0.00000 0.00009 0.00008 0.00017 3.03999 D55 -2.52454 -0.00000 0.00008 -0.00006 0.00002 -2.52452 D56 0.48864 0.00000 0.00006 0.00001 0.00007 0.48871 D57 1.18672 0.00000 0.00009 0.00002 0.00011 1.18683 D58 -2.08328 0.00000 0.00007 0.00009 0.00016 -2.08312 D59 -0.21623 0.00000 -0.00000 0.00003 0.00003 -0.21620 D60 -2.56757 0.00000 -0.00003 0.00004 0.00002 -2.56756 D61 2.31316 0.00000 -0.00001 -0.00005 -0.00006 2.31310 D62 -0.03818 -0.00000 -0.00003 -0.00004 -0.00007 -0.03826 D63 3.13287 -0.00000 -0.00002 0.00002 0.00001 3.13288 D64 -0.20428 -0.00000 0.00005 -0.00003 0.00003 -0.20426 D65 -0.02330 -0.00000 -0.00003 -0.00000 -0.00003 -0.02333 D66 2.92273 -0.00000 0.00004 -0.00005 -0.00001 2.92272 D67 -2.85022 0.00000 -0.00010 0.00004 -0.00006 -2.85029 D68 0.46625 -0.00000 -0.00017 0.00004 -0.00013 0.46612 D69 0.48302 -0.00000 -0.00018 0.00008 -0.00009 0.48293 D70 -2.48369 -0.00000 -0.00024 0.00008 -0.00016 -2.48385 D71 -0.25603 -0.00000 0.00025 -0.00010 0.00015 -0.25588 D72 2.69841 -0.00000 0.00032 -0.00011 0.00021 2.69862 D73 2.76944 0.00000 -0.00021 0.00012 -0.00009 2.76935 D74 -0.23932 -0.00000 -0.00020 0.00005 -0.00015 -0.23947 D75 -0.08857 0.00000 -0.00044 0.00004 -0.00041 -0.08898 D76 3.02574 0.00000 -0.00041 -0.00002 -0.00044 3.02530 D77 1.25092 -0.00000 -0.00038 -0.00002 -0.00040 1.25052 D78 -1.91795 -0.00001 -0.00035 -0.00009 -0.00043 -1.91838 D79 -2.68540 -0.00000 -0.00033 -0.00003 -0.00036 -2.68576 D80 0.42891 -0.00000 -0.00030 -0.00009 -0.00039 0.42852 D81 0.00529 0.00000 -0.00004 0.00011 0.00007 0.00536 D82 -3.13598 0.00000 0.00003 0.00007 0.00010 -3.13588 D83 3.14075 -0.00000 -0.00011 0.00001 -0.00010 3.14065 D84 -0.00053 -0.00000 -0.00004 -0.00003 -0.00006 -0.00059 D85 -3.13575 -0.00000 -0.00066 -0.00021 -0.00087 -3.13662 D86 0.00587 -0.00000 -0.00066 -0.00021 -0.00088 0.00499 D87 0.00551 -0.00000 -0.00073 -0.00017 -0.00090 0.00461 D88 -3.13606 -0.00000 -0.00074 -0.00018 -0.00091 -3.13697 D89 -3.14106 -0.00000 -0.00005 -0.00001 -0.00006 -3.14113 D90 0.00110 -0.00000 -0.00010 -0.00002 -0.00012 0.00098 D91 0.00050 -0.00000 -0.00005 -0.00001 -0.00005 0.00045 D92 -3.14052 -0.00000 -0.00009 -0.00002 -0.00011 -3.14063 D93 3.14140 0.00000 0.00004 0.00001 0.00005 3.14145 D94 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00022 D95 -0.00017 0.00000 0.00004 0.00000 0.00004 -0.00013 D96 3.14136 0.00000 0.00004 -0.00000 0.00003 3.14139 D97 -0.00043 0.00000 0.00002 0.00001 0.00003 -0.00040 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14060 0.00000 0.00007 0.00002 0.00008 3.14069 D100 -0.00066 0.00000 0.00004 0.00001 0.00005 -0.00061 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14129 -0.00000 0.00001 -0.00001 0.00000 -3.14129 D103 3.14128 0.00000 0.00004 0.00000 0.00004 3.14132 D104 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D105 0.00031 -0.00000 -0.00002 0.00000 -0.00002 0.00029 D106 -3.14148 -0.00000 -0.00002 0.00000 -0.00002 -3.14149 D107 -3.14157 0.00000 -0.00002 0.00000 -0.00001 -3.14158 D108 -0.00017 0.00000 -0.00001 0.00001 -0.00001 -0.00018 D109 -0.00023 -0.00000 -0.00000 -0.00000 -0.00001 -0.00024 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 D112 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004338 0.000006 NO RMS Displacement 0.000794 0.000004 NO Predicted change in Energy=-1.921886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735007 5.274738 7.320358 2 9 0 -1.122199 7.881452 3.772401 3 9 0 3.838315 9.718438 3.967763 4 8 0 3.137853 5.676587 4.877037 5 1 0 3.373940 5.429445 3.956897 6 7 0 5.314492 7.408703 0.968685 7 7 0 4.491433 6.002690 2.517046 8 7 0 4.995784 7.112149 3.109230 9 7 0 2.018124 7.546569 8.472259 10 7 0 -0.452909 9.375888 15.435383 11 6 0 4.702936 6.230705 1.235197 12 6 0 5.476688 7.936416 2.169195 13 6 0 4.934722 7.256967 4.554369 14 6 0 3.531197 6.985565 5.059740 15 6 0 2.382232 8.044719 4.922185 16 6 0 1.045811 7.521681 4.568518 17 6 0 0.093312 8.349968 4.106096 18 6 0 0.287279 9.780093 4.192740 19 6 0 1.563098 10.219390 4.183249 20 6 0 2.592364 9.395950 4.386982 21 6 0 3.041829 7.613261 6.292213 22 6 0 2.292191 6.926497 7.364062 23 6 0 1.091505 5.481068 8.896537 24 6 0 1.334293 6.742856 9.357901 25 6 0 0.942836 7.293179 10.668742 26 6 0 0.252306 6.520167 11.609008 27 6 0 -0.108811 7.050380 12.834561 28 6 0 0.218838 8.374838 13.141724 29 6 0 0.908615 9.157274 12.211704 30 6 0 1.264575 8.616286 10.988256 31 6 0 -0.152912 8.928785 14.410710 32 1 0 4.405982 5.523188 0.474326 33 1 0 5.925336 8.891228 2.399870 34 1 0 0.837451 6.468549 4.698119 35 1 0 -0.575799 10.401341 4.425964 36 1 0 3.650165 8.417507 6.691980 37 1 0 0.581490 4.666422 9.388108 38 1 0 -0.008982 5.491923 11.388254 39 1 0 -0.643496 6.443405 13.555762 40 1 0 1.162489 10.183662 12.450061 41 1 0 1.798857 9.216017 10.262513 42 1 0 5.281513 8.252471 4.811588 43 1 0 5.595250 6.517581 5.013707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248483 0.000000 3 F 5.950652 5.293334 0.000000 4 O 2.845922 4.922366 4.201664 0.000000 5 H 3.744716 5.124611 4.314072 0.981567 0.000000 6 N 7.596727 7.036711 4.063058 4.797207 4.075857 7 N 5.585660 6.051324 4.042020 2.740087 1.910647 8 N 5.634034 6.201720 2.978180 2.939028 2.486043 9 N 2.562859 5.662370 5.321710 4.204313 5.168070 10 N 9.352008 11.777370 12.249011 11.749769 12.726933 11 C 6.837518 6.564645 4.514285 4.002440 3.133033 12 C 6.900665 6.791067 3.015744 4.231948 3.728583 13 C 4.670985 6.139034 2.757726 2.414633 2.476459 14 C 3.356131 4.910595 2.958941 1.378957 1.913766 15 C 3.720608 3.691842 2.415043 2.486171 2.958872 16 C 3.618890 2.337414 3.603432 2.806455 3.189312 17 C 4.741696 1.344740 3.989598 4.124384 4.394796 18 C 5.672400 2.401696 3.558690 5.043093 5.339591 19 C 5.858377 3.584071 2.339658 4.857803 5.125813 20 C 5.130705 4.058249 1.353565 3.790958 4.065586 21 C 2.869417 4.874474 3.235619 2.400552 3.214506 22 C 1.743751 5.046783 4.660502 2.909074 3.875579 23 C 1.714937 6.076108 7.056421 4.514659 5.441711 24 C 2.543133 6.207138 6.646639 4.946504 5.920815 25 C 3.989150 7.222877 7.692126 6.401197 7.377848 26 C 4.705530 8.071850 9.026462 7.372750 8.336010 27 C 6.079392 9.156439 10.065706 8.703466 9.673153 28 C 6.767400 9.477659 9.953263 9.170947 10.148451 29 C 6.299388 8.773469 8.767019 8.419147 9.387033 30 C 4.984047 7.635786 7.558187 7.035481 8.002835 31 C 8.196914 10.733594 11.207524 10.597021 11.574380 32 H 7.352821 6.855618 5.488758 4.584271 3.633483 33 H 7.406015 7.250602 2.738288 4.923448 4.573609 34 H 3.017769 2.587175 4.483345 2.439480 2.839529 35 H 6.324507 2.659988 4.490068 6.026439 6.367119 36 H 3.733588 5.620209 3.024762 3.327029 4.060233 37 H 2.444635 6.691422 8.093820 5.282536 6.154513 38 H 4.431303 8.059176 9.366366 7.234129 8.165361 39 H 6.775200 9.900065 11.078908 9.497731 10.454957 40 H 7.123142 9.264002 8.906506 9.031416 9.981328 41 H 4.918743 7.241214 6.635940 6.582084 7.521955 42 H 5.266737 6.498083 2.223493 3.351826 3.512663 43 H 4.665486 6.965996 3.798197 2.600913 2.689815 6 7 8 9 10 6 N 0.000000 7 N 2.247603 0.000000 8 N 2.184365 1.354972 0.000000 9 N 8.196869 6.630639 6.149574 0.000000 10 N 15.697710 14.237571 13.665534 7.611670 0.000000 11 C 1.353776 1.319038 2.091579 7.830376 15.431144 12 C 1.321367 2.197959 1.339534 7.200157 14.602190 13 C 3.608930 2.433187 1.453660 4.892880 12.325294 14 C 4.482847 2.890223 2.442443 3.774838 11.368409 15 C 4.963147 3.795168 3.314686 3.603297 10.969839 16 C 5.585087 4.288144 4.230782 4.023084 11.125332 17 C 6.163606 5.232423 5.153655 4.838774 11.388750 18 C 6.425799 5.895051 5.519233 5.128229 11.274231 19 C 5.683866 5.397401 4.753083 5.074114 11.462387 20 C 4.800404 4.314780 3.553142 4.521001 11.460422 21 C 5.791959 4.352835 3.768346 2.409361 9.945734 22 C 7.089969 5.402189 5.044549 1.299117 8.870250 23 C 9.186960 7.247724 7.169152 2.303243 7.766038 24 C 9.309365 7.570513 7.251812 1.377658 6.860229 25 C 10.640293 8.983766 8.579358 2.458656 5.385782 26 C 11.816585 10.044986 9.751782 3.743101 4.826347 27 C 13.051422 11.345087 10.983750 4.878497 3.505805 28 C 13.231855 11.694697 11.183226 5.072215 2.591181 29 C 12.201423 10.806220 10.185408 4.220051 3.506230 30 C 10.874367 9.434240 8.846660 2.835907 4.827390 31 C 14.590791 13.099283 12.551203 6.472181 1.157521 32 H 2.150569 2.099983 3.132951 8.588531 16.195226 33 H 2.149256 3.226989 2.128939 7.344953 14.520383 34 H 5.902242 4.280851 4.497835 4.098811 11.198504 35 H 7.456821 6.976312 6.602659 5.590229 11.057756 36 H 6.045145 4.895829 4.043606 2.567388 9.705710 37 H 10.040323 8.017777 8.055550 3.346333 7.734248 38 H 11.856679 9.960569 9.808927 4.102896 5.626856 39 H 13.959367 12.182569 11.890279 5.843218 3.488374 40 H 12.520443 11.279502 10.553646 4.848636 3.489149 41 H 10.099570 8.807252 8.112710 2.457671 5.643988 42 H 3.934581 3.309178 2.068815 4.954646 12.124797 43 H 4.151521 2.777920 2.083244 5.080967 12.383920 11 12 13 14 15 11 C 0.000000 12 C 2.092964 0.000000 13 C 3.481931 2.538589 0.000000 14 C 4.070616 3.611690 1.516226 0.000000 15 C 4.719131 4.143228 2.696487 1.568709 0.000000 16 C 5.113923 5.055831 3.897935 2.589568 1.478063 17 C 5.829405 5.736143 4.983457 3.819697 2.449150 18 C 6.390872 5.867184 5.300534 4.368532 2.816459 19 C 5.870196 4.958283 4.503502 3.885779 2.438484 20 C 4.940348 3.920222 3.176460 2.672819 1.468476 21 C 5.499468 4.799192 2.594242 1.467131 1.580569 22 C 6.622598 6.176374 3.871247 2.616968 2.687246 23 C 8.502971 8.397362 6.064533 4.789219 4.902423 24 C 8.808427 8.382215 6.025058 4.833165 4.740105 25 C 10.210729 9.654630 7.302193 6.185075 5.971565 26 C 11.291937 10.881636 8.499166 7.338980 7.181535 27 C 12.584515 12.071988 9.697498 8.584969 8.354621 28 C 12.902319 12.175122 9.860622 8.844223 8.505884 29 C 11.976869 11.099990 8.857510 7.921165 7.519735 30 C 10.612986 9.796936 7.530778 6.553177 6.194599 31 C 14.298708 13.510437 11.217239 10.236670 9.861067 32 H 1.080595 3.137302 4.464561 4.891811 5.498830 33 H 3.151049 1.079890 2.879929 4.054425 4.430828 34 H 5.195226 5.483850 4.174913 2.766648 2.218303 35 H 7.445820 6.913860 6.345818 5.379276 3.814427 36 H 5.972179 4.901349 2.750695 2.174585 2.208800 37 H 9.268401 9.314963 7.001899 5.728348 5.882179 38 H 11.217510 11.002689 8.617283 7.403643 7.351511 39 H 13.432271 13.013057 10.620898 9.481793 9.287513 40 H 12.407006 11.373593 9.226984 8.393774 7.920338 41 H 9.941740 8.981404 6.801061 5.919862 5.498306 42 H 4.148839 2.668375 1.085105 2.174910 2.908817 43 H 3.893028 3.180944 1.092695 2.116942 3.558653 16 17 18 19 20 16 C 0.000000 17 C 1.344302 0.000000 18 C 2.411846 1.445817 0.000000 19 C 2.773743 2.379277 1.349365 0.000000 20 C 2.436732 2.723644 2.344934 1.333773 0.000000 21 C 2.638863 3.743741 4.085400 3.664190 2.647622 22 C 3.118136 4.180392 4.713805 4.635978 3.879601 23 C 4.785179 5.672328 6.422935 6.699939 6.157513 24 C 4.860862 5.630657 6.082757 6.238242 5.773360 25 C 6.105371 6.701256 6.968005 7.142063 6.826647 26 C 7.155500 7.724451 8.101195 8.399067 8.118107 27 C 8.359590 8.826997 9.071344 9.363926 9.173856 28 C 8.655150 9.036534 9.058903 9.244657 9.128078 29 C 7.817435 8.186413 8.067078 8.124810 8.007388 30 C 6.516061 6.986194 6.963374 6.997655 6.778474 31 C 10.014271 10.323795 10.262817 10.450422 10.403361 32 H 5.661018 6.307104 6.993680 6.625135 5.796237 33 H 5.512572 6.100546 5.982654 4.896282 3.913062 34 H 1.081340 2.108073 3.394763 3.854927 3.427273 35 H 3.307927 2.181320 1.088690 2.160300 3.324092 36 H 3.477679 4.398018 4.405887 3.727783 2.718329 37 H 5.621080 6.458056 7.295754 7.673954 7.171005 38 H 7.193143 7.823600 8.381622 8.759708 8.427706 39 H 9.207986 9.668199 9.983287 10.342685 10.161439 40 H 8.319764 8.609722 8.313375 8.276590 8.226680 41 H 5.988275 6.446736 6.280541 6.166020 5.931602 42 H 4.305148 5.236855 5.259180 4.253257 2.952855 43 H 4.680149 5.869644 6.284308 5.536362 4.206556 21 22 23 24 25 21 C 0.000000 22 C 1.477316 0.000000 23 C 3.890053 2.424745 0.000000 24 C 3.615485 2.219614 1.365252 0.000000 25 C 4.864384 3.588332 2.539007 1.474584 0.000000 26 C 6.102836 4.727135 3.023488 2.507542 1.399456 27 C 7.283247 5.975493 4.405852 3.776808 2.419852 28 C 7.447488 6.306970 5.211244 4.269066 2.794602 29 C 6.478809 5.512739 4.953613 3.762288 2.420074 30 C 5.120303 4.128700 3.772907 2.484483 1.398648 31 C 8.823094 7.722885 6.621287 5.702714 4.228262 32 H 6.330649 7.342060 9.051031 9.478437 10.911112 33 H 5.009805 6.457795 8.786455 8.608564 9.785363 34 H 2.951403 3.071357 4.320460 4.694216 6.028222 35 H 4.933914 5.378878 6.853832 6.430938 7.137171 36 H 1.084757 2.125770 4.475431 3.908305 4.940484 37 H 4.931703 3.482987 1.079540 2.208892 2.944563 38 H 6.306913 4.852579 2.723939 2.737070 2.160596 39 H 8.228568 6.869410 5.064060 4.650092 3.401977 40 H 6.932386 6.144325 5.894655 4.629267 3.402387 41 H 4.458373 3.726433 4.039317 2.674073 2.143619 42 H 2.759895 4.148418 6.474847 6.207129 7.351912 43 H 3.058602 4.074503 6.036095 6.089213 7.363825 26 27 28 29 30 26 C 0.000000 27 C 1.383297 0.000000 28 C 2.406272 1.398532 0.000000 29 C 2.783581 2.421179 1.397475 0.000000 30 C 2.409095 2.783360 2.406094 1.384270 0.000000 31 C 3.716878 2.452468 1.433660 2.452483 3.717543 32 H 11.925943 13.247304 13.642839 12.775140 11.400807 33 H 11.073095 12.193540 12.174490 11.023174 9.775411 34 H 6.935809 8.211919 8.678196 7.980493 6.660407 35 H 8.206424 9.063747 8.983464 8.023026 7.045358 36 H 6.270766 7.330091 7.305821 6.207311 4.918184 37 H 2.911551 4.247094 5.288999 5.314835 4.316075 38 H 1.083646 2.128511 3.381976 3.867151 3.397586 39 H 2.144343 1.083715 2.155338 3.403032 3.867071 40 H 3.867428 3.403160 2.154233 1.083853 2.145685 41 H 3.387104 3.865826 3.390265 2.143672 1.082514 42 H 8.631264 9.740057 9.748683 8.643068 7.376949 43 H 8.487935 9.694634 9.920679 8.985749 7.671670 31 32 33 34 35 31 C 0.000000 32 H 15.053385 0.000000 33 H 13.461308 4.166515 0.000000 34 H 10.068168 5.609684 6.085877 0.000000 35 H 10.101605 8.014360 6.974973 4.187862 0.000000 36 H 8.619953 6.899823 4.880884 3.960465 5.189335 37 H 6.628245 9.737366 9.759157 5.030822 7.671472 38 H 4.579081 11.773135 11.294355 6.813821 8.537983 39 H 2.673710 14.052331 13.175558 8.980628 9.951033 40 H 2.673788 13.253621 11.196492 8.602343 8.213109 41 H 4.593413 10.781590 8.885633 6.279758 6.411653 42 H 11.051404 5.198786 2.576607 4.790087 6.250956 43 H 11.276477 4.796786 3.546168 4.768506 7.315113 36 37 38 39 40 36 H 0.000000 37 H 5.545855 0.000000 38 H 6.633504 2.242921 0.000000 39 H 8.333313 4.693358 2.450718 0.000000 40 H 6.516389 6.336644 4.950979 4.298102 0.000000 41 H 4.100447 4.790134 4.290041 4.949541 2.475210 42 H 2.494877 7.476262 8.880456 10.716298 8.890564 43 H 3.195258 6.906516 8.549516 10.578003 9.401535 41 42 43 41 H 0.000000 42 H 6.539870 0.000000 43 H 7.017415 1.774578 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203324 0.0637795 0.0616422 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4997643347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000191 -0.000261 0.000162 Rot= 1.000000 0.000005 -0.000008 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2560 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2744 1229. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980354 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007048 -0.000007939 0.000002816 2 9 0.000004426 0.000001670 0.000000016 3 9 0.000007351 -0.000003736 -0.000000351 4 8 0.000003839 -0.000015269 -0.000019935 5 1 -0.000005342 0.000003891 0.000014196 6 7 0.000006844 0.000010293 -0.000009161 7 7 -0.000002115 0.000005998 -0.000003761 8 7 -0.000005908 0.000005894 -0.000005264 9 7 -0.000000775 0.000004661 0.000001554 10 7 -0.000014305 0.000023552 0.000047225 11 6 -0.000004025 -0.000017882 0.000012307 12 6 0.000001805 -0.000001783 0.000006114 13 6 0.000007138 -0.000002304 -0.000002307 14 6 -0.000008610 0.000020479 0.000007043 15 6 0.000010507 -0.000013752 -0.000015526 16 6 0.000000714 0.000015195 0.000001853 17 6 -0.000008540 -0.000011032 -0.000004329 18 6 0.000003951 0.000007713 0.000005651 19 6 0.000005774 0.000004003 -0.000007154 20 6 -0.000007633 -0.000003726 0.000007965 21 6 0.000004312 -0.000001855 0.000009950 22 6 0.000003417 0.000003410 -0.000002693 23 6 0.000004430 0.000000165 -0.000005497 24 6 -0.000003900 -0.000001298 0.000001475 25 6 0.000000404 0.000001176 -0.000000415 26 6 -0.000002053 -0.000003758 -0.000007182 27 6 -0.000005225 0.000001182 0.000010808 28 6 -0.000000459 -0.000000500 -0.000002763 29 6 0.000001818 0.000009608 0.000002600 30 6 0.000001346 -0.000005461 0.000000498 31 6 0.000012874 -0.000029910 -0.000049841 32 1 0.000000095 0.000000708 0.000000568 33 1 -0.000000518 -0.000000638 0.000005805 34 1 0.000000884 -0.000000060 -0.000001914 35 1 0.000001852 -0.000000250 0.000002118 36 1 -0.000001931 -0.000000221 -0.000000148 37 1 0.000000392 0.000000968 -0.000001376 38 1 -0.000002929 0.000003047 0.000000538 39 1 -0.000000506 0.000000009 -0.000003001 40 1 -0.000000139 -0.000003130 -0.000000893 41 1 -0.000000371 -0.000000074 0.000000741 42 1 -0.000000609 0.000000136 0.000001681 43 1 -0.000001231 0.000000820 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049841 RMS 0.000009316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054741 RMS 0.000004913 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= -2.15D-08 DEPred=-1.92D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.27D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00149 0.00242 0.00608 0.01046 0.01115 Eigenvalues --- 0.01449 0.01517 0.01563 0.01719 0.01803 Eigenvalues --- 0.01837 0.01851 0.01956 0.02093 0.02118 Eigenvalues --- 0.02122 0.02169 0.02173 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02329 Eigenvalues --- 0.02395 0.02467 0.02507 0.02515 0.02540 Eigenvalues --- 0.02628 0.03000 0.03313 0.03519 0.04654 Eigenvalues --- 0.04779 0.05485 0.05722 0.06055 0.06528 Eigenvalues --- 0.08677 0.08872 0.09247 0.10953 0.12553 Eigenvalues --- 0.13114 0.15531 0.15854 0.15985 0.15999 Eigenvalues --- 0.16000 0.16006 0.16015 0.16058 0.16135 Eigenvalues --- 0.16663 0.17785 0.17988 0.20328 0.21156 Eigenvalues --- 0.22043 0.22755 0.22958 0.23112 0.23457 Eigenvalues --- 0.23994 0.24051 0.24283 0.24793 0.24995 Eigenvalues --- 0.25012 0.25177 0.25824 0.25942 0.27781 Eigenvalues --- 0.29194 0.30165 0.31177 0.31527 0.32746 Eigenvalues --- 0.33269 0.33522 0.34442 0.35001 0.35092 Eigenvalues --- 0.35241 0.35289 0.35305 0.35413 0.35470 Eigenvalues --- 0.35476 0.35542 0.35660 0.35807 0.35921 Eigenvalues --- 0.35966 0.36139 0.36300 0.40368 0.42165 Eigenvalues --- 0.42739 0.43016 0.45673 0.46064 0.46515 Eigenvalues --- 0.46928 0.47820 0.48268 0.49199 0.49839 Eigenvalues --- 0.50350 0.51165 0.51964 0.52426 0.54575 Eigenvalues --- 0.55388 0.56267 0.58436 0.59987 0.64468 Eigenvalues --- 0.64865 0.68981 1.39212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.45297825D-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: 1.96412 -0.96412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075342 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 0.00001 -0.00001 0.00002 0.00001 3.29522 R2 3.24076 -0.00000 0.00001 -0.00001 -0.00000 3.24076 R3 2.54119 -0.00000 -0.00003 0.00000 -0.00003 2.54116 R4 2.55787 0.00000 0.00003 -0.00000 0.00003 2.55790 R5 1.85489 -0.00002 0.00003 -0.00003 -0.00000 1.85489 R6 2.60585 0.00001 -0.00004 0.00003 -0.00001 2.60584 R7 2.55827 0.00002 -0.00003 0.00003 0.00000 2.55827 R8 2.49702 0.00001 -0.00004 0.00001 -0.00002 2.49700 R9 2.56053 -0.00000 0.00002 -0.00001 0.00001 2.56054 R10 2.49262 -0.00001 0.00001 -0.00002 -0.00000 2.49262 R11 2.53135 -0.00001 0.00004 -0.00002 0.00002 2.53137 R12 2.74702 -0.00000 0.00000 -0.00001 -0.00001 2.74701 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45498 R14 2.60340 0.00000 0.00001 0.00000 0.00001 2.60340 R15 2.18740 0.00005 0.00001 0.00003 0.00003 2.18743 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86525 -0.00000 0.00004 -0.00002 0.00002 2.86528 R19 2.05055 0.00000 -0.00000 0.00000 -0.00000 2.05055 R20 2.06489 -0.00000 -0.00001 -0.00000 -0.00001 2.06488 R21 2.96443 -0.00002 0.00001 -0.00005 -0.00004 2.96439 R22 2.77248 -0.00000 -0.00000 -0.00001 -0.00001 2.77247 R23 2.79313 -0.00000 0.00000 -0.00001 -0.00000 2.79313 R24 2.77502 -0.00001 -0.00004 0.00000 -0.00004 2.77498 R25 2.98684 0.00001 0.00004 0.00002 0.00006 2.98690 R26 2.54036 -0.00000 0.00001 -0.00001 0.00000 2.54037 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73220 0.00001 0.00000 0.00001 0.00002 2.73221 R29 2.54993 0.00000 0.00001 -0.00000 0.00001 2.54994 R30 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R31 2.52047 -0.00000 0.00001 -0.00000 0.00001 2.52047 R32 2.79172 -0.00000 0.00000 -0.00001 -0.00001 2.79171 R33 2.04989 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00002 -0.00001 0.00002 2.64308 R39 2.61405 0.00000 -0.00002 0.00001 -0.00001 2.61404 R40 2.04779 -0.00000 -0.00000 -0.00001 -0.00001 2.04779 R41 2.64284 -0.00000 0.00002 -0.00001 0.00001 2.64285 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64084 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70923 -0.00000 -0.00000 -0.00001 -0.00001 2.70922 R45 2.61589 0.00000 -0.00002 0.00001 -0.00001 2.61588 R46 2.04818 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04565 -0.00000 -0.00001 0.00000 -0.00001 2.04565 A1 1.55369 -0.00000 0.00002 -0.00001 0.00001 1.55370 A2 1.86983 0.00000 0.00001 -0.00002 -0.00000 1.86983 A3 1.79682 -0.00001 0.00003 -0.00001 0.00002 1.79684 A4 1.79620 0.00000 0.00002 -0.00001 0.00001 1.79620 A5 1.90792 0.00001 -0.00003 0.00003 -0.00001 1.90791 A6 2.09488 -0.00001 -0.00001 -0.00002 -0.00002 2.09486 A7 2.28026 0.00000 0.00004 -0.00001 0.00003 2.28029 A8 1.95481 -0.00000 0.00000 -0.00001 -0.00001 1.95481 A9 1.99783 -0.00000 -0.00002 0.00000 -0.00001 1.99781 A10 2.15947 0.00000 0.00003 -0.00001 0.00003 2.15950 A11 2.12589 0.00000 -0.00002 0.00001 -0.00001 2.12588 A12 1.92598 -0.00000 0.00000 -0.00001 -0.00001 1.92597 A13 2.21203 0.00001 0.00001 0.00003 0.00004 2.21206 A14 2.14518 -0.00000 -0.00001 -0.00001 -0.00003 2.14515 A15 1.93094 -0.00001 0.00003 -0.00005 -0.00002 1.93091 A16 1.88981 0.00000 0.00000 0.00001 0.00002 1.88982 A17 1.90192 0.00000 0.00001 0.00001 0.00001 1.90193 A18 1.96172 0.00000 -0.00000 0.00001 0.00000 1.96173 A19 1.87374 0.00000 -0.00005 0.00002 -0.00003 1.87371 A20 1.90493 -0.00000 0.00001 0.00001 0.00001 1.90494 A21 1.97121 0.00000 0.00002 -0.00001 0.00001 1.97122 A22 2.00465 0.00000 -0.00002 0.00003 0.00001 2.00466 A23 2.00676 0.00000 0.00001 -0.00001 0.00000 2.00676 A24 2.12693 -0.00001 -0.00001 -0.00003 -0.00004 2.12689 A25 2.10851 -0.00000 -0.00002 0.00001 -0.00001 2.10850 A26 2.03119 0.00001 -0.00000 0.00004 0.00004 2.03122 A27 2.15127 -0.00001 0.00005 -0.00003 0.00002 2.15129 A28 1.94743 0.00000 0.00001 -0.00001 -0.00000 1.94743 A29 2.08074 0.00000 -0.00001 0.00000 -0.00001 2.08073 A30 2.10294 -0.00000 -0.00004 -0.00000 -0.00004 2.10290 A31 2.10009 0.00000 -0.00003 0.00002 -0.00001 2.10008 A32 2.08309 -0.00000 0.00001 -0.00001 -0.00000 2.08309 A33 2.09992 -0.00000 0.00002 -0.00001 0.00001 2.09993 A34 2.10731 0.00000 0.00003 -0.00000 0.00003 2.10734 A35 2.07232 0.00000 -0.00004 0.00003 -0.00002 2.07230 A36 2.08724 -0.00001 0.00002 -0.00003 -0.00001 2.08723 A37 2.03583 0.00000 0.00003 -0.00001 0.00002 2.03585 A38 2.06114 -0.00000 -0.00005 0.00001 -0.00004 2.06110 A39 2.17158 0.00000 0.00003 -0.00000 0.00003 2.17161 A40 2.12653 -0.00000 -0.00005 0.00001 -0.00004 2.12649 A41 2.05311 -0.00001 0.00000 -0.00002 -0.00002 2.05309 A42 2.11290 0.00000 -0.00003 0.00001 -0.00001 2.11289 A43 2.10986 0.00000 0.00003 -0.00000 0.00003 2.10989 A44 2.18935 0.00001 -0.00001 0.00000 -0.00001 2.18934 A45 2.02610 -0.00000 0.00003 0.00000 0.00003 2.02612 A46 2.14603 0.00001 0.00003 -0.00000 0.00003 2.14606 A47 1.92953 -0.00000 0.00004 -0.00001 0.00002 1.92955 A48 1.94104 -0.00000 -0.00004 0.00002 -0.00002 1.94102 A49 1.98897 0.00000 -0.00001 0.00001 -0.00000 1.98897 A50 2.19482 0.00000 0.00001 -0.00001 0.00000 2.19482 A51 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A52 1.93377 0.00000 -0.00002 0.00002 -0.00001 1.93377 A53 2.10017 -0.00000 0.00004 -0.00002 0.00002 2.10019 A54 2.24923 -0.00000 -0.00002 -0.00000 -0.00002 2.24921 A55 1.99348 -0.00000 0.00001 -0.00000 0.00001 1.99349 A56 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A57 2.21195 0.00000 -0.00002 0.00001 -0.00001 2.21194 A58 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A59 2.08870 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07436 -0.00000 0.00001 -0.00000 0.00001 2.07437 A61 2.10872 -0.00000 -0.00001 0.00000 -0.00001 2.10871 A62 2.10160 0.00000 -0.00000 0.00001 0.00000 2.10161 A63 2.07286 -0.00000 0.00001 -0.00001 0.00000 2.07286 A64 2.09027 -0.00000 -0.00000 -0.00000 -0.00001 2.09026 A65 2.09870 -0.00000 0.00001 -0.00001 0.00000 2.09870 A66 2.09422 0.00000 -0.00001 0.00001 0.00000 2.09422 A67 2.09406 0.00000 0.00000 0.00001 0.00001 2.09407 A68 2.09391 -0.00000 -0.00001 -0.00000 -0.00001 2.09389 A69 2.09522 -0.00000 0.00000 -0.00000 0.00000 2.09522 A70 2.09012 -0.00000 0.00000 -0.00001 -0.00001 2.09012 A71 2.09378 0.00000 -0.00001 0.00001 0.00000 2.09378 A72 2.09928 0.00000 0.00000 0.00000 0.00000 2.09929 A73 2.10884 0.00000 -0.00001 0.00001 -0.00000 2.10883 A74 2.07656 -0.00000 -0.00001 0.00000 -0.00001 2.07655 A75 2.09779 -0.00000 0.00002 -0.00001 0.00001 2.09780 A76 3.14151 0.00001 -0.00001 0.00005 0.00004 3.14155 A77 3.14182 -0.00000 0.00009 -0.00013 -0.00003 3.14179 D1 0.00909 -0.00000 0.00008 -0.00015 -0.00007 0.00902 D2 3.12487 0.00000 0.00005 -0.00007 -0.00001 3.12485 D3 -0.00779 0.00000 -0.00008 0.00016 0.00008 -0.00771 D4 3.13949 0.00000 0.00007 0.00006 0.00013 3.13962 D5 -0.81301 0.00000 0.00016 -0.00005 0.00011 -0.81290 D6 1.73311 -0.00001 0.00014 -0.00007 0.00008 1.73319 D7 2.95395 0.00000 0.00016 -0.00004 0.00012 2.95407 D8 -0.00821 0.00000 -0.00005 0.00004 -0.00002 -0.00822 D9 3.13402 -0.00000 -0.00001 -0.00001 -0.00002 3.13400 D10 0.00769 0.00000 0.00006 -0.00000 0.00006 0.00774 D11 -3.13209 -0.00000 -0.00002 -0.00000 -0.00002 -3.13212 D12 -0.00011 0.00000 0.00002 0.00005 0.00006 -0.00005 D13 3.12612 0.00000 -0.00010 0.00012 0.00002 3.12614 D14 0.00526 -0.00000 0.00002 -0.00005 -0.00003 0.00524 D15 -3.13695 -0.00000 -0.00002 -0.00000 -0.00002 -3.13698 D16 -0.00504 -0.00000 -0.00005 -0.00003 -0.00008 -0.00512 D17 3.13482 -0.00000 0.00003 -0.00003 0.00000 3.13482 D18 -3.12910 -0.00000 0.00009 -0.00012 -0.00003 -3.12913 D19 0.01076 -0.00000 0.00016 -0.00012 0.00005 0.01081 D20 -0.87107 -0.00000 -0.00013 0.00004 -0.00009 -0.87116 D21 -3.02804 0.00000 -0.00015 0.00006 -0.00009 -3.02814 D22 1.18510 -0.00000 -0.00016 0.00004 -0.00012 1.18498 D23 2.25141 0.00000 -0.00028 0.00014 -0.00014 2.25127 D24 0.09444 0.00000 -0.00030 0.00015 -0.00014 0.09430 D25 -1.97560 -0.00000 -0.00031 0.00014 -0.00017 -1.97578 D26 -0.00772 -0.00000 -0.00006 0.00009 0.00003 -0.00768 D27 -3.12505 -0.00000 -0.00003 0.00002 -0.00002 -3.12507 D28 0.00151 0.00000 -0.00001 0.00004 0.00003 0.00154 D29 -3.14041 0.00000 -0.00004 -0.00002 -0.00005 -3.14046 D30 1.15047 -0.00000 -0.00009 0.00007 -0.00002 1.15046 D31 -1.34857 0.00000 -0.00007 0.00007 0.00000 -1.34857 D32 -2.65709 0.00000 -0.00007 0.00005 -0.00002 -2.65711 D33 -3.01779 -0.00000 -0.00006 0.00006 -0.00001 -3.01779 D34 0.76635 0.00000 -0.00004 0.00006 0.00001 0.76636 D35 -0.54217 -0.00000 -0.00005 0.00004 -0.00001 -0.54218 D36 -0.92287 -0.00000 -0.00009 0.00008 -0.00001 -0.92288 D37 2.86127 0.00000 -0.00007 0.00008 0.00001 2.86128 D38 1.55274 0.00000 -0.00007 0.00006 -0.00001 1.55273 D39 -0.03791 0.00000 0.00004 0.00000 0.00005 -0.03786 D40 -2.56352 0.00000 -0.00006 -0.00000 -0.00006 -2.56358 D41 2.44991 -0.00000 0.00004 -0.00001 0.00003 2.44994 D42 -0.07570 -0.00000 -0.00007 -0.00002 -0.00008 -0.07578 D43 0.10082 -0.00000 0.00006 -0.00006 -0.00000 0.10082 D44 2.67442 -0.00000 -0.00001 -0.00002 -0.00003 2.67439 D45 -2.36222 -0.00000 0.00004 -0.00004 -0.00000 -2.36222 D46 0.21138 -0.00000 -0.00003 0.00000 -0.00003 0.21135 D47 -2.85064 0.00000 -0.00011 -0.00001 -0.00012 -2.85077 D48 0.30542 0.00000 -0.00008 -0.00004 -0.00012 0.30531 D49 -0.25536 -0.00000 -0.00000 -0.00002 -0.00002 -0.25539 D50 2.90070 -0.00000 0.00003 -0.00005 -0.00002 2.90069 D51 2.32456 -0.00000 -0.00010 -0.00003 -0.00013 2.32443 D52 -0.80256 -0.00000 -0.00006 -0.00006 -0.00012 -0.80268 D53 0.02676 0.00000 0.00012 0.00006 0.00018 0.02694 D54 3.03999 0.00000 0.00016 -0.00001 0.00015 3.04014 D55 -2.52452 0.00000 0.00002 0.00004 0.00006 -2.52446 D56 0.48871 0.00000 0.00007 -0.00003 0.00003 0.48874 D57 1.18683 0.00000 0.00010 0.00005 0.00016 1.18699 D58 -2.08312 0.00000 0.00015 -0.00002 0.00013 -2.08299 D59 -0.21620 0.00000 0.00003 0.00006 0.00009 -0.21611 D60 -2.56756 0.00000 0.00002 0.00005 0.00007 -2.56749 D61 2.31310 0.00000 -0.00006 0.00004 -0.00001 2.31309 D62 -0.03826 0.00000 -0.00007 0.00004 -0.00003 -0.03829 D63 3.13288 0.00000 0.00001 -0.00001 -0.00001 3.13287 D64 -0.20426 0.00000 0.00003 -0.00001 0.00002 -0.20424 D65 -0.02333 0.00000 -0.00003 0.00002 -0.00001 -0.02335 D66 2.92272 0.00000 -0.00001 0.00003 0.00001 2.92273 D67 -2.85029 0.00000 -0.00006 0.00008 0.00002 -2.85026 D68 0.46612 0.00000 -0.00012 0.00008 -0.00004 0.46608 D69 0.48293 0.00000 -0.00009 0.00008 -0.00001 0.48292 D70 -2.48385 0.00000 -0.00015 0.00008 -0.00007 -2.48392 D71 -0.25588 -0.00000 0.00015 -0.00014 0.00001 -0.25586 D72 2.69862 -0.00000 0.00020 -0.00013 0.00007 2.69870 D73 2.76935 0.00000 -0.00009 0.00003 -0.00006 2.76929 D74 -0.23947 0.00000 -0.00014 0.00011 -0.00003 -0.23949 D75 -0.08898 0.00000 -0.00039 -0.00000 -0.00040 -0.08938 D76 3.02530 0.00000 -0.00042 0.00008 -0.00034 3.02496 D77 1.25052 -0.00000 -0.00039 -0.00004 -0.00042 1.25010 D78 -1.91838 -0.00000 -0.00042 0.00005 -0.00037 -1.91875 D79 -2.68576 -0.00000 -0.00034 -0.00004 -0.00038 -2.68614 D80 0.42852 -0.00000 -0.00037 0.00004 -0.00033 0.42819 D81 0.00536 -0.00000 0.00007 -0.00015 -0.00008 0.00528 D82 -3.13588 -0.00000 0.00010 -0.00009 0.00001 -3.13587 D83 3.14065 -0.00000 -0.00009 -0.00004 -0.00013 3.14051 D84 -0.00059 -0.00000 -0.00006 0.00002 -0.00004 -0.00063 D85 -3.13662 -0.00000 -0.00084 -0.00010 -0.00094 -3.13756 D86 0.00499 -0.00000 -0.00085 -0.00010 -0.00095 0.00404 D87 0.00461 -0.00000 -0.00087 -0.00016 -0.00103 0.00357 D88 -3.13697 -0.00000 -0.00088 -0.00017 -0.00105 -3.13801 D89 -3.14113 -0.00000 -0.00006 -0.00001 -0.00007 -3.14119 D90 0.00098 -0.00000 -0.00011 -0.00001 -0.00013 0.00086 D91 0.00045 -0.00000 -0.00005 -0.00000 -0.00006 0.00039 D92 -3.14063 -0.00000 -0.00011 -0.00001 -0.00012 -3.14075 D93 3.14145 0.00000 0.00005 0.00001 0.00005 3.14150 D94 -0.00022 0.00000 0.00004 0.00001 0.00005 -0.00017 D95 -0.00013 0.00000 0.00004 0.00000 0.00004 -0.00008 D96 3.14139 0.00000 0.00003 0.00000 0.00004 3.14143 D97 -0.00040 0.00000 0.00003 0.00000 0.00003 -0.00037 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14069 0.00000 0.00008 0.00001 0.00009 3.14077 D100 -0.00061 0.00000 0.00005 0.00001 0.00006 -0.00055 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D102 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D103 3.14132 0.00000 0.00004 0.00000 0.00004 3.14136 D104 0.00000 0.00000 0.00003 0.00000 0.00003 0.00004 D105 0.00029 -0.00000 -0.00002 -0.00001 -0.00003 0.00026 D106 -3.14149 -0.00000 -0.00001 -0.00000 -0.00002 -3.14151 D107 -3.14158 -0.00000 -0.00001 -0.00000 -0.00002 3.14159 D108 -0.00018 0.00000 -0.00001 0.00000 -0.00001 -0.00018 D109 -0.00024 0.00000 -0.00001 0.00000 -0.00000 -0.00024 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004222 0.000006 NO RMS Displacement 0.000753 0.000004 NO Predicted change in Energy=-1.226491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734607 5.275020 7.320188 2 9 0 -1.122306 7.880773 3.771927 3 9 0 3.837883 9.718507 3.967415 4 8 0 3.138091 5.676688 4.877219 5 1 0 3.374421 5.429439 3.957173 6 7 0 5.314680 7.408636 0.968857 7 7 0 4.491928 6.002657 2.517397 8 7 0 4.995906 7.112377 3.109425 9 7 0 2.017949 7.546758 8.472226 10 7 0 -0.452086 9.375576 15.435835 11 6 0 4.703472 6.230489 1.235524 12 6 0 5.476586 7.936648 2.169262 13 6 0 4.934684 7.257400 4.554530 14 6 0 3.531149 6.985765 5.059788 15 6 0 2.382020 8.044671 4.921926 16 6 0 1.045714 7.521376 4.568209 17 6 0 0.093098 8.349475 4.105684 18 6 0 0.286837 9.779644 4.192245 19 6 0 1.562582 10.219169 4.182800 20 6 0 2.591951 9.395878 4.386641 21 6 0 3.041533 7.613522 6.292126 22 6 0 2.291930 6.926733 7.363979 23 6 0 1.091271 5.481259 8.896444 24 6 0 1.334117 6.743022 9.357852 25 6 0 0.942809 7.293259 10.668775 26 6 0 0.251312 6.520555 11.608587 27 6 0 -0.109582 7.050658 12.834248 28 6 0 0.219246 8.374701 13.141963 29 6 0 0.909954 9.156843 12.212384 30 6 0 1.265692 8.615967 10.988829 31 6 0 -0.152268 8.928519 14.411069 32 1 0 4.406804 5.522725 0.474775 33 1 0 5.924918 8.891635 2.399820 34 1 0 0.837536 6.468217 4.697864 35 1 0 -0.576391 10.400742 4.425320 36 1 0 3.649660 8.417926 6.691884 37 1 0 0.581339 4.666589 9.388056 38 1 0 -0.010963 5.492667 11.387366 39 1 0 -0.645023 6.443933 13.555099 40 1 0 1.164723 10.182909 12.451171 41 1 0 1.800689 9.215453 10.263416 42 1 0 5.281239 8.253010 4.811648 43 1 0 5.595293 6.518209 5.014052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248053 0.000000 3 F 5.950582 5.293293 0.000000 4 O 2.845909 4.922463 4.201637 0.000000 5 H 3.744690 5.124832 4.314047 0.981565 0.000000 6 N 7.596620 7.036682 4.062977 4.797132 4.075764 7 N 5.585613 6.051511 4.042012 2.740053 1.910590 8 N 5.634046 6.201762 2.978100 2.939010 2.485995 9 N 2.562863 5.662648 5.321839 4.204278 5.168052 10 N 9.352001 11.778386 12.249330 11.749702 12.726894 11 C 6.837412 6.564789 4.514281 4.002381 3.132958 12 C 6.900631 6.790952 3.015580 4.231904 3.728514 13 C 4.671101 6.139070 2.757667 2.414648 2.476428 14 C 3.356132 4.910628 2.958926 1.378952 1.913760 15 C 3.720453 3.691837 2.415026 2.486159 2.958893 16 C 3.618574 2.337422 3.603407 2.806493 3.189427 17 C 4.741293 1.344723 3.989584 4.124444 4.394969 18 C 5.672011 2.401678 3.558681 5.043123 5.339731 19 C 5.858106 3.584066 2.339668 4.857837 5.125932 20 C 5.130517 4.058216 1.353582 3.790951 4.065629 21 C 2.869418 4.874462 3.235648 2.400544 3.214505 22 C 1.743756 5.046784 4.660538 2.909050 3.875565 23 C 1.714934 6.076040 7.056449 4.514624 5.441678 24 C 2.543128 6.207338 6.646741 4.946459 5.920784 25 C 3.989144 7.223322 7.692301 6.401146 7.377816 26 C 4.705517 8.071571 9.026510 7.372714 8.335975 27 C 6.079374 9.156439 10.065815 8.703418 9.673112 28 C 6.767378 9.478465 9.953526 9.170873 10.148402 29 C 6.299380 8.774950 8.767425 8.419068 9.386993 30 C 4.984048 7.637193 7.558572 7.035411 8.002805 31 C 8.196887 10.734528 11.207823 10.596941 11.574327 32 H 7.352665 6.855849 5.488788 4.584197 3.633402 33 H 7.405986 7.250371 2.738027 4.923393 4.573531 34 H 3.017456 2.587209 4.483304 2.439516 2.839625 35 H 6.324080 2.659922 4.490093 6.026464 6.367255 36 H 3.733638 5.620173 3.024842 3.327025 4.060228 37 H 2.444646 6.691360 8.093843 5.282511 6.154489 38 H 4.431289 8.058104 9.366270 7.234114 8.165329 39 H 6.775183 9.899634 11.078942 9.497694 10.454918 40 H 7.123141 9.266046 8.907052 9.031332 9.981295 41 H 4.918737 7.243252 6.636479 6.581992 7.521917 42 H 5.266858 6.498074 2.223441 3.351838 3.512639 43 H 4.665692 6.966031 3.798137 2.600908 2.689738 6 7 8 9 10 6 N 0.000000 7 N 2.247593 0.000000 8 N 2.184357 1.354980 0.000000 9 N 8.196832 6.630596 6.149516 0.000000 10 N 15.697703 14.237481 13.665396 7.611668 0.000000 11 C 1.353778 1.319036 2.091590 7.830354 15.431142 12 C 1.321355 2.197969 1.339545 7.200107 14.602110 13 C 3.608922 2.433171 1.453653 4.892792 12.325046 14 C 4.482802 2.890216 2.442429 3.774814 11.368364 15 C 4.963042 3.795166 3.314624 3.603484 10.970221 16 C 5.584990 4.288208 4.230763 4.023336 11.125949 17 C 6.163585 5.232582 5.153685 4.839018 11.389575 18 C 6.425816 5.895213 5.519253 5.128428 11.275087 19 C 5.683904 5.397555 4.753105 5.074280 11.463041 20 C 4.800378 4.314850 3.553119 4.521142 11.460857 21 C 5.791923 4.352828 3.768329 2.409360 9.945733 22 C 7.089910 5.402153 5.044519 1.299118 8.870249 23 C 9.186871 7.247659 7.169122 2.303254 7.766034 24 C 9.309305 7.570451 7.251756 1.377662 6.860229 25 C 10.640252 8.983699 8.579282 2.458661 5.385781 26 C 11.816523 10.044937 9.751778 3.743108 4.826359 27 C 13.051370 11.345026 10.983715 4.878498 3.505825 28 C 13.231826 11.694605 11.183101 5.072205 2.591194 29 C 12.201423 10.806118 10.185219 4.220048 3.506228 30 C 10.874363 9.434147 8.846484 2.835910 4.827383 31 C 14.590772 13.099185 12.551065 6.472169 1.157538 32 H 2.150585 2.099973 3.132957 8.588514 16.195265 33 H 2.149263 3.226992 2.128934 7.344877 14.520264 34 H 5.902092 4.280860 4.497791 4.099077 11.199102 35 H 7.456846 6.976473 6.602683 5.590463 11.058835 36 H 6.045162 4.895842 4.043618 2.567301 9.705570 37 H 10.040231 8.017714 8.055525 3.346336 7.734220 38 H 11.856590 9.960545 9.809001 4.102903 5.626871 39 H 13.959304 12.182522 11.890290 5.843221 3.488399 40 H 12.520474 11.279391 10.553404 4.848638 3.489137 41 H 10.099581 8.807135 8.112455 2.457663 5.643983 42 H 3.934606 3.309182 2.068821 4.954562 12.124541 43 H 4.151530 2.777858 2.083244 5.080774 12.383412 11 12 13 14 15 11 C 0.000000 12 C 2.092975 0.000000 13 C 3.481925 2.538610 0.000000 14 C 4.070599 3.611654 1.516239 0.000000 15 C 4.719104 4.143086 2.696454 1.568689 0.000000 16 C 5.113939 5.055693 3.897943 2.589578 1.478062 17 C 5.829534 5.736035 4.983477 3.819714 2.449147 18 C 6.391038 5.867077 5.300514 4.368518 2.816445 19 C 5.870365 4.958192 4.503480 3.885777 2.438489 20 C 4.940419 3.920107 3.176424 2.672800 1.468455 21 C 5.499458 4.799157 2.594240 1.467126 1.580600 22 C 6.622555 6.176329 3.871239 2.616953 2.687289 23 C 8.502884 8.397315 6.064546 4.789204 4.902439 24 C 8.808374 8.382161 6.024995 4.833138 4.740236 25 C 10.210694 9.654574 7.302078 6.185045 5.971786 26 C 11.291868 10.881620 8.499213 7.338972 7.181524 27 C 12.584457 12.071959 9.697479 8.584950 8.354699 28 C 12.902294 12.175043 9.860412 8.844173 8.506205 29 C 11.976884 11.099878 8.857147 7.921102 7.520285 30 C 10.613000 9.796829 7.530432 6.553119 6.195149 31 C 14.298691 13.510354 11.217000 10.236616 9.861422 32 H 1.080594 3.137315 4.464545 4.891790 5.498829 33 H 3.151065 1.079889 2.879942 4.054368 4.430631 34 H 5.195168 5.483694 4.174922 2.766658 2.218297 35 H 7.445989 6.913761 6.345805 5.379266 3.814431 36 H 5.972207 4.901367 2.750706 2.174595 2.208842 37 H 9.268308 9.314919 7.001920 5.728338 5.882195 38 H 11.217404 11.002712 8.617502 7.403657 7.351259 39 H 13.432195 13.013054 10.620974 9.481787 9.287466 40 H 12.407058 11.373456 9.226492 8.393702 7.921074 41 H 9.941780 8.981252 6.800535 5.919775 5.499109 42 H 4.148863 2.668417 1.085103 2.174925 2.908786 43 H 3.892994 3.181021 1.092688 2.116930 3.558608 16 17 18 19 20 16 C 0.000000 17 C 1.344305 0.000000 18 C 2.411850 1.445825 0.000000 19 C 2.773766 2.379303 1.349369 0.000000 20 C 2.436714 2.723630 2.344914 1.333777 0.000000 21 C 2.638878 3.743718 4.085333 3.664144 2.647601 22 C 3.118169 4.180375 4.713745 4.635944 3.879591 23 C 4.785161 5.672248 6.422828 6.699878 6.157483 24 C 4.861038 5.630816 6.082875 6.238345 5.773450 25 C 6.105696 6.701624 6.968347 7.142334 6.826850 26 C 7.155392 7.724217 8.100929 8.398897 8.118040 27 C 8.359646 8.826995 9.071314 9.363928 9.173898 28 C 8.655661 9.037195 9.059575 9.245172 9.128428 29 C 7.818349 8.187654 8.068382 8.125802 8.008027 30 C 6.516968 6.987394 6.964614 6.998601 6.779093 31 C 10.014844 10.324557 10.263606 10.451027 10.403765 32 H 5.661073 6.307304 6.993932 6.625379 5.796353 33 H 5.512364 6.100331 5.982417 4.896054 3.912849 34 H 1.081338 2.108079 3.394771 3.854948 3.427248 35 H 3.307928 2.181302 1.088691 2.160322 3.324100 36 H 3.477690 4.397983 4.405798 3.727717 2.718323 37 H 5.621066 6.457979 7.295651 7.673896 7.170975 38 H 7.192574 7.822728 8.380730 8.759088 8.427358 39 H 9.207804 9.667852 9.982904 10.342432 10.161328 40 H 8.320998 8.611447 8.315237 8.278017 8.227578 41 H 5.989596 6.448523 6.282450 6.167498 5.932548 42 H 4.305139 5.236840 5.259119 4.253192 2.952803 43 H 4.680149 5.869652 6.284269 5.536320 4.206505 21 22 23 24 25 21 C 0.000000 22 C 1.477312 0.000000 23 C 3.890056 2.424753 0.000000 24 C 3.615483 2.219614 1.365253 0.000000 25 C 4.864387 3.588335 2.539003 1.474585 0.000000 26 C 6.102841 4.727135 3.023472 2.507542 1.399459 27 C 7.283248 5.975489 4.405833 3.776803 2.419847 28 C 7.447480 6.306959 5.211225 4.269052 2.794588 29 C 6.478805 5.512738 4.953610 3.762286 2.420073 30 C 5.120305 4.128706 3.772915 2.484490 1.398658 31 C 8.823084 7.722871 6.621260 5.702696 4.228243 32 H 6.330638 7.342007 9.050911 9.478375 10.911081 33 H 5.009744 6.457733 8.786406 8.608496 9.785287 34 H 2.951440 3.071427 4.320480 4.694422 6.028561 35 H 4.933856 5.378820 6.853711 6.431082 7.137586 36 H 1.084754 2.125746 4.475428 3.908252 4.940403 37 H 4.931709 3.482997 1.079537 2.208882 2.944537 38 H 6.306919 4.852577 2.723920 2.737070 2.160598 39 H 8.228572 6.869407 5.064042 4.650089 3.401974 40 H 6.932388 6.144331 5.894658 4.629270 3.402391 41 H 4.458365 3.726432 4.039318 2.674071 2.143620 42 H 2.759899 4.148418 6.474874 6.207077 7.351804 43 H 3.058573 4.074464 6.036095 6.089069 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383293 0.000000 28 C 2.406268 1.398537 0.000000 29 C 2.783594 2.421196 1.397477 0.000000 30 C 2.409111 2.783369 2.406085 1.384263 0.000000 31 C 3.716864 2.452458 1.433656 2.452482 3.717530 32 H 11.925836 13.247223 13.642840 12.775220 11.400880 33 H 11.073085 12.193510 12.174381 11.023003 9.775247 34 H 6.935740 8.212005 8.678697 7.981351 6.661260 35 H 8.206111 9.063721 8.984305 8.024641 7.046867 36 H 6.270786 7.330073 7.305692 6.207085 4.917953 37 H 2.911506 4.247046 5.288953 5.314810 4.316063 38 H 1.083643 2.128504 3.381971 3.867161 3.397600 39 H 2.144340 1.083715 2.155344 3.403046 3.867080 40 H 3.867442 3.403175 2.154237 1.083853 2.145681 41 H 3.387113 3.865832 3.390260 2.143669 1.082511 42 H 8.631335 9.740057 9.748473 8.642681 7.376579 43 H 8.487993 9.694564 9.920250 8.985030 7.670983 31 32 33 34 35 31 C 0.000000 32 H 15.053401 0.000000 33 H 13.461191 4.166536 0.000000 34 H 10.068722 5.609645 6.085673 0.000000 35 H 10.102599 8.014618 6.974746 4.187866 0.000000 36 H 8.619814 6.899848 4.880882 3.960495 5.189256 37 H 6.628189 9.737235 9.759114 5.030846 7.671349 38 H 4.579065 11.772944 11.294408 6.813302 8.536919 39 H 2.673699 14.052205 13.175569 8.980489 9.950573 40 H 2.673791 13.253772 11.196272 8.603474 8.215425 41 H 4.593408 10.781724 8.885396 6.280951 6.413952 42 H 11.051162 5.198804 2.576641 4.790086 6.250907 43 H 11.275991 4.796721 3.546267 4.768514 7.315077 36 37 38 39 40 36 H 0.000000 37 H 5.545851 0.000000 38 H 6.633616 2.242870 0.000000 39 H 8.333347 4.693310 2.450715 0.000000 40 H 6.516093 6.336624 4.950989 4.298114 0.000000 41 H 4.100072 4.790119 4.290045 4.949546 2.475216 42 H 2.494901 7.476295 8.880707 10.716402 8.890024 43 H 3.195235 6.906529 8.549911 10.578116 9.400569 41 42 43 41 H 0.000000 42 H 6.539289 0.000000 43 H 7.016407 1.774578 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203213 0.0637770 0.0616425 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4969087414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000254 -0.000312 0.000191 Rot= 1.000000 0.000006 -0.000007 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980356 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001081 -0.000011231 0.000006389 2 9 -0.000004393 -0.000004563 -0.000001445 3 9 -0.000002959 -0.000001658 0.000003676 4 8 0.000003303 -0.000016020 -0.000017588 5 1 -0.000006465 0.000002992 0.000010996 6 7 0.000002623 0.000012050 -0.000025023 7 7 0.000005380 0.000006801 -0.000000353 8 7 -0.000010985 0.000005188 -0.000015722 9 7 -0.000001551 0.000000644 0.000003626 10 7 -0.000002761 0.000005149 0.000010300 11 6 -0.000003733 -0.000013184 0.000019048 12 6 0.000007715 -0.000014164 0.000023937 13 6 -0.000004075 -0.000003897 0.000001341 14 6 0.000000963 0.000024929 0.000003457 15 6 0.000004436 -0.000017519 -0.000004148 16 6 -0.000001986 0.000015523 0.000000403 17 6 0.000006612 -0.000001534 -0.000002208 18 6 0.000001276 0.000003872 0.000003724 19 6 0.000003450 -0.000001106 -0.000005914 20 6 0.000004649 0.000007477 -0.000001028 21 6 -0.000000186 -0.000004357 0.000010008 22 6 -0.000002526 0.000003277 -0.000005237 23 6 -0.000001082 0.000008530 -0.000008283 24 6 0.000000958 -0.000000671 0.000004026 25 6 0.000002348 0.000005338 0.000000386 26 6 0.000000827 -0.000000291 -0.000011097 27 6 -0.000003417 0.000007408 0.000011882 28 6 -0.000001473 -0.000005621 -0.000001326 29 6 -0.000000571 0.000009347 0.000007435 30 6 -0.000000791 -0.000016711 -0.000004920 31 6 0.000000561 -0.000007816 -0.000011667 32 1 0.000000651 0.000002101 -0.000001649 33 1 -0.000000587 0.000000369 0.000002703 34 1 -0.000000281 -0.000001394 -0.000002331 35 1 0.000004546 0.000002145 0.000003224 36 1 -0.000000601 0.000002211 -0.000001251 37 1 -0.000000695 -0.000001138 -0.000002786 38 1 -0.000003072 0.000001074 -0.000000244 39 1 -0.000000608 0.000000278 -0.000002245 40 1 -0.000000399 -0.000003626 -0.000000407 41 1 0.000000616 0.000001044 -0.000000532 42 1 -0.000000683 -0.000000152 0.000001415 43 1 0.000003887 -0.000001094 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025023 RMS 0.000007224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013955 RMS 0.000003465 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.60D-08 DEPred=-1.23D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00108 0.00206 0.00551 0.01031 0.01105 Eigenvalues --- 0.01457 0.01475 0.01558 0.01721 0.01804 Eigenvalues --- 0.01851 0.01876 0.01958 0.02092 0.02118 Eigenvalues --- 0.02123 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02238 0.02326 0.02393 Eigenvalues --- 0.02442 0.02477 0.02510 0.02535 0.02604 Eigenvalues --- 0.02749 0.03012 0.03480 0.03733 0.04685 Eigenvalues --- 0.04922 0.05496 0.05767 0.06248 0.06511 Eigenvalues --- 0.08579 0.08821 0.09328 0.11063 0.12663 Eigenvalues --- 0.13247 0.15841 0.15879 0.15955 0.15993 Eigenvalues --- 0.16000 0.16000 0.16007 0.16076 0.16335 Eigenvalues --- 0.16656 0.17827 0.18032 0.20389 0.21160 Eigenvalues --- 0.22038 0.22716 0.22933 0.22984 0.23459 Eigenvalues --- 0.23932 0.24126 0.24323 0.24760 0.24996 Eigenvalues --- 0.25019 0.25341 0.25903 0.26034 0.27892 Eigenvalues --- 0.29514 0.30163 0.31462 0.31575 0.33223 Eigenvalues --- 0.33297 0.33543 0.34614 0.35014 0.35078 Eigenvalues --- 0.35242 0.35293 0.35366 0.35435 0.35475 Eigenvalues --- 0.35493 0.35547 0.35685 0.35811 0.35947 Eigenvalues --- 0.36022 0.36145 0.36321 0.40371 0.42185 Eigenvalues --- 0.42749 0.43148 0.45492 0.46021 0.46678 Eigenvalues --- 0.46984 0.47844 0.48214 0.49296 0.49889 Eigenvalues --- 0.50376 0.51434 0.52373 0.52770 0.54503 Eigenvalues --- 0.55940 0.56296 0.58324 0.60438 0.64651 Eigenvalues --- 0.65491 0.69250 1.43329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.43837895D-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: 2.36998 -1.36998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111094 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 0.00001 0.00001 0.00000 0.00001 3.29523 R2 3.24076 -0.00000 -0.00001 -0.00000 -0.00001 3.24075 R3 2.54116 0.00001 -0.00004 0.00002 -0.00002 2.54114 R4 2.55790 -0.00001 0.00005 -0.00002 0.00003 2.55793 R5 1.85489 -0.00001 -0.00000 -0.00001 -0.00001 1.85488 R6 2.60584 0.00001 -0.00001 0.00001 -0.00000 2.60584 R7 2.55827 0.00001 0.00001 0.00001 0.00001 2.55828 R8 2.49700 0.00001 -0.00003 0.00002 -0.00001 2.49699 R9 2.56054 -0.00001 0.00002 -0.00001 0.00001 2.56055 R10 2.49262 -0.00001 -0.00000 -0.00000 -0.00001 2.49261 R11 2.53137 -0.00001 0.00003 -0.00002 0.00001 2.53139 R12 2.74701 -0.00000 -0.00002 0.00001 -0.00001 2.74700 R13 2.45498 0.00000 0.00000 0.00000 0.00001 2.45498 R14 2.60340 -0.00000 0.00001 -0.00000 0.00001 2.60341 R15 2.18743 0.00001 0.00005 -0.00001 0.00004 2.18747 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86528 -0.00001 0.00003 -0.00001 0.00003 2.86530 R19 2.05055 0.00000 -0.00000 -0.00000 -0.00001 2.05054 R20 2.06488 0.00000 -0.00002 0.00001 -0.00001 2.06487 R21 2.96439 -0.00001 -0.00005 0.00002 -0.00003 2.96436 R22 2.77247 0.00000 -0.00001 -0.00000 -0.00001 2.77245 R23 2.79313 -0.00000 -0.00000 -0.00001 -0.00001 2.79312 R24 2.77498 0.00000 -0.00005 0.00002 -0.00003 2.77494 R25 2.98690 0.00000 0.00008 -0.00001 0.00007 2.98697 R26 2.54037 -0.00001 0.00001 -0.00000 0.00000 2.54037 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73221 0.00000 0.00002 -0.00001 0.00001 2.73222 R29 2.54994 0.00000 0.00001 0.00001 0.00002 2.54996 R30 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R31 2.52047 -0.00000 0.00001 0.00000 0.00001 2.52048 R32 2.79171 -0.00000 -0.00001 0.00000 -0.00001 2.79170 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04988 R34 2.57995 -0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00001 0.00000 -0.00000 2.04003 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64459 -0.00000 0.00001 -0.00000 0.00000 2.64460 R38 2.64308 -0.00001 0.00003 -0.00002 0.00001 2.64309 R39 2.61404 0.00001 -0.00001 0.00001 -0.00000 2.61404 R40 2.04779 -0.00000 -0.00001 0.00000 -0.00001 2.04778 R41 2.64285 -0.00001 0.00001 -0.00001 0.00000 2.64286 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00001 -0.00000 0.00001 2.64085 R44 2.70922 -0.00000 -0.00001 0.00000 -0.00001 2.70921 R45 2.61588 0.00001 -0.00002 0.00001 -0.00001 2.61587 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00001 0.00000 -0.00000 2.04565 A1 1.55370 -0.00000 0.00001 -0.00000 0.00001 1.55371 A2 1.86983 0.00000 -0.00000 -0.00000 -0.00000 1.86983 A3 1.79684 -0.00001 0.00003 -0.00003 0.00000 1.79685 A4 1.79620 0.00000 0.00001 -0.00001 0.00000 1.79621 A5 1.90791 0.00001 -0.00001 0.00001 -0.00000 1.90791 A6 2.09486 -0.00000 -0.00003 0.00001 -0.00002 2.09484 A7 2.28029 -0.00000 0.00004 -0.00002 0.00002 2.28031 A8 1.95481 0.00000 -0.00001 0.00001 -0.00000 1.95480 A9 1.99781 0.00000 -0.00002 0.00002 -0.00000 1.99781 A10 2.15950 -0.00000 0.00004 -0.00002 0.00001 2.15951 A11 2.12588 0.00000 -0.00002 0.00001 -0.00001 2.12587 A12 1.92597 0.00000 -0.00001 0.00001 -0.00000 1.92597 A13 2.21206 0.00000 0.00005 -0.00002 0.00003 2.21209 A14 2.14515 -0.00000 -0.00003 0.00000 -0.00003 2.14512 A15 1.93091 -0.00000 -0.00003 0.00003 0.00000 1.93092 A16 1.88982 0.00000 0.00002 -0.00001 0.00001 1.88984 A17 1.90193 -0.00000 0.00002 -0.00002 -0.00000 1.90193 A18 1.96173 -0.00000 0.00001 -0.00001 0.00000 1.96173 A19 1.87371 0.00000 -0.00003 0.00002 -0.00002 1.87369 A20 1.90494 -0.00000 0.00002 -0.00001 0.00000 1.90494 A21 1.97122 -0.00000 0.00001 -0.00000 0.00001 1.97123 A22 2.00466 0.00000 0.00002 -0.00002 -0.00001 2.00466 A23 2.00676 0.00000 0.00000 -0.00001 -0.00001 2.00675 A24 2.12689 -0.00000 -0.00005 0.00003 -0.00002 2.12687 A25 2.10850 -0.00000 -0.00002 0.00001 -0.00001 2.10850 A26 2.03122 0.00000 0.00005 -0.00002 0.00003 2.03125 A27 2.15129 -0.00000 0.00003 0.00001 0.00004 2.15133 A28 1.94743 -0.00000 -0.00000 0.00000 -0.00000 1.94743 A29 2.08073 0.00000 -0.00002 0.00002 0.00000 2.08073 A30 2.10290 -0.00000 -0.00006 -0.00000 -0.00006 2.10284 A31 2.10008 0.00000 -0.00001 0.00001 -0.00000 2.10008 A32 2.08309 -0.00000 -0.00001 0.00000 -0.00000 2.08309 A33 2.09993 -0.00000 0.00001 -0.00001 0.00000 2.09993 A34 2.10734 -0.00000 0.00004 -0.00002 0.00002 2.10736 A35 2.07230 0.00001 -0.00002 0.00002 -0.00000 2.07230 A36 2.08723 -0.00000 -0.00001 0.00000 -0.00001 2.08722 A37 2.03585 0.00000 0.00003 0.00001 0.00003 2.03588 A38 2.06110 0.00000 -0.00006 0.00002 -0.00004 2.06106 A39 2.17161 -0.00000 0.00004 -0.00003 0.00002 2.17163 A40 2.12649 -0.00000 -0.00006 -0.00001 -0.00006 2.12643 A41 2.05309 -0.00000 -0.00003 0.00001 -0.00002 2.05307 A42 2.11289 0.00000 -0.00002 -0.00001 -0.00003 2.11286 A43 2.10989 -0.00000 0.00004 0.00001 0.00005 2.10993 A44 2.18934 0.00001 -0.00002 0.00001 -0.00000 2.18933 A45 2.02612 -0.00000 0.00004 -0.00001 0.00003 2.02615 A46 2.14606 0.00000 0.00004 0.00001 0.00004 2.14610 A47 1.92955 -0.00000 0.00003 -0.00003 -0.00000 1.92955 A48 1.94102 -0.00000 -0.00003 0.00001 -0.00003 1.94099 A49 1.98897 -0.00000 -0.00000 -0.00001 -0.00001 1.98896 A50 2.19482 0.00000 0.00000 0.00001 0.00001 2.19483 A51 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A52 1.93377 0.00001 -0.00001 0.00000 -0.00000 1.93376 A53 2.10019 -0.00001 0.00003 -0.00002 0.00001 2.10021 A54 2.24921 -0.00000 -0.00002 0.00001 -0.00001 2.24920 A55 1.99349 -0.00000 0.00001 -0.00001 0.00001 1.99349 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21194 0.00000 -0.00001 0.00001 -0.00001 2.21193 A58 2.12012 0.00000 -0.00001 0.00000 -0.00000 2.12012 A59 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00001 -0.00000 0.00001 2.07438 A61 2.10871 0.00000 -0.00001 0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00001 -0.00000 0.00001 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00001 0.00000 -0.00001 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09422 0.00000 0.00000 0.00000 0.00001 2.09423 A67 2.09407 -0.00000 0.00002 -0.00000 0.00001 2.09409 A68 2.09389 -0.00000 -0.00002 0.00001 -0.00001 2.09388 A69 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A70 2.09012 -0.00000 -0.00001 -0.00000 -0.00001 2.09011 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09379 A72 2.09929 0.00000 0.00001 -0.00000 0.00001 2.09929 A73 2.10883 0.00000 -0.00000 0.00001 0.00000 2.10884 A74 2.07655 -0.00000 -0.00001 0.00000 -0.00001 2.07654 A75 2.09780 -0.00000 0.00002 -0.00001 0.00001 2.09781 A76 3.14155 0.00000 0.00006 -0.00000 0.00005 3.14161 A77 3.14179 0.00000 -0.00004 0.00008 0.00004 3.14184 D1 0.00902 0.00000 -0.00009 0.00029 0.00020 0.00923 D2 3.12485 0.00000 -0.00002 0.00017 0.00015 3.12501 D3 -0.00771 -0.00000 0.00011 -0.00030 -0.00019 -0.00790 D4 3.13962 -0.00000 0.00018 -0.00010 0.00008 3.13970 D5 -0.81290 -0.00000 0.00015 -0.00006 0.00010 -0.81280 D6 1.73319 -0.00000 0.00011 -0.00004 0.00006 1.73325 D7 2.95407 0.00000 0.00017 -0.00006 0.00010 2.95417 D8 -0.00822 0.00000 -0.00002 0.00004 0.00002 -0.00820 D9 3.13400 0.00000 -0.00003 0.00006 0.00003 3.13403 D10 0.00774 -0.00000 0.00008 -0.00016 -0.00008 0.00766 D11 -3.13212 0.00000 -0.00003 0.00002 -0.00001 -3.13213 D12 -0.00005 -0.00000 0.00008 -0.00017 -0.00009 -0.00014 D13 3.12614 0.00000 0.00003 -0.00007 -0.00004 3.12609 D14 0.00524 -0.00000 -0.00004 0.00008 0.00004 0.00528 D15 -3.13698 0.00000 -0.00003 0.00007 0.00003 -3.13694 D16 -0.00512 0.00000 -0.00010 0.00022 0.00011 -0.00501 D17 3.13482 -0.00000 0.00000 0.00005 0.00005 3.13487 D18 -3.12913 0.00000 -0.00004 0.00010 0.00006 -3.12907 D19 0.01081 -0.00000 0.00006 -0.00007 -0.00000 0.01080 D20 -0.87116 -0.00000 -0.00012 -0.00007 -0.00019 -0.87135 D21 -3.02814 -0.00000 -0.00013 -0.00008 -0.00020 -3.02834 D22 1.18498 0.00000 -0.00017 -0.00004 -0.00021 1.18477 D23 2.25127 0.00000 -0.00019 0.00006 -0.00013 2.25114 D24 0.09430 0.00000 -0.00020 0.00005 -0.00014 0.09415 D25 -1.97578 0.00000 -0.00024 0.00008 -0.00015 -1.97593 D26 -0.00768 -0.00000 0.00005 -0.00020 -0.00015 -0.00784 D27 -3.12507 -0.00000 -0.00002 -0.00009 -0.00011 -3.12518 D28 0.00154 -0.00000 0.00004 -0.00004 -0.00000 0.00154 D29 -3.14046 0.00000 -0.00007 0.00005 -0.00002 -3.14049 D30 1.15046 -0.00000 -0.00002 0.00002 0.00000 1.15046 D31 -1.34857 0.00000 0.00000 0.00003 0.00003 -1.34854 D32 -2.65711 -0.00000 -0.00003 0.00002 -0.00001 -2.65712 D33 -3.01779 -0.00000 -0.00001 0.00003 0.00002 -3.01777 D34 0.76636 0.00000 0.00002 0.00003 0.00005 0.76641 D35 -0.54218 -0.00000 -0.00001 0.00003 0.00001 -0.54217 D36 -0.92288 -0.00000 -0.00001 0.00002 0.00001 -0.92287 D37 2.86128 0.00000 0.00002 0.00003 0.00004 2.86132 D38 1.55273 -0.00000 -0.00001 0.00002 0.00001 1.55274 D39 -0.03786 0.00000 0.00007 -0.00004 0.00003 -0.03784 D40 -2.56358 0.00000 -0.00008 -0.00001 -0.00010 -2.56368 D41 2.44994 -0.00000 0.00004 -0.00004 0.00000 2.44994 D42 -0.07578 -0.00000 -0.00011 -0.00001 -0.00012 -0.07590 D43 0.10082 -0.00000 -0.00000 0.00003 0.00003 0.10085 D44 2.67439 0.00000 -0.00004 0.00006 0.00001 2.67441 D45 -2.36222 -0.00000 -0.00000 0.00004 0.00003 -2.36218 D46 0.21135 0.00000 -0.00004 0.00006 0.00002 0.21137 D47 -2.85077 0.00000 -0.00017 0.00006 -0.00011 -2.85088 D48 0.30531 0.00000 -0.00016 0.00003 -0.00013 0.30517 D49 -0.25539 -0.00000 -0.00003 0.00004 0.00001 -0.25538 D50 2.90069 -0.00000 -0.00002 0.00001 -0.00001 2.90068 D51 2.32443 -0.00000 -0.00017 0.00006 -0.00011 2.32432 D52 -0.80268 -0.00000 -0.00017 0.00004 -0.00013 -0.80281 D53 0.02694 -0.00000 0.00024 -0.00015 0.00009 0.02703 D54 3.04014 0.00000 0.00021 -0.00008 0.00013 3.04027 D55 -2.52446 -0.00000 0.00008 -0.00012 -0.00004 -2.52450 D56 0.48874 0.00000 0.00005 -0.00004 0.00000 0.48875 D57 1.18699 -0.00000 0.00021 -0.00016 0.00006 1.18705 D58 -2.08299 0.00000 0.00018 -0.00008 0.00010 -2.08289 D59 -0.21611 0.00000 0.00012 -0.00006 0.00006 -0.21605 D60 -2.56749 0.00000 0.00009 -0.00004 0.00006 -2.56744 D61 2.31309 -0.00000 -0.00002 -0.00003 -0.00005 2.31304 D62 -0.03829 -0.00000 -0.00005 -0.00000 -0.00005 -0.03834 D63 3.13287 0.00000 -0.00001 -0.00001 -0.00002 3.13285 D64 -0.20424 0.00000 0.00003 -0.00002 0.00001 -0.20423 D65 -0.02335 0.00000 -0.00002 0.00002 -0.00000 -0.02335 D66 2.92273 0.00000 0.00002 0.00000 0.00002 2.92276 D67 -2.85026 0.00000 0.00003 -0.00001 0.00002 -2.85024 D68 0.46608 0.00000 -0.00005 0.00002 -0.00004 0.46604 D69 0.48292 0.00000 -0.00002 0.00001 -0.00000 0.48291 D70 -2.48392 0.00000 -0.00010 0.00003 -0.00007 -2.48399 D71 -0.25586 -0.00000 0.00002 -0.00002 0.00000 -0.25586 D72 2.69870 -0.00000 0.00010 -0.00004 0.00006 2.69876 D73 2.76929 0.00000 -0.00008 0.00012 0.00004 2.76933 D74 -0.23949 0.00000 -0.00004 0.00004 -0.00000 -0.23950 D75 -0.08938 0.00000 -0.00054 0.00018 -0.00036 -0.08974 D76 3.02496 0.00000 -0.00047 0.00006 -0.00041 3.02454 D77 1.25010 0.00000 -0.00058 0.00021 -0.00037 1.24972 D78 -1.91875 -0.00000 -0.00050 0.00008 -0.00043 -1.91918 D79 -2.68614 0.00000 -0.00053 0.00017 -0.00036 -2.68650 D80 0.42819 -0.00000 -0.00045 0.00004 -0.00041 0.42778 D81 0.00528 0.00000 -0.00011 0.00026 0.00015 0.00543 D82 -3.13587 0.00000 0.00002 0.00016 0.00018 -3.13569 D83 3.14051 -0.00000 -0.00018 0.00003 -0.00015 3.14036 D84 -0.00063 -0.00000 -0.00006 -0.00007 -0.00013 -0.00076 D85 -3.13756 -0.00000 -0.00128 -0.00022 -0.00150 -3.13906 D86 0.00404 -0.00000 -0.00130 -0.00020 -0.00150 0.00254 D87 0.00357 -0.00000 -0.00142 -0.00011 -0.00152 0.00205 D88 -3.13801 -0.00000 -0.00143 -0.00009 -0.00152 -3.13954 D89 -3.14119 -0.00000 -0.00009 0.00000 -0.00009 -3.14128 D90 0.00086 -0.00000 -0.00017 -0.00001 -0.00018 0.00067 D91 0.00039 -0.00000 -0.00008 -0.00001 -0.00009 0.00030 D92 -3.14075 -0.00000 -0.00016 -0.00002 -0.00018 -3.14093 D93 3.14150 0.00000 0.00008 -0.00001 0.00007 3.14157 D94 -0.00017 0.00000 0.00007 -0.00000 0.00006 -0.00011 D95 -0.00008 0.00000 0.00006 0.00001 0.00007 -0.00002 D96 3.14143 0.00000 0.00005 0.00001 0.00006 3.14149 D97 -0.00037 0.00000 0.00004 0.00001 0.00005 -0.00033 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14077 0.00000 0.00012 0.00002 0.00014 3.14091 D100 -0.00055 0.00000 0.00008 0.00001 0.00009 -0.00046 D101 0.00004 -0.00000 0.00002 -0.00000 0.00002 0.00006 D102 -3.14129 -0.00000 0.00001 -0.00001 -0.00000 -3.14129 D103 3.14136 0.00000 0.00006 0.00001 0.00007 3.14143 D104 0.00004 0.00000 0.00005 -0.00000 0.00005 0.00008 D105 0.00026 -0.00000 -0.00003 -0.00000 -0.00004 0.00023 D106 -3.14151 -0.00000 -0.00002 -0.00000 -0.00002 -3.14153 D107 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D108 -0.00018 0.00000 -0.00001 0.00001 -0.00000 -0.00019 D109 -0.00024 0.00000 -0.00001 0.00000 -0.00001 -0.00025 D110 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14153 -0.00000 -0.00002 -0.00000 -0.00002 3.14151 D112 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006358 0.000006 NO RMS Displacement 0.001111 0.000004 NO Predicted change in Energy=-1.219194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734452 5.275227 7.320152 2 9 0 -1.122453 7.879648 3.771363 3 9 0 3.837227 9.718706 3.967160 4 8 0 3.138431 5.676792 4.877441 5 1 0 3.375006 5.429437 3.957491 6 7 0 5.314826 7.408756 0.969014 7 7 0 4.492643 6.002656 2.517747 8 7 0 4.996056 7.112722 3.109613 9 7 0 2.017849 7.546939 8.472228 10 7 0 -0.451092 9.375311 15.436340 11 6 0 4.704131 6.230374 1.235849 12 6 0 5.476478 7.937021 2.169334 13 6 0 4.934637 7.257953 4.554684 14 6 0 3.531112 6.986003 5.059841 15 6 0 2.381724 8.044560 4.921640 16 6 0 1.045593 7.520876 4.567866 17 6 0 0.092788 8.348680 4.105199 18 6 0 0.286150 9.778910 4.191658 19 6 0 1.561777 10.218810 4.182279 20 6 0 2.591322 9.395767 4.386276 21 6 0 3.041202 7.613810 6.292028 22 6 0 2.291716 6.926967 7.363920 23 6 0 1.091007 5.481487 8.896356 24 6 0 1.333991 6.743197 9.357835 25 6 0 0.942823 7.293362 10.668829 26 6 0 0.249752 6.521195 11.607924 27 6 0 -0.110897 7.051192 12.833703 28 6 0 0.219728 8.374601 13.142230 29 6 0 0.911952 9.156232 12.213344 30 6 0 1.267447 8.615457 10.989678 31 6 0 -0.151533 8.928300 14.411458 32 1 0 4.407810 5.522344 0.475213 33 1 0 5.924390 8.892230 2.399786 34 1 0 0.837699 6.467669 4.697577 35 1 0 -0.577294 10.399774 4.424561 36 1 0 3.649039 8.418453 6.691735 37 1 0 0.581138 4.666799 9.387999 38 1 0 -0.014037 5.493846 11.386013 39 1 0 -0.647567 6.444893 13.553994 40 1 0 1.168088 10.181810 12.452762 41 1 0 1.803611 9.214533 10.264791 42 1 0 5.280893 8.253691 4.811699 43 1 0 5.595384 6.519008 5.014390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247744 0.000000 3 F 5.950523 5.293288 0.000000 4 O 2.845918 4.922511 4.201666 0.000000 5 H 3.744687 5.124970 4.314113 0.981559 0.000000 6 N 7.596576 7.036580 4.063009 4.797103 4.075733 7 N 5.585684 6.051773 4.042202 2.740115 1.910643 8 N 5.634100 6.201794 2.978157 2.939027 2.485991 9 N 2.562864 5.663066 5.321874 4.204242 5.168030 10 N 9.351994 11.779618 12.249477 11.749641 12.726858 11 C 6.837400 6.564908 4.514426 4.002382 3.132955 12 C 6.900640 6.790853 3.015580 4.231896 3.728494 13 C 4.671210 6.139091 2.757680 2.414664 2.476401 14 C 3.356151 4.910646 2.958939 1.378950 1.913751 15 C 3.720353 3.691827 2.415013 2.486138 2.958895 16 C 3.618362 2.337425 3.603404 2.806502 3.189489 17 C 4.741002 1.344711 3.989592 4.124474 4.395083 18 C 5.671703 2.401668 3.558675 5.043132 5.339830 19 C 5.857907 3.584079 2.339670 4.857882 5.126053 20 C 5.130371 4.058184 1.353598 3.790956 4.065685 21 C 2.869426 4.874468 3.235622 2.400531 3.214494 22 C 1.743762 5.046842 4.660514 2.909028 3.875547 23 C 1.714930 6.075864 7.056395 4.514617 5.441667 24 C 2.543120 6.207600 6.646745 4.946428 5.920761 25 C 3.989134 7.223859 7.692349 6.401107 7.377790 26 C 4.705503 8.070937 9.026368 7.372712 8.335962 27 C 6.079359 9.156177 10.065728 8.703402 9.673093 28 C 6.767356 9.479429 9.953634 9.170809 10.148359 29 C 6.299369 8.776988 8.767735 8.418978 9.386946 30 C 4.984041 7.639182 7.558882 7.035324 8.002761 31 C 8.196859 10.735640 11.207957 10.596869 11.574279 32 H 7.352625 6.856041 5.488963 4.584189 3.633398 33 H 7.405963 7.250141 2.737878 4.923351 4.573482 34 H 3.017281 2.587228 4.483293 2.439509 2.839644 35 H 6.323733 2.659869 4.490107 6.026464 6.367344 36 H 3.733688 5.620144 3.024795 3.327025 4.060222 37 H 2.444649 6.691129 8.093786 5.282515 6.154488 38 H 4.431279 8.056273 9.365952 7.234158 8.165335 39 H 6.775170 9.898682 11.078746 9.497702 10.454908 40 H 7.123132 9.268937 8.907537 9.031220 9.981240 41 H 4.918721 7.246266 6.637013 6.581861 7.521852 42 H 5.266956 6.498081 2.223441 3.351847 3.512618 43 H 4.665869 6.966046 3.798141 2.600905 2.689662 6 7 8 9 10 6 N 0.000000 7 N 2.247593 0.000000 8 N 2.184357 1.354982 0.000000 9 N 8.196790 6.630630 6.149463 0.000000 10 N 15.697664 14.237463 13.665245 7.611666 0.000000 11 C 1.353785 1.319032 2.091591 7.830366 15.431166 12 C 1.321349 2.197974 1.339552 7.200052 14.601993 13 C 3.608922 2.433155 1.453649 4.892680 12.324760 14 C 4.482769 2.890286 2.442438 3.774785 11.368310 15 C 4.962921 3.795267 3.314588 3.603707 10.970627 16 C 5.584860 4.288372 4.230750 4.023680 11.126667 17 C 6.163505 5.232835 5.153719 4.839379 11.390545 18 C 6.425780 5.895478 5.519293 5.128718 11.276049 19 C 5.683912 5.397833 4.753175 5.074500 11.463726 20 C 4.800351 4.315047 3.553155 4.521287 11.461265 21 C 5.791881 4.352895 3.768329 2.409356 9.945725 22 C 7.089861 5.402205 5.044510 1.299121 8.870251 23 C 9.186825 7.247716 7.169151 2.303262 7.766037 24 C 9.309260 7.570488 7.251727 1.377666 6.860231 25 C 10.640213 8.983723 8.579223 2.458666 5.385784 26 C 11.816477 10.045015 9.751850 3.743115 4.826378 27 C 13.051327 11.345084 10.983745 4.878502 3.505849 28 C 13.231782 11.694596 11.182980 5.072197 2.591208 29 C 12.201391 10.806063 10.184977 4.220046 3.506221 30 C 10.874333 9.434100 8.846251 2.835911 4.827375 31 C 14.590729 13.099164 12.550923 6.472158 1.157557 32 H 2.150597 2.099963 3.132954 8.588548 16.195357 33 H 2.149272 3.226988 2.128921 7.344754 14.520051 34 H 5.901906 4.280948 4.497739 4.099460 11.199839 35 H 7.456813 6.976736 6.602728 5.590800 11.060051 36 H 6.045153 4.895909 4.043635 2.567191 9.705398 37 H 10.040191 8.017776 8.055567 3.346339 7.734211 38 H 11.856539 9.960682 9.809209 4.102913 5.626894 39 H 13.959258 12.182614 11.890398 5.843226 3.488435 40 H 12.520452 11.279295 10.553059 4.848637 3.489115 41 H 10.099550 8.807027 8.112082 2.457651 5.643975 42 H 3.934628 3.309186 2.068825 4.954435 12.124218 43 H 4.151557 2.777747 2.083234 5.080556 12.382867 11 12 13 14 15 11 C 0.000000 12 C 2.092978 0.000000 13 C 3.481913 2.538626 0.000000 14 C 4.070609 3.611635 1.516252 0.000000 15 C 4.719099 4.142977 2.696437 1.568673 0.000000 16 C 5.113965 5.055579 3.897944 2.589582 1.478055 17 C 5.829655 5.735953 4.983496 3.819726 2.449141 18 C 6.391203 5.867014 5.300514 4.368506 2.816429 19 C 5.870559 4.958165 4.503504 3.885799 2.438510 20 C 4.940533 3.920064 3.176435 2.672800 1.468437 21 C 5.499470 4.799129 2.594242 1.467119 1.580639 22 C 6.622555 6.176296 3.871225 2.616939 2.687350 23 C 8.502873 8.397310 6.064605 4.789210 4.902414 24 C 8.808376 8.382121 6.024938 4.833120 4.740371 25 C 10.210705 9.654519 7.301959 6.185019 5.972012 26 C 11.291856 10.881645 8.499362 7.338989 7.181388 27 C 12.584452 12.071959 9.697541 8.584953 8.354680 28 C 12.902306 12.174948 9.860183 8.844122 8.506542 29 C 11.976923 11.099708 8.856666 7.921017 7.520971 30 C 10.613040 9.796668 7.529957 6.553036 6.195856 31 C 14.298704 13.510245 11.216736 10.236559 9.861796 32 H 1.080592 3.137318 4.464524 4.891800 5.498846 33 H 3.151073 1.079888 2.879941 4.054302 4.430437 34 H 5.195110 5.483546 4.174909 2.766655 2.218288 35 H 7.446155 6.913707 6.345814 5.379257 3.814434 36 H 5.972236 4.901370 2.750729 2.174604 2.208874 37 H 9.268300 9.314925 7.001997 5.728351 5.882154 38 H 11.217371 11.002819 8.617917 7.403720 7.350778 39 H 13.432177 13.013103 10.621188 9.481814 9.287253 40 H 12.407118 11.373222 9.225804 8.393590 7.922029 41 H 9.941831 8.981003 6.799768 5.919638 5.500210 42 H 4.148876 2.668451 1.085101 2.174934 2.908781 43 H 3.892944 3.181076 1.092683 2.116925 3.558585 16 17 18 19 20 16 C 0.000000 17 C 1.344306 0.000000 18 C 2.411847 1.445829 0.000000 19 C 2.773801 2.379339 1.349378 0.000000 20 C 2.436692 2.723613 2.344886 1.333783 0.000000 21 C 2.638906 3.743714 4.085281 3.664118 2.647575 22 C 3.118248 4.180409 4.713716 4.635934 3.879575 23 C 4.785080 5.672073 6.422602 6.699729 6.157382 24 C 4.861251 5.631016 6.083001 6.238441 5.773509 25 C 6.106069 6.702052 6.968710 7.142596 6.827015 26 C 7.155078 7.723679 8.100311 8.398450 8.117777 27 C 8.359553 8.826762 9.070999 9.363694 9.173768 28 C 8.656247 9.037960 9.060311 9.245697 9.128744 29 C 7.819564 8.189334 8.070118 8.127075 8.008786 30 C 6.518205 6.989066 6.966322 6.999861 6.779856 31 C 10.015500 10.325435 10.264473 10.451648 10.404136 32 H 5.661135 6.307487 6.994169 6.625635 5.796504 33 H 5.512154 6.100120 5.982203 4.895865 3.912677 34 H 1.081337 2.108081 3.394772 3.854981 3.427223 35 H 3.307922 2.181281 1.088692 2.160340 3.324096 36 H 3.477700 4.397950 4.405706 3.727643 2.718281 37 H 5.620957 6.457763 7.295386 7.673721 7.170858 38 H 7.191578 7.821237 8.379178 8.757983 8.426696 39 H 9.207335 9.667071 9.982025 10.341793 10.160960 40 H 8.322689 8.613851 8.317810 8.279930 8.228709 41 H 5.991495 6.451138 6.285232 6.169603 5.933824 42 H 4.305141 5.236851 5.259107 4.253198 2.952816 43 H 4.680142 5.869659 6.284252 5.536329 4.206503 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.890063 2.424763 0.000000 24 C 3.615482 2.219618 1.365253 0.000000 25 C 4.864388 3.588340 2.538999 1.474585 0.000000 26 C 6.102848 4.727139 3.023459 2.507541 1.399460 27 C 7.283253 5.975492 4.405820 3.776800 2.419845 28 C 7.447469 6.306952 5.211208 4.269041 2.794576 29 C 6.478793 5.512739 4.953608 3.762285 2.420075 30 C 5.120296 4.128711 3.772917 2.484492 1.398664 31 C 8.823071 7.722861 6.621236 5.702680 4.228227 32 H 6.330654 7.342010 9.050884 9.478387 10.911116 33 H 5.009658 6.457647 8.786363 8.608400 9.785165 34 H 2.951497 3.071564 4.320470 4.694702 6.028986 35 H 4.933815 5.378795 6.853446 6.431233 7.138028 36 H 1.084750 2.125721 4.475450 3.908199 4.940315 37 H 4.931716 3.483006 1.079535 2.208875 2.944517 38 H 6.306934 4.852584 2.723907 2.737072 2.160600 39 H 8.228581 6.869410 5.064029 4.650087 3.401972 40 H 6.932375 6.144335 5.894659 4.629271 3.402394 41 H 4.458339 3.726426 4.039313 2.674063 2.143618 42 H 2.759898 4.148398 6.474927 6.207010 7.351670 43 H 3.058562 4.074426 6.036185 6.088945 7.363331 26 27 28 29 30 26 C 0.000000 27 C 1.383293 0.000000 28 C 2.406265 1.398539 0.000000 29 C 2.783607 2.421210 1.397480 0.000000 30 C 2.409121 2.783376 2.406077 1.384259 0.000000 31 C 3.716851 2.452446 1.433651 2.452479 3.717519 32 H 11.925787 13.247202 13.642900 12.775363 11.401018 33 H 11.073081 12.193470 12.174203 11.022711 9.774967 34 H 6.935520 8.211996 8.679311 7.982521 6.662448 35 H 8.205369 9.063343 8.985228 8.026793 7.048945 36 H 6.270857 7.330094 7.305545 6.206781 4.917632 37 H 2.911472 4.247013 5.288920 5.314794 4.316052 38 H 1.083639 2.128501 3.381966 3.867170 3.397608 39 H 2.144340 1.083713 2.155348 3.403058 3.867084 40 H 3.867453 3.403187 2.154242 1.083852 2.145681 41 H 3.387116 3.865836 3.390255 2.143669 1.082509 42 H 8.631488 9.740120 9.748218 8.642140 7.376046 43 H 8.488256 9.694664 9.919814 8.984122 7.670086 31 32 33 34 35 31 C 0.000000 32 H 15.053473 0.000000 33 H 13.460995 4.166549 0.000000 34 H 10.069397 5.609607 6.085455 0.000000 35 H 10.103693 8.014857 6.974546 4.187862 0.000000 36 H 8.619652 6.899879 4.880831 3.960538 5.189181 37 H 6.628147 9.737203 9.759084 5.030806 7.671029 38 H 4.579049 11.772812 11.294521 6.812413 8.535058 39 H 2.673687 14.052133 13.175600 8.980126 9.949501 40 H 2.673794 13.253984 11.195881 8.605050 8.218630 41 H 4.593404 10.781927 8.884987 6.282684 6.417304 42 H 11.050869 5.198812 2.576654 4.790081 6.250912 43 H 11.275488 4.796645 3.546347 4.768498 7.315067 36 37 38 39 40 36 H 0.000000 37 H 5.545878 0.000000 38 H 6.633830 2.242834 0.000000 39 H 8.333448 4.693277 2.450712 0.000000 40 H 6.515671 6.336610 4.950997 4.298123 0.000000 41 H 4.099521 4.790103 4.290046 4.949549 2.475224 42 H 2.494921 7.476363 8.881139 10.716627 8.889243 43 H 3.195253 6.906649 8.550681 10.578505 9.399279 41 42 43 41 H 0.000000 42 H 6.538418 0.000000 43 H 7.014992 1.774574 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203029 0.0637738 0.0616430 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4845368317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000848 -0.000739 0.000481 Rot= 1.000000 0.000015 -0.000011 -0.000040 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1942 63. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980357 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012952 -0.000005277 -0.000003758 2 9 -0.000010908 -0.000008574 -0.000002314 3 9 -0.000010544 -0.000004233 0.000006489 4 8 0.000004595 -0.000015585 -0.000016502 5 1 -0.000006464 -0.000000053 0.000007100 6 7 0.000008720 0.000004094 -0.000029192 7 7 -0.000005477 0.000012570 0.000003208 8 7 0.000000150 -0.000003438 -0.000018562 9 7 -0.000009652 0.000000162 0.000001777 10 7 0.000006955 -0.000014087 -0.000030391 11 6 -0.000000663 -0.000009271 0.000018373 12 6 -0.000005751 -0.000009975 0.000033821 13 6 -0.000009207 -0.000006566 0.000004183 14 6 0.000010533 0.000029479 -0.000003142 15 6 -0.000000777 -0.000018489 0.000008399 16 6 -0.000004709 0.000011680 -0.000001183 17 6 0.000018399 0.000007192 -0.000000719 18 6 -0.000000983 0.000000797 0.000000963 19 6 -0.000001190 -0.000007569 -0.000003676 20 6 0.000018889 0.000018947 -0.000007408 21 6 -0.000002393 -0.000006696 0.000010060 22 6 0.000006571 -0.000003525 0.000002107 23 6 0.000014123 0.000007144 -0.000001051 24 6 -0.000005384 0.000004904 -0.000000075 25 6 0.000001511 0.000008452 0.000000170 26 6 0.000003000 0.000002857 -0.000011170 27 6 -0.000001278 0.000010940 0.000008614 28 6 -0.000004333 -0.000008474 -0.000000507 29 6 -0.000002303 0.000006101 0.000009473 30 6 -0.000001785 -0.000022170 -0.000007579 31 6 -0.000007379 0.000014779 0.000031484 32 1 0.000001308 0.000002508 -0.000003568 33 1 -0.000000511 0.000001766 -0.000000415 34 1 -0.000001018 -0.000002055 -0.000001859 35 1 0.000006229 0.000004430 0.000004044 36 1 0.000001611 0.000003631 -0.000002558 37 1 0.000000331 -0.000003324 -0.000002773 38 1 -0.000002784 -0.000001122 -0.000000981 39 1 -0.000001123 0.000000300 -0.000001097 40 1 -0.000000567 -0.000003044 0.000000268 41 1 0.000001225 0.000001704 -0.000001563 42 1 -0.000001072 0.000001539 0.000000970 43 1 0.000007055 -0.000002450 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033821 RMS 0.000009574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034013 RMS 0.000004730 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.10D-08 DEPred=-1.22D-08 R= 9.04D-01 Trust test= 9.04D-01 RLast= 3.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00074 0.00198 0.00517 0.01022 0.01094 Eigenvalues --- 0.01412 0.01461 0.01550 0.01733 0.01804 Eigenvalues --- 0.01853 0.01884 0.01963 0.02095 0.02118 Eigenvalues --- 0.02125 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02332 0.02396 Eigenvalues --- 0.02426 0.02498 0.02510 0.02538 0.02615 Eigenvalues --- 0.02996 0.03302 0.03575 0.04454 0.04730 Eigenvalues --- 0.05028 0.05529 0.05784 0.06361 0.06534 Eigenvalues --- 0.08590 0.08809 0.09344 0.11140 0.12542 Eigenvalues --- 0.13176 0.15817 0.15858 0.15951 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16095 0.16451 Eigenvalues --- 0.16942 0.17920 0.18050 0.20494 0.21176 Eigenvalues --- 0.22027 0.22763 0.22921 0.23128 0.23578 Eigenvalues --- 0.23929 0.24144 0.24331 0.24712 0.25000 Eigenvalues --- 0.25030 0.25345 0.25876 0.26111 0.27908 Eigenvalues --- 0.29559 0.30243 0.31554 0.31656 0.32894 Eigenvalues --- 0.33252 0.33403 0.34648 0.34999 0.35066 Eigenvalues --- 0.35257 0.35299 0.35393 0.35436 0.35475 Eigenvalues --- 0.35513 0.35654 0.35718 0.35813 0.35919 Eigenvalues --- 0.35991 0.36144 0.36308 0.40415 0.42181 Eigenvalues --- 0.42753 0.43391 0.44994 0.46028 0.46694 Eigenvalues --- 0.46997 0.47736 0.48166 0.49381 0.49917 Eigenvalues --- 0.50420 0.51450 0.52474 0.53113 0.54410 Eigenvalues --- 0.56187 0.56351 0.57629 0.60303 0.61095 Eigenvalues --- 0.64899 0.65819 1.66089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.45082095D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48448 -0.48448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050075 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 0.00000 0.00001 0.00000 0.00001 3.29524 R2 3.24075 -0.00000 -0.00000 -0.00000 -0.00001 3.24074 R3 2.54114 0.00001 -0.00001 0.00002 0.00000 2.54114 R4 2.55793 -0.00001 0.00001 -0.00002 -0.00000 2.55793 R5 1.85488 -0.00001 -0.00001 -0.00001 -0.00002 1.85486 R6 2.60584 0.00002 -0.00000 0.00002 0.00002 2.60586 R7 2.55828 0.00001 0.00001 0.00001 0.00002 2.55830 R8 2.49699 0.00002 -0.00001 0.00002 0.00001 2.49700 R9 2.56055 -0.00001 0.00000 -0.00001 -0.00001 2.56053 R10 2.49261 -0.00000 -0.00000 -0.00000 -0.00001 2.49260 R11 2.53139 -0.00002 0.00001 -0.00002 -0.00001 2.53137 R12 2.74700 -0.00000 -0.00000 0.00000 0.00000 2.74700 R13 2.45498 0.00000 0.00000 0.00000 0.00001 2.45499 R14 2.60341 -0.00001 0.00000 -0.00000 0.00000 2.60341 R15 2.18747 -0.00003 0.00002 -0.00001 0.00001 2.18748 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86530 -0.00001 0.00001 -0.00002 -0.00001 2.86529 R19 2.05054 0.00000 -0.00000 0.00000 0.00000 2.05054 R20 2.06487 0.00001 -0.00000 0.00001 0.00000 2.06487 R21 2.96436 -0.00001 -0.00001 -0.00004 -0.00005 2.96431 R22 2.77245 0.00000 -0.00001 0.00001 0.00001 2.77246 R23 2.79312 -0.00000 -0.00001 0.00000 -0.00001 2.79311 R24 2.77494 0.00001 -0.00002 0.00002 -0.00000 2.77494 R25 2.98697 -0.00000 0.00004 -0.00000 0.00003 2.98701 R26 2.54037 -0.00001 0.00000 -0.00001 -0.00001 2.54036 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73222 0.00000 0.00000 0.00000 0.00001 2.73223 R29 2.54996 -0.00000 0.00001 -0.00001 0.00000 2.54996 R30 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R31 2.52048 -0.00000 0.00001 -0.00001 -0.00000 2.52048 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00001 2.79170 R33 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64460 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R38 2.64309 -0.00001 0.00000 -0.00001 -0.00001 2.64308 R39 2.61404 0.00001 -0.00000 0.00001 0.00001 2.61405 R40 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R41 2.64286 -0.00001 0.00000 -0.00001 -0.00000 2.64285 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 0.00000 2.64086 R44 2.70921 0.00000 -0.00000 0.00000 -0.00000 2.70920 R45 2.61587 0.00001 -0.00000 0.00001 0.00001 2.61588 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55371 -0.00001 0.00000 -0.00000 -0.00000 1.55370 A2 1.86983 0.00001 -0.00000 0.00002 0.00001 1.86984 A3 1.79685 -0.00001 0.00000 -0.00002 -0.00002 1.79683 A4 1.79621 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90791 0.00001 -0.00000 0.00000 0.00000 1.90791 A6 2.09484 -0.00000 -0.00001 0.00001 -0.00000 2.09483 A7 2.28031 -0.00001 0.00001 -0.00001 -0.00000 2.28031 A8 1.95480 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99781 0.00000 -0.00000 0.00001 0.00001 1.99782 A10 2.15951 -0.00001 0.00001 -0.00002 -0.00001 2.15949 A11 2.12587 0.00000 -0.00000 0.00001 0.00000 2.12587 A12 1.92597 0.00000 -0.00000 0.00001 0.00001 1.92598 A13 2.21209 -0.00000 0.00002 -0.00001 0.00001 2.21210 A14 2.14512 -0.00000 -0.00002 -0.00000 -0.00002 2.14511 A15 1.93092 -0.00001 0.00000 -0.00001 -0.00001 1.93091 A16 1.88984 0.00000 0.00001 -0.00001 -0.00000 1.88984 A17 1.90193 -0.00000 -0.00000 0.00001 0.00001 1.90194 A18 1.96173 0.00000 0.00000 -0.00001 -0.00001 1.96172 A19 1.87369 0.00000 -0.00001 0.00002 0.00001 1.87371 A20 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A21 1.97123 -0.00000 0.00000 -0.00000 -0.00000 1.97123 A22 2.00466 0.00000 -0.00000 -0.00001 -0.00001 2.00464 A23 2.00675 0.00000 -0.00000 0.00001 0.00001 2.00676 A24 2.12687 0.00000 -0.00001 -0.00001 -0.00002 2.12685 A25 2.10850 0.00000 -0.00000 0.00001 0.00001 2.10850 A26 2.03125 0.00000 0.00001 0.00001 0.00003 2.03128 A27 2.15133 -0.00001 0.00002 -0.00002 -0.00000 2.15133 A28 1.94743 -0.00000 -0.00000 -0.00001 -0.00001 1.94742 A29 2.08073 0.00000 0.00000 0.00001 0.00001 2.08074 A30 2.10284 -0.00000 -0.00003 0.00001 -0.00002 2.10281 A31 2.10008 0.00000 -0.00000 0.00001 0.00001 2.10009 A32 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A33 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A34 2.10736 -0.00001 0.00001 -0.00001 -0.00000 2.10736 A35 2.07230 0.00001 -0.00000 0.00002 0.00002 2.07231 A36 2.08722 -0.00000 -0.00001 -0.00001 -0.00001 2.08720 A37 2.03588 -0.00000 0.00002 -0.00002 -0.00000 2.03588 A38 2.06106 0.00001 -0.00002 0.00002 0.00000 2.06106 A39 2.17163 -0.00001 0.00001 -0.00001 -0.00001 2.17162 A40 2.12643 0.00000 -0.00003 0.00002 -0.00001 2.12642 A41 2.05307 0.00000 -0.00001 0.00000 -0.00001 2.05307 A42 2.11286 0.00000 -0.00001 0.00002 0.00001 2.11287 A43 2.10993 -0.00001 0.00002 -0.00002 0.00000 2.10993 A44 2.18933 0.00001 -0.00000 0.00002 0.00002 2.18935 A45 2.02615 -0.00000 0.00001 -0.00001 0.00000 2.02615 A46 2.14610 0.00000 0.00002 -0.00001 0.00001 2.14611 A47 1.92955 -0.00000 -0.00000 -0.00002 -0.00002 1.92954 A48 1.94099 0.00000 -0.00001 0.00001 -0.00000 1.94099 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19483 0.00000 0.00001 0.00001 0.00001 2.19484 A51 2.09911 -0.00001 -0.00000 -0.00001 -0.00001 2.09910 A52 1.93376 0.00001 -0.00000 0.00001 0.00001 1.93377 A53 2.10021 -0.00001 0.00001 -0.00002 -0.00001 2.10020 A54 2.24920 0.00000 -0.00001 0.00001 0.00000 2.24920 A55 1.99349 -0.00000 0.00000 -0.00001 -0.00000 1.99349 A56 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A57 2.21193 0.00001 -0.00000 0.00001 0.00000 2.21194 A58 2.12012 0.00000 -0.00000 0.00000 0.00000 2.12012 A59 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10162 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 -0.00000 2.09025 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09409 -0.00000 0.00001 -0.00000 0.00000 2.09409 A68 2.09388 0.00000 -0.00001 0.00000 -0.00000 2.09388 A69 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09011 0.00000 -0.00001 -0.00000 -0.00001 2.09010 A71 2.09379 -0.00000 0.00000 0.00000 0.00000 2.09379 A72 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A73 2.10884 0.00000 0.00000 0.00001 0.00001 2.10884 A74 2.07654 -0.00000 -0.00000 0.00000 -0.00000 2.07654 A75 2.09781 -0.00000 0.00000 -0.00001 -0.00000 2.09780 A76 3.14161 -0.00000 0.00003 0.00001 0.00004 3.14164 A77 3.14184 -0.00000 0.00002 0.00001 0.00003 3.14186 D1 0.00923 -0.00001 0.00010 -0.00020 -0.00010 0.00912 D2 3.12501 -0.00000 0.00007 -0.00012 -0.00004 3.12496 D3 -0.00790 0.00001 -0.00009 0.00021 0.00011 -0.00779 D4 3.13970 0.00000 0.00004 0.00009 0.00013 3.13983 D5 -0.81280 -0.00000 0.00005 -0.00005 -0.00001 -0.81281 D6 1.73325 -0.00000 0.00003 -0.00009 -0.00006 1.73319 D7 2.95417 -0.00000 0.00005 -0.00008 -0.00003 2.95414 D8 -0.00820 0.00000 0.00001 -0.00003 -0.00002 -0.00822 D9 3.13403 -0.00000 0.00001 -0.00004 -0.00003 3.13400 D10 0.00766 0.00000 -0.00004 0.00010 0.00006 0.00772 D11 -3.13213 0.00000 -0.00001 0.00000 -0.00000 -3.13214 D12 -0.00014 0.00000 -0.00004 0.00011 0.00007 -0.00007 D13 3.12609 0.00000 -0.00002 0.00011 0.00009 3.12618 D14 0.00528 -0.00000 0.00002 -0.00005 -0.00003 0.00524 D15 -3.13694 -0.00000 0.00002 -0.00004 -0.00002 -3.13696 D16 -0.00501 -0.00000 0.00005 -0.00014 -0.00009 -0.00509 D17 3.13487 -0.00000 0.00002 -0.00005 -0.00003 3.13484 D18 -3.12907 -0.00000 0.00003 -0.00014 -0.00011 -3.12918 D19 0.01080 -0.00000 -0.00000 -0.00005 -0.00005 0.01075 D20 -0.87135 0.00000 -0.00009 0.00011 0.00002 -0.87133 D21 -3.02834 0.00000 -0.00010 0.00013 0.00003 -3.02830 D22 1.18477 0.00000 -0.00010 0.00014 0.00003 1.18480 D23 2.25114 0.00000 -0.00006 0.00011 0.00005 2.25118 D24 0.09415 0.00000 -0.00007 0.00013 0.00006 0.09421 D25 -1.97593 0.00000 -0.00008 0.00013 0.00006 -1.97587 D26 -0.00784 0.00000 -0.00007 0.00014 0.00007 -0.00777 D27 -3.12518 0.00000 -0.00005 0.00006 0.00001 -3.12517 D28 0.00154 0.00000 -0.00000 0.00002 0.00002 0.00156 D29 -3.14049 -0.00000 -0.00001 -0.00004 -0.00005 -3.14054 D30 1.15046 -0.00000 0.00000 -0.00001 -0.00001 1.15045 D31 -1.34854 0.00000 0.00002 0.00003 0.00005 -1.34849 D32 -2.65712 -0.00000 -0.00000 0.00003 0.00002 -2.65710 D33 -3.01777 -0.00000 0.00001 -0.00003 -0.00002 -3.01779 D34 0.76641 0.00000 0.00002 0.00001 0.00004 0.76645 D35 -0.54217 -0.00000 0.00001 0.00001 0.00001 -0.54216 D36 -0.92287 -0.00000 0.00001 -0.00002 -0.00002 -0.92288 D37 2.86132 0.00000 0.00002 0.00002 0.00004 2.86136 D38 1.55274 0.00000 0.00000 0.00001 0.00001 1.55275 D39 -0.03784 0.00000 0.00001 0.00002 0.00003 -0.03780 D40 -2.56368 0.00000 -0.00005 0.00005 -0.00000 -2.56368 D41 2.44994 -0.00000 0.00000 -0.00002 -0.00002 2.44992 D42 -0.07590 -0.00000 -0.00006 0.00001 -0.00005 -0.07596 D43 0.10085 -0.00000 0.00002 -0.00001 0.00000 0.10086 D44 2.67441 0.00000 0.00001 0.00004 0.00004 2.67445 D45 -2.36218 -0.00000 0.00002 -0.00004 -0.00002 -2.36220 D46 0.21137 0.00000 0.00001 0.00001 0.00002 0.21139 D47 -2.85088 0.00000 -0.00005 -0.00001 -0.00006 -2.85095 D48 0.30517 0.00000 -0.00006 -0.00002 -0.00008 0.30509 D49 -0.25538 -0.00000 0.00000 -0.00004 -0.00003 -0.25541 D50 2.90068 -0.00000 -0.00000 -0.00004 -0.00005 2.90063 D51 2.32432 -0.00000 -0.00005 -0.00003 -0.00008 2.32424 D52 -0.80281 -0.00000 -0.00006 -0.00004 -0.00010 -0.80290 D53 0.02703 -0.00000 0.00004 0.00001 0.00006 0.02708 D54 3.04027 -0.00000 0.00006 0.00001 0.00007 3.04034 D55 -2.52450 -0.00000 -0.00002 0.00003 0.00001 -2.52449 D56 0.48875 -0.00000 0.00000 0.00002 0.00003 0.48877 D57 1.18705 0.00000 0.00003 0.00002 0.00005 1.18710 D58 -2.08289 -0.00000 0.00005 0.00002 0.00006 -2.08283 D59 -0.21605 -0.00000 0.00003 -0.00000 0.00003 -0.21602 D60 -2.56744 0.00000 0.00003 0.00001 0.00004 -2.56740 D61 2.31304 -0.00000 -0.00002 0.00000 -0.00002 2.31302 D62 -0.03834 -0.00000 -0.00002 0.00002 -0.00001 -0.03835 D63 3.13285 0.00000 -0.00001 0.00002 0.00001 3.13286 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20423 D65 -0.02335 0.00000 -0.00000 0.00003 0.00003 -0.02332 D66 2.92276 0.00000 0.00001 0.00001 0.00002 2.92278 D67 -2.85024 -0.00000 0.00001 0.00002 0.00003 -2.85021 D68 0.46604 0.00000 -0.00002 0.00006 0.00004 0.46608 D69 0.48291 0.00000 -0.00000 0.00004 0.00004 0.48296 D70 -2.48399 0.00000 -0.00003 0.00008 0.00005 -2.48394 D71 -0.25586 -0.00000 0.00000 -0.00005 -0.00005 -0.25591 D72 2.69876 -0.00000 0.00003 -0.00009 -0.00006 2.69870 D73 2.76933 0.00000 0.00002 0.00001 0.00003 2.76936 D74 -0.23950 0.00000 -0.00000 0.00002 0.00002 -0.23948 D75 -0.08974 0.00000 -0.00018 0.00002 -0.00015 -0.08989 D76 3.02454 0.00000 -0.00020 0.00011 -0.00009 3.02446 D77 1.24972 0.00000 -0.00018 0.00001 -0.00017 1.24955 D78 -1.91918 0.00000 -0.00021 0.00010 -0.00011 -1.91929 D79 -2.68650 -0.00000 -0.00017 -0.00001 -0.00019 -2.68669 D80 0.42778 0.00000 -0.00020 0.00008 -0.00012 0.42766 D81 0.00543 -0.00001 0.00007 -0.00018 -0.00010 0.00533 D82 -3.13569 -0.00000 0.00009 -0.00011 -0.00002 -3.13571 D83 3.14036 -0.00000 -0.00007 -0.00005 -0.00012 3.14025 D84 -0.00076 0.00000 -0.00006 0.00002 -0.00004 -0.00080 D85 -3.13906 -0.00000 -0.00073 -0.00004 -0.00077 -3.13983 D86 0.00254 -0.00000 -0.00073 -0.00005 -0.00078 0.00177 D87 0.00205 -0.00000 -0.00074 -0.00012 -0.00086 0.00119 D88 -3.13954 -0.00000 -0.00074 -0.00012 -0.00086 -3.14040 D89 -3.14128 -0.00000 -0.00004 -0.00000 -0.00005 -3.14133 D90 0.00067 -0.00000 -0.00009 -0.00001 -0.00010 0.00057 D91 0.00030 -0.00000 -0.00004 0.00000 -0.00004 0.00026 D92 -3.14093 -0.00000 -0.00009 -0.00000 -0.00009 -3.14102 D93 3.14157 0.00000 0.00003 0.00001 0.00004 -3.14158 D94 -0.00011 0.00000 0.00003 0.00001 0.00004 -0.00007 D95 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 D96 3.14149 0.00000 0.00003 0.00000 0.00003 3.14153 D97 -0.00033 0.00000 0.00002 -0.00000 0.00002 -0.00030 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14091 0.00000 0.00007 0.00000 0.00007 3.14099 D100 -0.00046 0.00000 0.00004 0.00000 0.00005 -0.00041 D101 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D102 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 3.14143 0.00000 0.00003 0.00000 0.00003 3.14146 D104 0.00008 0.00000 0.00002 -0.00000 0.00002 0.00010 D105 0.00023 -0.00000 -0.00002 0.00000 -0.00002 0.00021 D106 -3.14153 -0.00000 -0.00001 0.00000 -0.00001 -3.14155 D107 3.14157 -0.00000 -0.00001 0.00000 -0.00001 3.14157 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00018 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14151 -0.00000 -0.00001 -0.00000 -0.00001 3.14150 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002877 0.000006 NO RMS Displacement 0.000501 0.000004 NO Predicted change in Energy=-8.493195D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734358 5.275275 7.320150 2 9 0 -1.122516 7.879117 3.771185 3 9 0 3.836958 9.718724 3.967029 4 8 0 3.138598 5.676802 4.877483 5 1 0 3.375213 5.429445 3.957553 6 7 0 5.314982 7.408855 0.969063 7 7 0 4.492786 6.002782 2.517828 8 7 0 4.996071 7.112917 3.109662 9 7 0 2.017741 7.547006 8.472202 10 7 0 -0.450700 9.375297 15.436508 11 6 0 4.704375 6.230427 1.235938 12 6 0 5.476442 7.937221 2.169371 13 6 0 4.934612 7.258188 4.554727 14 6 0 3.531114 6.986077 5.059859 15 6 0 2.381616 8.044459 4.921532 16 6 0 1.045557 7.520619 4.567727 17 6 0 0.092664 8.348303 4.105035 18 6 0 0.285870 9.778559 4.191495 19 6 0 1.561449 10.218600 4.182093 20 6 0 2.591077 9.395671 4.386127 21 6 0 3.041076 7.613880 6.292001 22 6 0 2.291630 6.927019 7.363905 23 6 0 1.091041 5.481508 8.896405 24 6 0 1.333936 6.743251 9.357839 25 6 0 0.942809 7.293409 10.668848 26 6 0 0.248994 6.521515 11.607615 27 6 0 -0.111558 7.051489 12.833437 28 6 0 0.219897 8.374604 13.142322 29 6 0 0.912840 9.155977 12.213752 30 6 0 1.268235 8.615218 10.990046 31 6 0 -0.151262 8.928277 14.411589 32 1 0 4.408188 5.522321 0.475321 33 1 0 5.924230 8.892490 2.399816 34 1 0 0.837791 6.467384 4.697424 35 1 0 -0.577633 10.399328 4.424424 36 1 0 3.648779 8.418638 6.691681 37 1 0 0.581315 4.666770 9.388112 38 1 0 -0.015505 5.494415 11.385401 39 1 0 -0.648810 6.445401 13.553470 40 1 0 1.169610 10.181329 12.453442 41 1 0 1.804952 9.214092 10.265399 42 1 0 5.280726 8.253984 4.811712 43 1 0 5.595454 6.519352 5.014472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247559 0.000000 3 F 5.950511 5.293287 0.000000 4 O 2.846003 4.922517 4.201638 0.000000 5 H 3.744760 5.124958 4.314071 0.981551 0.000000 6 N 7.596666 7.036649 4.062986 4.797125 4.075763 7 N 5.585739 6.051707 4.042094 2.740084 1.910626 8 N 5.634173 6.201756 2.978062 2.939017 2.485996 9 N 2.562868 5.663132 5.321888 4.204282 5.168061 10 N 9.352002 11.780053 12.249527 11.749678 12.726892 11 C 6.837467 6.564931 4.514364 4.002376 3.132960 12 C 6.900701 6.790834 3.015499 4.231888 3.728498 13 C 4.671309 6.139079 2.757620 2.414668 2.476417 14 C 3.356201 4.910649 2.958915 1.378960 1.913763 15 C 3.720308 3.691825 2.415007 2.486114 2.958849 16 C 3.618266 2.337422 3.603390 2.806498 3.189454 17 C 4.740846 1.344713 3.989590 4.124476 4.395066 18 C 5.671522 2.401685 3.558678 5.043118 5.339809 19 C 5.857795 3.584089 2.339673 4.857869 5.126028 20 C 5.130314 4.058185 1.353597 3.790936 4.065647 21 C 2.869438 4.874460 3.235628 2.400550 3.214506 22 C 1.743767 5.046833 4.660517 2.909070 3.875579 23 C 1.714925 6.075873 7.056401 4.514683 5.441728 24 C 2.543122 6.207660 6.646758 4.946485 5.920810 25 C 3.989135 7.224013 7.692374 6.401157 7.377834 26 C 4.705505 8.070548 9.026305 7.372790 8.336025 27 C 6.079365 9.155950 10.065690 8.703476 9.673154 28 C 6.767357 9.479756 9.953681 9.170851 10.148396 29 C 6.299371 8.777811 8.767872 8.418996 9.386966 30 C 4.984038 7.639993 7.559023 7.035338 8.002779 31 C 8.196858 10.736026 11.208011 10.596907 11.574312 32 H 7.352692 6.856085 5.488909 4.584186 3.633402 33 H 7.406008 7.250118 2.737796 4.923335 4.573479 34 H 3.017225 2.587221 4.483267 2.439498 2.839584 35 H 6.323485 2.659903 4.490105 6.026432 6.367315 36 H 3.733726 5.620110 3.024791 3.327051 4.060243 37 H 2.444638 6.691194 8.093799 5.282578 6.154552 38 H 4.431287 8.055343 9.365815 7.234267 8.165421 39 H 6.775173 9.898133 11.078655 9.497787 10.454977 40 H 7.123131 9.270145 8.907746 9.031214 9.981243 41 H 4.918715 7.247554 6.637256 6.581844 7.521848 42 H 5.267038 6.498056 2.223380 3.351850 3.512632 43 H 4.666041 6.966050 3.798082 2.600923 2.689693 6 7 8 9 10 6 N 0.000000 7 N 2.247604 0.000000 8 N 2.184364 1.354977 0.000000 9 N 8.196828 6.630614 6.149449 0.000000 10 N 15.697674 14.237423 13.665168 7.611663 0.000000 11 C 1.353793 1.319029 2.091582 7.830384 15.431177 12 C 1.321355 2.197967 1.339545 7.200039 14.601918 13 C 3.608929 2.433149 1.453649 4.892664 12.324646 14 C 4.482805 2.890260 2.442429 3.774788 11.368292 15 C 4.962927 3.795165 3.314517 3.603765 10.970774 16 C 5.584879 4.288275 4.230689 4.023774 11.126950 17 C 6.163561 5.232759 5.153673 4.839437 11.390885 18 C 6.425849 5.895405 5.519239 5.128709 11.276324 19 C 5.683946 5.397744 4.753105 5.074510 11.463934 20 C 4.800357 4.314943 3.553072 4.521315 11.461403 21 C 5.791922 4.352870 3.768322 2.409349 9.945708 22 C 7.089910 5.402199 5.044516 1.299124 8.870252 23 C 9.186898 7.247747 7.169180 2.303259 7.766049 24 C 9.309314 7.570494 7.251731 1.377666 6.860234 25 C 10.640257 8.983717 8.579208 2.458667 5.385788 26 C 11.816531 10.045052 9.751908 3.743115 4.826393 27 C 13.051377 11.345112 10.983781 4.878506 3.505864 28 C 13.231810 11.694570 11.182931 5.072196 2.591212 29 C 12.201407 10.805998 10.184858 4.220046 3.506209 30 C 10.874354 9.434036 8.846136 2.835908 4.827368 31 C 14.590749 13.099131 12.550861 6.472155 1.157563 32 H 2.150597 2.099961 3.132946 8.588580 16.195412 33 H 2.149281 3.226976 2.128906 7.344717 14.519924 34 H 5.901889 4.280827 4.497665 4.099611 11.200183 35 H 7.456901 6.976667 6.602672 5.590726 11.060324 36 H 6.045185 4.895892 4.043633 2.567155 9.705304 37 H 10.040270 8.017813 8.055597 3.346337 7.734235 38 H 11.856613 9.960771 9.809347 4.102919 5.626910 39 H 13.959311 12.182664 11.890475 5.843228 3.488463 40 H 12.520451 11.279192 10.552876 4.848634 3.489094 41 H 10.099558 8.806919 8.111890 2.457644 5.643963 42 H 3.934637 3.309179 2.068826 4.954399 12.124062 43 H 4.151532 2.777761 2.083239 5.080551 12.382699 11 12 13 14 15 11 C 0.000000 12 C 2.092972 0.000000 13 C 3.481906 2.538620 0.000000 14 C 4.070617 3.611634 1.516249 0.000000 15 C 4.719060 4.142926 2.696397 1.568647 0.000000 16 C 5.113938 5.055532 3.897920 2.589579 1.478052 17 C 5.829665 5.735926 4.983476 3.819723 2.449140 18 C 6.391224 5.866988 5.300472 4.368480 2.816417 19 C 5.870548 4.958115 4.503457 3.885776 2.438510 20 C 4.940495 3.920002 3.176383 2.672775 1.468436 21 C 5.499480 4.799129 2.594247 1.467122 1.580656 22 C 6.622579 6.176303 3.871241 2.616951 2.687370 23 C 8.502930 8.397336 6.064634 4.789234 4.902440 24 C 8.808413 8.382124 6.024941 4.833134 4.740422 25 C 10.210735 9.654503 7.301931 6.185024 5.972092 26 C 11.291893 10.881677 8.499467 7.339021 7.181305 27 C 12.584488 12.071975 9.697608 8.584978 8.354649 28 C 12.902326 12.174901 9.860106 8.844114 8.506668 29 C 11.976936 11.099614 8.856462 7.920985 7.521253 30 C 10.613054 9.796581 7.529753 6.553002 6.196148 31 C 14.298719 13.510186 11.216640 10.236546 9.861936 32 H 1.080592 3.137310 4.464517 4.891813 5.498815 33 H 3.151069 1.079888 2.879918 4.054287 4.430386 34 H 5.195046 5.483480 4.174886 2.766656 2.218284 35 H 7.446193 6.913686 6.345753 5.379206 3.814404 36 H 5.972243 4.901368 2.750742 2.174608 2.208878 37 H 9.268365 9.314953 7.002018 5.728374 5.882194 38 H 11.217423 11.002908 8.618158 7.403785 7.350545 39 H 13.432215 13.013146 10.621328 9.481852 9.287132 40 H 12.407118 11.373080 9.225491 8.393533 7.922426 41 H 9.941835 8.980864 6.799420 5.919572 5.500682 42 H 4.148871 2.668448 1.085101 2.174927 2.908745 43 H 3.892920 3.181056 1.092683 2.116930 3.558560 16 17 18 19 20 16 C 0.000000 17 C 1.344303 0.000000 18 C 2.411839 1.445834 0.000000 19 C 2.773798 2.379344 1.349380 0.000000 20 C 2.436684 2.723611 2.344881 1.333783 0.000000 21 C 2.638922 3.743705 4.085232 3.664093 2.647571 22 C 3.118280 4.180399 4.713655 4.635904 3.879571 23 C 4.785132 5.672080 6.422548 6.699706 6.157384 24 C 4.861341 5.631066 6.082980 6.238443 5.773531 25 C 6.106214 6.702178 6.968762 7.142650 6.827069 26 C 7.154910 7.723361 8.099909 8.398176 8.117636 27 C 8.359483 8.826576 9.070723 9.363509 9.173684 28 C 8.656481 9.038221 9.060504 9.245852 9.128856 29 C 7.820083 8.190013 8.070769 8.127571 8.009098 30 C 6.518735 6.989749 6.966972 7.000360 6.780174 31 C 10.015761 10.325741 10.264715 10.451837 10.404266 32 H 5.661119 6.307515 6.994213 6.625641 5.796476 33 H 5.512106 6.100088 5.982168 4.895808 3.912612 34 H 1.081338 2.108079 3.394769 3.854980 3.427212 35 H 3.307907 2.181287 1.088691 2.160338 3.324082 36 H 3.477697 4.397913 4.405618 3.727579 2.718254 37 H 5.621039 6.457814 7.295375 7.673729 7.170878 38 H 7.191107 7.820493 8.378365 8.757417 8.426381 39 H 9.207092 9.666631 9.981490 10.341421 10.160765 40 H 8.323416 8.614853 8.318833 8.280709 8.229179 41 H 5.992328 6.452256 6.286378 6.170490 5.934375 42 H 4.305113 5.236819 5.259048 4.253135 2.952758 43 H 4.680137 5.869654 6.284219 5.536288 4.206460 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890059 2.424762 0.000000 24 C 3.615478 2.219622 1.365252 0.000000 25 C 4.864382 3.588344 2.538999 1.474584 0.000000 26 C 6.102846 4.727142 3.023461 2.507540 1.399459 27 C 7.283253 5.975499 4.405827 3.776804 2.419848 28 C 7.447459 6.306955 5.211210 4.269040 2.794576 29 C 6.478779 5.512743 4.953611 3.762287 2.420079 30 C 5.120280 4.128711 3.772913 2.484488 1.398660 31 C 8.823058 7.722862 6.621237 5.702678 4.228225 32 H 6.330670 7.342042 9.050955 9.478440 10.911169 33 H 5.009644 6.457634 8.786363 8.608375 9.785117 34 H 2.951540 3.071649 4.320593 4.694862 6.029200 35 H 4.933723 5.378676 6.853323 6.431142 7.138019 36 H 1.084750 2.125715 4.475440 3.908173 4.940270 37 H 4.931712 3.483004 1.079535 2.208875 2.944520 38 H 6.306943 4.852592 2.723915 2.737076 2.160601 39 H 8.228580 6.869415 5.064033 4.650088 3.401972 40 H 6.932354 6.144335 5.894659 4.629270 3.402395 41 H 4.458315 3.726423 4.039307 2.674056 2.143614 42 H 2.759895 4.148399 6.474935 6.206990 7.351616 43 H 3.058581 4.074467 6.036245 6.088966 7.363303 26 27 28 29 30 26 C 0.000000 27 C 1.383297 0.000000 28 C 2.406265 1.398537 0.000000 29 C 2.783610 2.421212 1.397481 0.000000 30 C 2.409116 2.783374 2.406075 1.384262 0.000000 31 C 3.716850 2.452441 1.433649 2.452477 3.717517 32 H 11.925823 13.247245 13.642955 12.775433 11.401086 33 H 11.073093 12.193460 12.174114 11.022559 9.774826 34 H 6.935441 8.212013 8.679607 7.983066 6.663000 35 H 8.204815 9.062933 8.985394 8.027519 7.049658 36 H 6.270887 7.330102 7.305472 6.206633 4.917476 37 H 2.911479 4.247026 5.288927 5.314803 4.316051 38 H 1.083639 2.128501 3.381963 3.867173 3.397603 39 H 2.144341 1.083711 2.155347 3.403060 3.867081 40 H 3.867454 3.403187 2.154243 1.083850 2.145683 41 H 3.387111 3.865835 3.390254 2.143670 1.082510 42 H 8.631574 9.740163 9.748107 8.641887 7.375797 43 H 8.488473 9.694811 9.919703 8.983780 7.669743 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.460890 4.166546 0.000000 34 H 10.069717 5.609549 6.085393 0.000000 35 H 10.103922 8.014925 6.974512 4.187856 0.000000 36 H 8.619571 6.899891 4.880812 3.960569 5.189041 37 H 6.628154 9.737288 9.759085 5.030958 7.670957 38 H 4.579045 11.772837 11.294605 6.812034 8.534012 39 H 2.673685 14.052164 13.175625 8.979979 9.948774 40 H 2.673795 13.254061 11.195665 8.605771 8.219824 41 H 4.593402 10.782006 8.884778 6.283482 6.418605 42 H 11.050737 5.198807 2.576632 4.790059 6.250829 43 H 11.275347 4.796621 3.546309 4.768499 7.315011 36 37 38 39 40 36 H 0.000000 37 H 5.545862 0.000000 38 H 6.633932 2.242845 0.000000 39 H 8.333492 4.693288 2.450709 0.000000 40 H 6.515462 6.336616 4.950997 4.298124 0.000000 41 H 4.099257 4.790100 4.290042 4.949546 2.475224 42 H 2.494924 7.476362 8.881365 10.716748 8.888867 43 H 3.195288 6.906691 8.551145 10.578790 9.398747 41 42 43 41 H 0.000000 42 H 6.538005 0.000000 43 H 7.014397 1.774574 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202997 0.0637724 0.0616435 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4833608326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000393 -0.000364 0.000237 Rot= 1.000000 0.000008 -0.000005 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2214 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3307 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980358 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000809 -0.000005138 -0.000002217 2 9 -0.000008965 -0.000006216 -0.000002294 3 9 -0.000010717 -0.000001266 0.000005473 4 8 0.000003281 -0.000011590 -0.000002426 5 1 -0.000004142 0.000000824 0.000001126 6 7 -0.000001293 0.000002096 -0.000018046 7 7 0.000001863 0.000005962 0.000000843 8 7 -0.000007240 -0.000000240 -0.000013845 9 7 -0.000005435 -0.000002206 0.000001917 10 7 0.000009139 -0.000020411 -0.000042767 11 6 -0.000000550 -0.000005538 0.000009873 12 6 0.000008136 -0.000010286 0.000028518 13 6 -0.000008916 -0.000005200 0.000005762 14 6 0.000008844 0.000020588 -0.000008727 15 6 -0.000001721 -0.000012599 0.000011573 16 6 -0.000004201 0.000006030 -0.000001155 17 6 0.000016391 0.000009320 0.000000219 18 6 -0.000000141 0.000000573 -0.000000541 19 6 -0.000003860 -0.000010880 -0.000001493 20 6 0.000018627 0.000021000 -0.000007405 21 6 -0.000005481 -0.000006650 0.000004700 22 6 -0.000001799 -0.000001808 0.000001523 23 6 0.000004220 0.000007959 -0.000002652 24 6 -0.000000274 0.000003883 0.000000014 25 6 0.000001280 0.000006225 0.000000430 26 6 0.000001734 0.000003708 -0.000007080 27 6 0.000000455 0.000008499 0.000002813 28 6 -0.000005093 -0.000007285 0.000000092 29 6 -0.000002923 0.000001404 0.000006496 30 6 -0.000001101 -0.000016391 -0.000005589 31 6 -0.000008351 0.000022604 0.000044888 32 1 0.000000913 0.000001869 -0.000003384 33 1 -0.000000023 0.000001864 -0.000001806 34 1 -0.000001297 -0.000000741 -0.000001282 35 1 0.000005335 0.000004753 0.000003009 36 1 0.000002441 0.000002466 -0.000001918 37 1 -0.000000940 -0.000002775 -0.000002664 38 1 -0.000002719 -0.000001709 -0.000001504 39 1 -0.000001657 0.000000097 -0.000000206 40 1 -0.000000367 -0.000001706 0.000000735 41 1 0.000001125 0.000001113 -0.000001416 42 1 -0.000000478 0.000000512 0.000000836 43 1 0.000006712 -0.000002712 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044888 RMS 0.000009062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047978 RMS 0.000004465 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.18D-08 DEPred=-8.49D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00069 0.00173 0.00452 0.01030 0.01080 Eigenvalues --- 0.01357 0.01459 0.01534 0.01737 0.01804 Eigenvalues --- 0.01854 0.01885 0.01954 0.02096 0.02112 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02336 0.02398 Eigenvalues --- 0.02410 0.02483 0.02510 0.02538 0.02619 Eigenvalues --- 0.02974 0.03504 0.03692 0.04694 0.05135 Eigenvalues --- 0.05362 0.05543 0.05822 0.06525 0.06584 Eigenvalues --- 0.08731 0.08829 0.09373 0.11023 0.12501 Eigenvalues --- 0.13119 0.15508 0.15856 0.15966 0.15999 Eigenvalues --- 0.16001 0.16001 0.16008 0.16097 0.16345 Eigenvalues --- 0.16764 0.17951 0.18059 0.20396 0.21251 Eigenvalues --- 0.22025 0.22787 0.22927 0.23451 0.23568 Eigenvalues --- 0.23910 0.24174 0.24438 0.24589 0.25002 Eigenvalues --- 0.25030 0.25701 0.25806 0.26082 0.27895 Eigenvalues --- 0.29339 0.30345 0.30847 0.31688 0.32617 Eigenvalues --- 0.33252 0.33342 0.34491 0.34994 0.35091 Eigenvalues --- 0.35277 0.35304 0.35364 0.35408 0.35475 Eigenvalues --- 0.35490 0.35616 0.35703 0.35827 0.35914 Eigenvalues --- 0.35968 0.36210 0.36376 0.40423 0.42169 Eigenvalues --- 0.42753 0.43978 0.45555 0.46113 0.46781 Eigenvalues --- 0.46892 0.47661 0.48281 0.49332 0.49726 Eigenvalues --- 0.49936 0.51208 0.52223 0.52616 0.54572 Eigenvalues --- 0.54970 0.56266 0.57304 0.58721 0.60746 Eigenvalues --- 0.64908 0.66555 1.69856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.03787742D-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: 2.73881 -1.73881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089524 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00002 -0.00001 0.00001 3.29525 R2 3.24074 -0.00000 -0.00001 0.00000 -0.00001 3.24073 R3 2.54114 0.00001 0.00001 0.00001 0.00001 2.54115 R4 2.55793 -0.00001 -0.00000 -0.00001 -0.00001 2.55791 R5 1.85486 -0.00000 -0.00003 0.00000 -0.00002 1.85484 R6 2.60586 0.00001 0.00003 0.00000 0.00004 2.60589 R7 2.55830 0.00000 0.00003 -0.00000 0.00003 2.55832 R8 2.49700 0.00001 0.00002 0.00000 0.00002 2.49702 R9 2.56053 -0.00000 -0.00002 0.00000 -0.00001 2.56052 R10 2.49260 -0.00000 -0.00001 -0.00000 -0.00001 2.49259 R11 2.53137 -0.00001 -0.00002 -0.00000 -0.00003 2.53135 R12 2.74700 0.00000 0.00000 -0.00000 0.00000 2.74700 R13 2.45499 -0.00000 0.00001 -0.00000 0.00001 2.45499 R14 2.60341 -0.00001 0.00000 -0.00001 -0.00001 2.60340 R15 2.18748 -0.00005 0.00002 -0.00002 0.00000 2.18748 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 -0.00001 -0.00001 -0.00002 2.86527 R19 2.05054 0.00000 0.00000 0.00000 0.00000 2.05055 R20 2.06487 0.00000 0.00000 0.00000 0.00001 2.06488 R21 2.96431 0.00000 -0.00009 0.00002 -0.00007 2.96425 R22 2.77246 0.00000 0.00001 -0.00001 0.00000 2.77246 R23 2.79311 0.00000 -0.00001 0.00000 -0.00001 2.79311 R24 2.77494 0.00001 -0.00000 0.00001 0.00001 2.77495 R25 2.98701 -0.00000 0.00006 -0.00001 0.00005 2.98705 R26 2.54036 -0.00000 -0.00001 0.00000 -0.00001 2.54035 R27 2.04343 0.00000 0.00001 -0.00000 0.00000 2.04344 R28 2.73223 -0.00000 0.00001 -0.00001 0.00001 2.73224 R29 2.54996 -0.00001 0.00001 -0.00000 0.00000 2.54996 R30 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R31 2.52048 -0.00000 -0.00000 0.00000 0.00000 2.52049 R32 2.79170 -0.00000 -0.00001 -0.00001 -0.00002 2.79168 R33 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00001 2.64459 R38 2.64308 -0.00001 -0.00001 -0.00000 -0.00002 2.64307 R39 2.61405 0.00001 0.00001 0.00000 0.00002 2.61407 R40 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R41 2.64285 -0.00001 -0.00001 -0.00000 -0.00001 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04791 R43 2.64086 -0.00000 0.00000 -0.00000 0.00000 2.64086 R44 2.70920 0.00000 -0.00001 0.00000 -0.00000 2.70920 R45 2.61588 0.00001 0.00001 0.00000 0.00001 2.61589 R46 2.04818 -0.00000 -0.00001 0.00000 -0.00001 2.04817 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55370 -0.00001 -0.00000 -0.00001 -0.00002 1.55369 A2 1.86984 0.00000 0.00002 -0.00002 0.00001 1.86985 A3 1.79683 -0.00001 -0.00004 0.00001 -0.00002 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79621 A5 1.90791 0.00000 0.00001 0.00000 0.00001 1.90792 A6 2.09483 0.00000 -0.00000 0.00001 0.00001 2.09484 A7 2.28031 -0.00001 -0.00000 -0.00002 -0.00002 2.28030 A8 1.95481 0.00000 0.00000 -0.00001 -0.00000 1.95480 A9 1.99782 0.00000 0.00002 -0.00001 0.00001 1.99782 A10 2.15949 -0.00000 -0.00002 0.00000 -0.00002 2.15947 A11 2.12587 0.00000 0.00001 0.00001 0.00002 2.12589 A12 1.92598 0.00000 0.00002 -0.00001 0.00001 1.92599 A13 2.21210 -0.00000 0.00001 -0.00001 0.00000 2.21210 A14 2.14511 0.00000 -0.00003 0.00002 -0.00001 2.14510 A15 1.93091 0.00000 -0.00001 0.00000 -0.00001 1.93089 A16 1.88984 0.00000 -0.00000 -0.00000 -0.00000 1.88984 A17 1.90194 -0.00000 0.00001 -0.00001 -0.00000 1.90193 A18 1.96172 -0.00000 -0.00001 0.00000 -0.00001 1.96171 A19 1.87371 0.00000 0.00002 0.00001 0.00003 1.87373 A20 1.90494 -0.00000 -0.00000 0.00000 -0.00000 1.90494 A21 1.97123 -0.00000 -0.00000 -0.00001 -0.00001 1.97121 A22 2.00464 0.00000 -0.00002 0.00003 0.00001 2.00465 A23 2.00676 0.00000 0.00002 -0.00004 -0.00002 2.00675 A24 2.12685 0.00000 -0.00003 0.00002 -0.00001 2.12684 A25 2.10850 0.00000 0.00001 0.00000 0.00001 2.10852 A26 2.03128 0.00000 0.00005 -0.00001 0.00004 2.03132 A27 2.15133 0.00000 -0.00000 0.00001 0.00001 2.15134 A28 1.94742 -0.00000 -0.00001 0.00000 -0.00001 1.94741 A29 2.08074 0.00000 0.00001 0.00000 0.00001 2.08075 A30 2.10281 0.00000 -0.00004 -0.00000 -0.00004 2.10277 A31 2.10009 0.00000 0.00001 0.00000 0.00001 2.10010 A32 2.08308 0.00000 -0.00001 0.00000 -0.00000 2.08308 A33 2.09993 -0.00000 -0.00000 -0.00001 -0.00001 2.09992 A34 2.10736 -0.00001 -0.00001 -0.00001 -0.00001 2.10734 A35 2.07231 0.00001 0.00003 0.00000 0.00003 2.07234 A36 2.08720 0.00000 -0.00002 0.00001 -0.00002 2.08719 A37 2.03588 -0.00000 -0.00000 -0.00000 -0.00000 2.03588 A38 2.06106 0.00001 0.00001 0.00001 0.00002 2.06108 A39 2.17162 -0.00000 -0.00001 -0.00001 -0.00002 2.17160 A40 2.12642 0.00001 -0.00002 0.00001 -0.00001 2.12641 A41 2.05307 0.00001 -0.00001 0.00000 -0.00001 2.05306 A42 2.11287 0.00000 0.00001 -0.00000 0.00001 2.11288 A43 2.10993 -0.00001 0.00000 -0.00000 -0.00000 2.10993 A44 2.18935 0.00000 0.00003 -0.00002 0.00002 2.18937 A45 2.02615 -0.00000 0.00001 -0.00000 0.00000 2.02616 A46 2.14611 -0.00000 0.00002 0.00000 0.00002 2.14613 A47 1.92954 -0.00000 -0.00003 -0.00001 -0.00004 1.92950 A48 1.94099 0.00000 -0.00001 0.00001 0.00001 1.94100 A49 1.98896 0.00000 -0.00001 0.00002 0.00001 1.98897 A50 2.19484 0.00000 0.00002 -0.00002 0.00001 2.19485 A51 2.09910 -0.00000 -0.00001 -0.00000 -0.00002 2.09908 A52 1.93377 0.00001 0.00001 0.00001 0.00002 1.93379 A53 2.10020 -0.00001 -0.00002 -0.00001 -0.00003 2.10017 A54 2.24920 0.00000 0.00000 0.00000 0.00001 2.24921 A55 1.99349 -0.00000 -0.00001 -0.00000 -0.00001 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21194 0.00000 0.00000 0.00001 0.00001 2.21195 A58 2.12012 0.00000 0.00000 0.00000 0.00001 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07438 -0.00000 -0.00000 -0.00000 -0.00001 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10162 -0.00000 0.00001 -0.00000 0.00001 2.10162 A63 2.07286 -0.00000 -0.00001 -0.00000 -0.00001 2.07285 A64 2.09025 0.00000 -0.00000 0.00000 -0.00000 2.09025 A65 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00001 -0.00000 0.00000 2.09424 A67 2.09409 -0.00000 0.00001 -0.00001 0.00000 2.09409 A68 2.09388 0.00000 -0.00000 0.00001 0.00000 2.09388 A69 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09521 A70 2.09010 0.00000 -0.00001 0.00001 -0.00001 2.09009 A71 2.09379 -0.00000 0.00001 -0.00000 0.00000 2.09380 A72 2.09929 0.00000 0.00001 -0.00000 0.00000 2.09930 A73 2.10884 0.00000 0.00001 -0.00000 0.00001 2.10885 A74 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A75 2.09780 -0.00000 -0.00001 0.00000 -0.00001 2.09780 A76 3.14164 -0.00000 0.00006 -0.00004 0.00003 3.14167 A77 3.14186 -0.00000 0.00005 -0.00010 -0.00006 3.14181 D1 0.00912 -0.00000 -0.00018 0.00019 0.00001 0.00913 D2 3.12496 0.00000 -0.00008 0.00012 0.00004 3.12501 D3 -0.00779 0.00000 0.00019 -0.00018 0.00001 -0.00777 D4 3.13983 0.00000 0.00022 -0.00007 0.00015 3.13998 D5 -0.81281 -0.00000 -0.00001 -0.00010 -0.00011 -0.81292 D6 1.73319 -0.00000 -0.00010 -0.00003 -0.00014 1.73306 D7 2.95414 -0.00000 -0.00005 -0.00005 -0.00010 2.95404 D8 -0.00822 0.00000 -0.00003 0.00006 0.00003 -0.00818 D9 3.13400 0.00000 -0.00005 0.00005 -0.00001 3.13400 D10 0.00772 -0.00000 0.00011 -0.00013 -0.00003 0.00770 D11 -3.13214 0.00000 -0.00000 0.00002 0.00002 -3.13212 D12 -0.00007 -0.00000 0.00012 -0.00012 0.00000 -0.00007 D13 3.12618 0.00000 0.00016 -0.00004 0.00011 3.12630 D14 0.00524 -0.00000 -0.00006 0.00004 -0.00002 0.00522 D15 -3.13696 0.00000 -0.00004 0.00005 0.00001 -3.13695 D16 -0.00509 0.00000 -0.00015 0.00017 0.00001 -0.00508 D17 3.13484 -0.00000 -0.00005 0.00002 -0.00003 3.13482 D18 -3.12918 0.00000 -0.00019 0.00008 -0.00011 -3.12929 D19 0.01075 -0.00000 -0.00008 -0.00007 -0.00015 0.01060 D20 -0.87133 0.00000 0.00004 0.00006 0.00010 -0.87123 D21 -3.02830 0.00000 0.00006 0.00006 0.00012 -3.02818 D22 1.18480 0.00000 0.00006 0.00007 0.00013 1.18493 D23 2.25118 0.00000 0.00008 0.00016 0.00024 2.25142 D24 0.09421 0.00000 0.00010 0.00016 0.00026 0.09447 D25 -1.97587 0.00000 0.00010 0.00016 0.00026 -1.97561 D26 -0.00777 -0.00000 0.00012 -0.00014 -0.00003 -0.00779 D27 -3.12517 -0.00000 0.00002 -0.00008 -0.00006 -3.12523 D28 0.00156 0.00000 0.00004 -0.00000 0.00004 0.00160 D29 -3.14054 0.00000 -0.00009 0.00005 -0.00004 -3.14057 D30 1.15045 0.00000 -0.00001 0.00006 0.00005 1.15050 D31 -1.34849 -0.00000 0.00008 -0.00001 0.00007 -1.34842 D32 -2.65710 -0.00000 0.00004 -0.00002 0.00002 -2.65707 D33 -3.01779 0.00000 -0.00003 0.00006 0.00003 -3.01776 D34 0.76645 -0.00000 0.00006 -0.00001 0.00005 0.76650 D35 -0.54216 -0.00000 0.00002 -0.00001 0.00001 -0.54215 D36 -0.92288 0.00000 -0.00003 0.00007 0.00004 -0.92284 D37 2.86136 0.00000 0.00007 -0.00001 0.00006 2.86142 D38 1.55275 -0.00000 0.00002 -0.00001 0.00002 1.55277 D39 -0.03780 -0.00000 0.00006 -0.00006 -0.00000 -0.03781 D40 -2.56368 0.00000 -0.00000 -0.00007 -0.00007 -2.56375 D41 2.44992 -0.00000 -0.00003 0.00001 -0.00003 2.44989 D42 -0.07596 -0.00000 -0.00009 -0.00000 -0.00009 -0.07605 D43 0.10086 -0.00000 0.00001 -0.00003 -0.00003 0.10083 D44 2.67445 0.00000 0.00007 -0.00004 0.00004 2.67449 D45 -2.36220 0.00000 -0.00004 0.00003 -0.00000 -2.36221 D46 0.21139 0.00000 0.00003 0.00003 0.00006 0.21145 D47 -2.85095 0.00000 -0.00011 0.00002 -0.00009 -2.85104 D48 0.30509 0.00000 -0.00014 0.00002 -0.00012 0.30497 D49 -0.25541 -0.00000 -0.00006 0.00003 -0.00003 -0.25544 D50 2.90063 -0.00000 -0.00009 0.00002 -0.00006 2.90057 D51 2.32424 -0.00000 -0.00014 0.00003 -0.00012 2.32412 D52 -0.80290 -0.00000 -0.00017 0.00002 -0.00015 -0.80305 D53 0.02708 -0.00000 0.00010 -0.00001 0.00009 0.02717 D54 3.04034 -0.00000 0.00012 -0.00003 0.00009 3.04043 D55 -2.52449 -0.00000 0.00002 -0.00002 0.00001 -2.52448 D56 0.48877 -0.00000 0.00005 -0.00004 0.00001 0.48878 D57 1.18710 0.00000 0.00009 -0.00001 0.00008 1.18717 D58 -2.08283 -0.00000 0.00011 -0.00004 0.00007 -2.08276 D59 -0.21602 -0.00000 0.00005 0.00000 0.00005 -0.21597 D60 -2.56740 0.00000 0.00007 -0.00000 0.00006 -2.56734 D61 2.31302 -0.00000 -0.00003 0.00000 -0.00003 2.31299 D62 -0.03835 -0.00000 -0.00001 -0.00000 -0.00002 -0.03837 D63 3.13286 0.00000 0.00002 -0.00000 0.00002 3.13288 D64 -0.20423 -0.00000 0.00001 -0.00001 -0.00000 -0.20423 D65 -0.02332 0.00000 0.00005 0.00000 0.00005 -0.02327 D66 2.92278 -0.00000 0.00003 -0.00000 0.00003 2.92281 D67 -2.85021 -0.00000 0.00006 -0.00002 0.00004 -2.85017 D68 0.46608 0.00000 0.00007 -0.00000 0.00007 0.46615 D69 0.48296 0.00000 0.00007 -0.00001 0.00006 0.48302 D70 -2.48394 0.00000 0.00009 0.00000 0.00009 -2.48385 D71 -0.25591 -0.00000 -0.00009 0.00000 -0.00009 -0.25600 D72 2.69870 -0.00000 -0.00011 -0.00001 -0.00012 2.69858 D73 2.76936 0.00000 0.00005 -0.00000 0.00005 2.76941 D74 -0.23948 0.00000 0.00003 0.00002 0.00005 -0.23943 D75 -0.08989 0.00000 -0.00026 0.00015 -0.00011 -0.09000 D76 3.02446 0.00000 -0.00015 0.00008 -0.00007 3.02439 D77 1.24955 0.00000 -0.00030 0.00016 -0.00014 1.24941 D78 -1.91929 0.00000 -0.00019 0.00009 -0.00010 -1.91939 D79 -2.68669 0.00000 -0.00033 0.00016 -0.00017 -2.68686 D80 0.42766 0.00000 -0.00021 0.00009 -0.00013 0.42753 D81 0.00533 -0.00000 -0.00018 0.00014 -0.00003 0.00530 D82 -3.13571 -0.00000 -0.00004 0.00009 0.00005 -3.13566 D83 3.14025 -0.00000 -0.00021 0.00002 -0.00018 3.14006 D84 -0.00080 -0.00000 -0.00007 -0.00003 -0.00010 -0.00090 D85 -3.13983 -0.00000 -0.00134 -0.00010 -0.00144 -3.14127 D86 0.00177 -0.00000 -0.00135 -0.00010 -0.00145 0.00032 D87 0.00119 -0.00000 -0.00149 -0.00004 -0.00153 -0.00034 D88 -3.14040 -0.00000 -0.00149 -0.00004 -0.00154 3.14125 D89 -3.14133 -0.00000 -0.00008 -0.00001 -0.00009 -3.14142 D90 0.00057 -0.00000 -0.00017 -0.00001 -0.00018 0.00040 D91 0.00026 -0.00000 -0.00008 -0.00001 -0.00008 0.00018 D92 -3.14102 -0.00000 -0.00016 -0.00001 -0.00017 -3.14120 D93 -3.14158 0.00000 0.00007 0.00000 0.00007 -3.14151 D94 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00001 D95 0.00002 0.00000 0.00006 0.00000 0.00006 0.00008 D96 3.14153 0.00000 0.00005 0.00000 0.00006 3.14158 D97 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14099 0.00000 0.00013 0.00001 0.00013 3.14112 D100 -0.00041 0.00000 0.00008 0.00000 0.00009 -0.00032 D101 0.00007 0.00000 0.00001 0.00000 0.00002 0.00008 D102 -3.14129 0.00000 -0.00001 0.00000 -0.00000 -3.14130 D103 3.14146 0.00000 0.00006 0.00000 0.00006 3.14152 D104 0.00010 0.00000 0.00004 0.00000 0.00004 0.00014 D105 0.00021 -0.00000 -0.00003 -0.00001 -0.00004 0.00017 D106 -3.14155 -0.00000 -0.00002 -0.00000 -0.00002 -3.14157 D107 3.14157 -0.00000 -0.00001 -0.00001 -0.00002 3.14155 D108 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 D109 -0.00025 0.00000 -0.00001 0.00000 -0.00000 -0.00025 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14150 -0.00000 -0.00002 -0.00000 -0.00002 3.14148 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005049 0.000006 NO RMS Displacement 0.000895 0.000004 NO Predicted change in Energy=-1.018942D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734600 5.275249 7.320254 2 9 0 -1.122654 7.878165 3.771104 3 9 0 3.836444 9.718820 3.966838 4 8 0 3.138952 5.676810 4.877627 5 1 0 3.375535 5.429449 3.957704 6 7 0 5.315139 7.409034 0.969079 7 7 0 4.492901 6.003031 2.517902 8 7 0 4.996061 7.113244 3.109679 9 7 0 2.017699 7.547093 8.472186 10 7 0 -0.450371 9.375342 15.436624 11 6 0 4.704596 6.230571 1.236016 12 6 0 5.476466 7.937495 2.169377 13 6 0 4.934591 7.258589 4.554737 14 6 0 3.531161 6.986214 5.059881 15 6 0 2.381453 8.044298 4.921409 16 6 0 1.045506 7.520176 4.567615 17 6 0 0.092431 8.347640 4.104919 18 6 0 0.285345 9.777939 4.191371 19 6 0 1.560834 10.218243 4.181885 20 6 0 2.590636 9.395537 4.385949 21 6 0 3.040963 7.613998 6.291971 22 6 0 2.291658 6.927074 7.363920 23 6 0 1.091269 5.481510 8.896492 24 6 0 1.333980 6.743313 9.357859 25 6 0 0.942833 7.293482 10.668856 26 6 0 0.247603 6.522104 11.606996 27 6 0 -0.112857 7.052061 12.832863 28 6 0 0.220078 8.374646 13.142396 29 6 0 0.914381 9.155526 12.214428 30 6 0 1.269687 8.614776 10.990684 31 6 0 -0.150980 8.928297 14.411701 32 1 0 4.408517 5.522394 0.475422 33 1 0 5.924151 8.892819 2.399799 34 1 0 0.837972 6.466891 4.697298 35 1 0 -0.578254 10.398542 4.424384 36 1 0 3.648445 8.418962 6.691574 37 1 0 0.581772 4.666681 9.388286 38 1 0 -0.018165 5.495451 11.384232 39 1 0 -0.651213 6.446370 13.552403 40 1 0 1.172282 10.180476 12.454611 41 1 0 1.807453 9.213271 10.266499 42 1 0 5.280481 8.254481 4.811655 43 1 0 5.595617 6.519933 5.014515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247432 0.000000 3 F 5.950502 5.293296 0.000000 4 O 2.846029 4.922564 4.201652 0.000000 5 H 3.744755 5.124914 4.314073 0.981539 0.000000 6 N 7.596757 7.036804 4.063029 4.797201 4.075868 7 N 5.585738 6.051537 4.041959 2.740055 1.910637 8 N 5.634208 6.201715 2.977996 2.939020 2.486044 9 N 2.562883 5.663180 5.321879 4.204286 5.168045 10 N 9.352023 11.780401 12.249520 11.749672 12.726871 11 C 6.837504 6.564913 4.514305 4.002402 3.133015 12 C 6.900771 6.790982 3.015569 4.231936 3.728581 13 C 4.671366 6.139070 2.757587 2.414665 2.476461 14 C 3.356236 4.910654 2.958898 1.378979 1.913774 15 C 3.720282 3.691825 2.415001 2.486105 2.958777 16 C 3.618227 2.337414 3.603374 2.806531 3.189384 17 C 4.740747 1.344720 3.989591 4.124524 4.395030 18 C 5.671372 2.401713 3.558682 5.043141 5.339780 19 C 5.857708 3.584106 2.339674 4.857893 5.126007 20 C 5.130274 4.058198 1.353590 3.790953 4.065626 21 C 2.869441 4.874450 3.235632 2.400555 3.214498 22 C 1.743773 5.046823 4.660512 2.909075 3.875562 23 C 1.714919 6.075773 7.056365 4.514690 5.441711 24 C 2.543136 6.207638 6.646734 4.946496 5.920799 25 C 3.989147 7.224062 7.692353 6.401163 7.377820 26 C 4.705525 8.069555 9.026117 7.372844 8.336038 27 C 6.079393 9.155196 10.065534 8.703525 9.673169 28 C 6.767376 9.480007 9.953681 9.170853 10.148382 29 C 6.299385 8.779002 8.768038 8.418956 9.386929 30 C 4.984039 7.641219 7.559205 7.035287 8.002732 31 C 8.196877 10.736350 11.208017 10.596904 11.574295 32 H 7.352730 6.856022 5.488829 4.584217 3.633452 33 H 7.406080 7.250343 2.737957 4.923381 4.573559 34 H 3.017258 2.587197 4.483241 2.439519 2.839456 35 H 6.323249 2.659971 4.490092 6.026424 6.367270 36 H 3.733761 5.620053 3.024758 3.327068 4.060261 37 H 2.444612 6.691146 8.093770 5.282573 6.154523 38 H 4.431320 8.053381 9.365500 7.234375 8.165469 39 H 6.775199 9.896773 11.078405 9.497858 10.455003 40 H 7.123136 9.272036 8.908040 9.031139 9.981183 41 H 4.918708 7.249703 6.637629 6.581746 7.521775 42 H 5.267083 6.498039 2.223342 3.351849 3.512672 43 H 4.666167 6.966063 3.798051 2.600923 2.689753 6 7 8 9 10 6 N 0.000000 7 N 2.247614 0.000000 8 N 2.184369 1.354969 0.000000 9 N 8.196877 6.630555 6.149419 0.000000 10 N 15.697685 14.237338 13.665076 7.611653 0.000000 11 C 1.353807 1.319023 2.091572 7.830377 15.431154 12 C 1.321368 2.197958 1.339532 7.200061 14.601871 13 C 3.608932 2.433149 1.453650 4.892638 12.324525 14 C 4.482858 2.890199 2.442408 3.774782 11.368260 15 C 4.962961 3.794974 3.314424 3.603824 10.970900 16 C 5.584943 4.288075 4.230610 4.023873 11.127202 17 C 6.163696 5.232585 5.153623 4.839479 11.391152 18 C 6.426018 5.895248 5.519195 5.128655 11.276483 19 C 5.684064 5.397580 4.753045 5.074490 11.464056 20 C 4.800428 4.314778 3.552999 4.521320 11.461481 21 C 5.791983 4.352808 3.768309 2.409332 9.945673 22 C 7.089973 5.402149 5.044505 1.299127 8.870247 23 C 9.186964 7.247724 7.169182 2.303247 7.766074 24 C 9.309373 7.570456 7.251720 1.377661 6.860239 25 C 10.640304 8.983668 8.579178 2.458661 5.385793 26 C 11.816592 10.045080 9.752010 3.743111 4.826405 27 C 13.051434 11.345126 10.983856 4.878507 3.505870 28 C 13.231844 11.694505 11.182869 5.072193 2.591212 29 C 12.201425 10.805862 10.184669 4.220040 3.506196 30 C 10.874377 9.433894 8.845943 2.835895 4.827363 31 C 14.590774 13.099056 12.550783 6.472150 1.157563 32 H 2.150598 2.099966 3.132941 8.588577 16.195418 33 H 2.149296 3.226964 2.128889 7.344742 14.519854 34 H 5.901887 4.280588 4.497556 4.099802 11.200537 35 H 7.457102 6.976517 6.602622 5.590566 11.060412 36 H 6.045227 4.895852 4.043630 2.567113 9.705198 37 H 10.040335 8.017789 8.055590 3.346327 7.734287 38 H 11.856700 9.960882 9.809585 4.102924 5.626920 39 H 13.959374 12.182720 11.890623 5.843226 3.488481 40 H 12.520447 11.278995 10.552581 4.848622 3.489075 41 H 10.099562 8.806704 8.111561 2.457623 5.643955 42 H 3.934638 3.309171 2.068826 4.954355 12.123900 43 H 4.151472 2.777814 2.083239 5.080555 12.382556 11 12 13 14 15 11 C 0.000000 12 C 2.092973 0.000000 13 C 3.481900 2.538598 0.000000 14 C 4.070613 3.611670 1.516237 0.000000 15 C 4.718974 4.142969 2.696349 1.568612 0.000000 16 C 5.113861 5.055602 3.897894 2.589580 1.478049 17 C 5.829635 5.736059 4.983461 3.819725 2.449142 18 C 6.391222 5.867149 5.300439 4.368451 2.816406 19 C 5.870512 4.958243 4.503422 3.885754 2.438514 20 C 4.940436 3.920088 3.176344 2.672753 1.468442 21 C 5.499475 4.799178 2.594249 1.467124 1.580680 22 C 6.622582 6.176344 3.871241 2.616957 2.687398 23 C 8.502948 8.397374 6.064650 4.789238 4.902422 24 C 8.808421 8.382155 6.024939 4.833138 4.740448 25 C 10.210735 9.654518 7.301904 6.185019 5.972143 26 C 11.291900 10.881773 8.499684 7.339065 7.181049 27 C 12.584496 12.072052 9.697770 8.585013 8.354473 28 C 12.902319 12.174886 9.860025 8.844098 8.506779 29 C 11.976920 11.099516 8.856146 7.920921 7.521652 30 C 10.613038 9.796487 7.529421 6.552931 6.196577 31 C 14.298706 13.510156 11.216537 10.236522 9.862064 32 H 1.080592 3.137309 4.464520 4.891808 5.498708 33 H 3.151074 1.079889 2.879878 4.054329 4.430487 34 H 5.194911 5.483492 4.174853 2.766664 2.218282 35 H 7.446218 6.913858 6.345688 5.379138 3.814363 36 H 5.972237 4.901401 2.750765 2.174613 2.208874 37 H 9.268384 9.314983 7.002016 5.728370 5.882188 38 H 11.217449 11.003095 8.618611 7.403885 7.350025 39 H 13.432224 13.013269 10.621624 9.481910 9.286791 40 H 12.407089 11.372906 9.224988 8.393429 7.923034 41 H 9.941809 8.980682 6.798824 5.919445 5.501451 42 H 4.148862 2.668431 1.085103 2.174911 2.908709 43 H 3.892905 3.180957 1.092687 2.116944 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344298 0.000000 18 C 2.411825 1.445837 0.000000 19 C 2.773791 2.379345 1.349381 0.000000 20 C 2.436679 2.723617 2.344879 1.333784 0.000000 21 C 2.638949 3.743697 4.085167 3.664061 2.647564 22 C 3.118330 4.180394 4.713575 4.635865 3.879563 23 C 4.785126 5.671997 6.422382 6.699601 6.157330 24 C 4.861395 5.631046 6.082860 6.238374 5.773505 25 C 6.106314 6.702216 6.968689 7.142615 6.827064 26 C 7.154417 7.722553 8.098975 8.397518 8.117262 27 C 8.359142 8.825966 9.069970 9.362979 9.173391 28 C 8.656692 9.038418 9.060593 9.245931 9.128917 29 C 7.820825 8.190996 8.071712 8.128285 8.009527 30 C 6.519526 6.990784 6.967965 7.001116 6.780636 31 C 10.016007 10.325994 10.264863 10.451957 10.404349 32 H 5.661009 6.307445 6.994175 6.625569 5.796391 33 H 5.512237 6.100296 5.982416 4.896031 3.912779 34 H 1.081341 2.108071 3.394761 3.854974 3.427205 35 H 3.307885 2.181301 1.088690 2.160326 3.324057 36 H 3.477687 4.397852 4.405482 3.727475 2.718191 37 H 5.621063 6.457777 7.295256 7.673658 7.170843 38 H 7.190074 7.818927 8.376698 8.756244 8.425703 39 H 9.206429 9.665547 9.980251 10.340541 10.160268 40 H 8.324540 8.616421 8.320446 8.281932 8.229894 41 H 5.993698 6.454122 6.288310 6.171979 5.935273 42 H 4.305087 5.236795 5.258999 4.253087 2.952711 43 H 4.680141 5.869662 6.284199 5.536267 4.206436 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890031 2.424741 0.000000 24 C 3.615460 2.219619 1.365253 0.000000 25 C 4.864360 3.588340 2.539006 1.474583 0.000000 26 C 6.102834 4.727141 3.023481 2.507542 1.399456 27 C 7.283242 5.975504 4.405855 3.776813 2.419854 28 C 7.447435 6.306956 5.211229 4.269045 2.794582 29 C 6.478746 5.512741 4.953623 3.762290 2.420085 30 C 5.120242 4.128702 3.772908 2.484478 1.398651 31 C 8.823032 7.722861 6.621257 5.702682 4.228231 32 H 6.330660 7.342045 9.050980 9.478454 10.911178 33 H 5.009707 6.457682 8.786399 8.608406 9.785127 34 H 2.951610 3.071782 4.320691 4.695025 6.029407 35 H 4.933588 5.378508 6.853048 6.430902 7.137824 36 H 1.084751 2.125712 4.475427 3.908149 4.940224 37 H 4.931680 3.482980 1.079535 2.208878 2.944539 38 H 6.306950 4.852601 2.723947 2.737087 2.160601 39 H 8.228572 6.869417 5.064060 4.650094 3.401974 40 H 6.932309 6.144327 5.894663 4.629267 3.402396 41 H 4.458262 3.726408 4.039292 2.674042 2.143606 42 H 2.759891 4.148389 6.474934 6.206969 7.351565 43 H 3.058616 4.074508 6.036325 6.089013 7.363311 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406267 1.398530 0.000000 29 C 2.783609 2.421207 1.397482 0.000000 30 C 2.409102 2.783366 2.406076 1.384269 0.000000 31 C 3.716854 2.452436 1.433649 2.452475 3.717518 32 H 11.925794 13.247228 13.642968 12.775480 11.401132 33 H 11.073210 12.193551 12.174085 11.022421 9.774695 34 H 6.935093 8.211816 8.679919 7.983849 6.663820 35 H 8.203580 9.061901 8.985389 8.028563 7.050745 36 H 6.270979 7.330160 7.305393 6.206412 4.917234 37 H 2.911518 4.247076 5.288966 5.314832 4.316059 38 H 1.083638 2.128504 3.381961 3.867171 3.397592 39 H 2.144345 1.083710 2.155342 3.403056 3.867072 40 H 3.867450 3.403181 2.154243 1.083846 2.145690 41 H 3.387100 3.865830 3.390256 2.143674 1.082512 42 H 8.631782 9.740312 9.747992 8.641514 7.375411 43 H 8.488938 9.695174 9.919618 8.983266 7.669201 31 32 33 34 35 31 C 0.000000 32 H 15.053539 0.000000 33 H 13.460842 4.166549 0.000000 34 H 10.070063 5.609376 6.085462 0.000000 35 H 10.103993 8.014923 6.974770 4.187847 0.000000 36 H 8.619479 6.899881 4.880851 3.960616 5.188821 37 H 6.628197 9.737319 9.759110 5.031080 7.670738 38 H 4.579043 11.772781 11.294834 6.811149 8.531910 39 H 2.673684 14.052118 13.175778 8.979476 9.947146 40 H 2.673794 13.254128 11.195426 8.606880 8.221707 41 H 4.593405 10.782082 8.884530 6.284783 6.420808 42 H 11.050596 5.198802 2.576595 4.790036 6.250740 43 H 11.275225 4.796630 3.546162 4.768503 7.314953 36 37 38 39 40 36 H 0.000000 37 H 5.545842 0.000000 38 H 6.634153 2.242896 0.000000 39 H 8.333616 4.693337 2.450707 0.000000 40 H 6.515129 6.336638 4.950993 4.298119 0.000000 41 H 4.098814 4.790098 4.290034 4.949540 2.475229 42 H 2.494933 7.476345 8.881816 10.717039 8.888280 43 H 3.195358 6.906740 8.552041 10.579406 9.397898 41 42 43 41 H 0.000000 42 H 6.537318 0.000000 43 H 7.013387 1.774576 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202955 0.0637708 0.0616446 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4827608926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.001058 -0.000841 0.000554 Rot= 1.000000 0.000017 -0.000008 -0.000044 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1297. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1162 218. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980360 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002153 0.000002985 -0.000002231 2 9 -0.000004315 -0.000001134 -0.000002050 3 9 -0.000007178 0.000001438 0.000003357 4 8 -0.000000559 -0.000001661 0.000010664 5 1 -0.000000729 0.000001057 -0.000007608 6 7 -0.000003032 -0.000004668 -0.000001577 7 7 0.000003704 -0.000000799 0.000000701 8 7 -0.000006018 -0.000001680 -0.000005125 9 7 -0.000004411 -0.000003316 -0.000003162 10 7 0.000010906 -0.000022250 -0.000042286 11 6 0.000000552 0.000005889 -0.000001812 12 6 0.000008341 -0.000004773 0.000011647 13 6 -0.000003921 -0.000004361 0.000006078 14 6 0.000007154 0.000005382 -0.000009409 15 6 -0.000004122 -0.000005558 0.000016775 16 6 -0.000001635 -0.000002652 -0.000001741 17 6 0.000010521 0.000009087 0.000001171 18 6 0.000000852 0.000002676 -0.000001819 19 6 -0.000004463 -0.000016292 0.000003423 20 6 0.000014380 0.000020442 -0.000010054 21 6 -0.000005087 -0.000002110 -0.000002941 22 6 -0.000002201 -0.000000548 0.000001471 23 6 -0.000001006 0.000002242 0.000003082 24 6 -0.000000009 0.000000728 -0.000000709 25 6 -0.000000206 0.000000888 0.000000392 26 6 -0.000001125 0.000003587 0.000000185 27 6 0.000002260 0.000002034 -0.000005760 28 6 -0.000002452 -0.000004105 0.000001354 29 6 -0.000002136 -0.000005146 0.000000665 30 6 0.000000232 -0.000003765 -0.000001166 31 6 -0.000011704 0.000026137 0.000044211 32 1 0.000000699 0.000000883 -0.000001858 33 1 0.000000975 0.000001027 -0.000003045 34 1 -0.000001192 0.000000627 0.000000338 35 1 0.000003276 0.000004158 0.000001016 36 1 0.000003324 0.000000004 -0.000000656 37 1 -0.000001745 -0.000001832 -0.000000700 38 1 -0.000002381 -0.000002065 -0.000002175 39 1 -0.000002260 -0.000000407 0.000000709 40 1 0.000000160 0.000000375 0.000001147 41 1 0.000000463 0.000000043 -0.000000595 42 1 0.000000048 -0.000000730 -0.000000017 43 1 0.000003889 -0.000001834 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044211 RMS 0.000007870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048719 RMS 0.000004108 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.39D-08 DEPred=-1.02D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.12D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00060 0.00177 0.00391 0.01038 0.01063 Eigenvalues --- 0.01314 0.01459 0.01529 0.01732 0.01804 Eigenvalues --- 0.01853 0.01886 0.01954 0.02095 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02332 0.02399 Eigenvalues --- 0.02423 0.02475 0.02515 0.02539 0.02618 Eigenvalues --- 0.03019 0.03500 0.03848 0.04707 0.05204 Eigenvalues --- 0.05389 0.05587 0.05831 0.06535 0.06688 Eigenvalues --- 0.08733 0.08878 0.09273 0.10787 0.12471 Eigenvalues --- 0.13006 0.15225 0.15857 0.15977 0.16000 Eigenvalues --- 0.16001 0.16007 0.16009 0.16074 0.16159 Eigenvalues --- 0.16719 0.17979 0.18027 0.20360 0.21235 Eigenvalues --- 0.22036 0.22793 0.22920 0.23350 0.23600 Eigenvalues --- 0.24007 0.24141 0.24353 0.24756 0.24998 Eigenvalues --- 0.25035 0.25614 0.25862 0.25987 0.28256 Eigenvalues --- 0.29118 0.30181 0.30903 0.31734 0.32989 Eigenvalues --- 0.33316 0.33397 0.34435 0.35001 0.35181 Eigenvalues --- 0.35261 0.35312 0.35322 0.35421 0.35475 Eigenvalues --- 0.35478 0.35593 0.35703 0.35821 0.35955 Eigenvalues --- 0.35967 0.36248 0.36447 0.40399 0.42174 Eigenvalues --- 0.42753 0.43924 0.45857 0.46228 0.46495 Eigenvalues --- 0.46932 0.47946 0.48460 0.49460 0.49633 Eigenvalues --- 0.49987 0.51071 0.51743 0.52624 0.54651 Eigenvalues --- 0.55442 0.56294 0.58606 0.60443 0.62412 Eigenvalues --- 0.65064 0.69312 1.48660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.67779467D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80391 -0.80391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067526 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00000 0.00001 -0.00001 0.00000 3.29526 R2 3.24073 0.00000 -0.00001 0.00001 -0.00000 3.24073 R3 2.54115 0.00001 0.00001 0.00000 0.00001 2.54117 R4 2.55791 -0.00001 -0.00001 -0.00001 -0.00002 2.55789 R5 1.85484 0.00001 -0.00002 0.00001 -0.00001 1.85483 R6 2.60589 0.00000 0.00003 -0.00000 0.00003 2.60592 R7 2.55832 -0.00001 0.00002 -0.00001 0.00001 2.55833 R8 2.49702 0.00000 0.00002 -0.00001 0.00001 2.49704 R9 2.56052 0.00000 -0.00001 -0.00000 -0.00001 2.56051 R10 2.49259 0.00000 -0.00001 0.00001 -0.00000 2.49259 R11 2.53135 -0.00000 -0.00002 0.00000 -0.00002 2.53133 R12 2.74700 0.00000 0.00000 0.00001 0.00001 2.74701 R13 2.45499 -0.00000 0.00001 -0.00000 0.00000 2.45500 R14 2.60340 -0.00000 -0.00001 0.00000 -0.00001 2.60340 R15 2.18748 -0.00005 0.00000 -0.00002 -0.00002 2.18745 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86527 -0.00000 -0.00002 -0.00000 -0.00002 2.86525 R19 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R20 2.06488 0.00000 0.00000 0.00000 0.00001 2.06489 R21 2.96425 0.00001 -0.00005 -0.00001 -0.00007 2.96418 R22 2.77246 0.00000 0.00000 0.00002 0.00002 2.77248 R23 2.79311 0.00000 -0.00000 0.00002 0.00002 2.79312 R24 2.77495 0.00001 0.00001 0.00003 0.00004 2.77499 R25 2.98705 -0.00001 0.00004 -0.00003 0.00001 2.98706 R26 2.54035 0.00000 -0.00001 -0.00000 -0.00001 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73224 -0.00000 0.00000 0.00001 0.00001 2.73224 R29 2.54996 -0.00001 0.00000 -0.00002 -0.00002 2.54994 R30 2.05733 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52049 -0.00001 0.00000 -0.00002 -0.00002 2.52047 R32 2.79168 0.00000 -0.00001 0.00001 -0.00001 2.79167 R33 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00001 2.64458 R38 2.64307 -0.00000 -0.00001 -0.00000 -0.00002 2.64305 R39 2.61407 -0.00000 0.00001 -0.00000 0.00001 2.61408 R40 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R41 2.64284 -0.00000 -0.00001 0.00000 -0.00001 2.64283 R42 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R44 2.70920 0.00000 -0.00000 0.00001 0.00000 2.70921 R45 2.61589 0.00000 0.00001 -0.00000 0.00001 2.61590 R46 2.04817 0.00000 -0.00001 0.00000 -0.00000 2.04817 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55369 0.00000 -0.00001 0.00001 -0.00001 1.55368 A2 1.86985 -0.00000 0.00001 -0.00003 -0.00002 1.86983 A3 1.79680 0.00000 -0.00002 -0.00000 -0.00002 1.79678 A4 1.79621 -0.00000 0.00000 -0.00001 -0.00001 1.79620 A5 1.90792 -0.00000 0.00001 -0.00000 0.00001 1.90793 A6 2.09484 0.00001 0.00001 0.00002 0.00002 2.09486 A7 2.28030 -0.00000 -0.00001 -0.00002 -0.00003 2.28027 A8 1.95480 0.00000 -0.00000 0.00001 0.00001 1.95481 A9 1.99782 -0.00000 0.00000 0.00001 0.00001 1.99784 A10 2.15947 -0.00000 -0.00002 -0.00001 -0.00002 2.15945 A11 2.12589 0.00000 0.00001 -0.00000 0.00001 2.12590 A12 1.92599 0.00000 0.00001 0.00000 0.00001 1.92599 A13 2.21210 -0.00000 0.00000 -0.00002 -0.00002 2.21208 A14 2.14510 0.00000 -0.00001 0.00002 0.00001 2.14511 A15 1.93089 0.00001 -0.00001 0.00002 0.00001 1.93090 A16 1.88984 -0.00000 -0.00000 -0.00002 -0.00002 1.88982 A17 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A18 1.96171 -0.00000 -0.00001 -0.00001 -0.00002 1.96170 A19 1.87373 0.00000 0.00002 0.00001 0.00003 1.87377 A20 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A21 1.97121 -0.00000 -0.00001 -0.00000 -0.00001 1.97120 A22 2.00465 -0.00000 0.00001 -0.00001 -0.00000 2.00465 A23 2.00675 -0.00000 -0.00001 0.00000 -0.00001 2.00674 A24 2.12684 0.00001 -0.00001 0.00003 0.00002 2.12686 A25 2.10852 0.00000 0.00001 -0.00001 0.00000 2.10852 A26 2.03132 -0.00000 0.00003 -0.00000 0.00003 2.03135 A27 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A28 1.94741 -0.00000 -0.00001 -0.00001 -0.00002 1.94739 A29 2.08075 -0.00000 0.00001 -0.00001 0.00000 2.08075 A30 2.10277 0.00000 -0.00004 0.00002 -0.00002 2.10275 A31 2.10010 -0.00000 0.00001 -0.00000 0.00001 2.10011 A32 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A33 2.09992 -0.00000 -0.00001 0.00000 -0.00001 2.09991 A34 2.10734 -0.00000 -0.00001 0.00000 -0.00001 2.10733 A35 2.07234 0.00000 0.00002 -0.00000 0.00002 2.07236 A36 2.08719 0.00000 -0.00001 0.00000 -0.00001 2.08718 A37 2.03588 -0.00000 -0.00000 -0.00003 -0.00003 2.03584 A38 2.06108 0.00000 0.00002 0.00002 0.00004 2.06112 A39 2.17160 -0.00000 -0.00002 0.00001 -0.00001 2.17159 A40 2.12641 0.00001 -0.00000 0.00005 0.00005 2.12646 A41 2.05306 0.00001 -0.00001 0.00003 0.00002 2.05308 A42 2.11288 -0.00000 0.00001 0.00002 0.00002 2.11290 A43 2.10993 -0.00001 -0.00000 -0.00005 -0.00005 2.10988 A44 2.18937 -0.00000 0.00001 0.00000 0.00002 2.18939 A45 2.02616 0.00000 0.00000 -0.00001 -0.00000 2.02615 A46 2.14613 -0.00001 0.00002 -0.00000 0.00001 2.14614 A47 1.92950 0.00000 -0.00003 0.00001 -0.00002 1.92948 A48 1.94100 0.00000 0.00001 0.00000 0.00001 1.94100 A49 1.98897 -0.00000 0.00001 -0.00001 -0.00000 1.98896 A50 2.19485 -0.00000 0.00001 0.00001 0.00001 2.19486 A51 2.09908 0.00000 -0.00001 0.00000 -0.00001 2.09907 A52 1.93379 -0.00000 0.00002 -0.00001 0.00001 1.93380 A53 2.10017 -0.00000 -0.00002 0.00001 -0.00002 2.10015 A54 2.24921 0.00000 0.00001 0.00000 0.00001 2.24922 A55 1.99348 -0.00000 -0.00001 0.00000 -0.00001 1.99347 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00001 -0.00000 0.00001 2.21196 A58 2.12013 0.00000 0.00001 0.00000 0.00001 2.12013 A59 2.08869 0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00001 2.07436 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10162 -0.00000 0.00000 -0.00001 -0.00000 2.10162 A63 2.07285 0.00000 -0.00001 0.00000 -0.00000 2.07285 A64 2.09025 0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A66 2.09424 -0.00000 0.00000 -0.00001 -0.00000 2.09423 A67 2.09409 -0.00000 0.00000 -0.00001 -0.00001 2.09409 A68 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09009 0.00000 -0.00001 0.00001 0.00000 2.09009 A71 2.09380 -0.00000 0.00000 -0.00001 -0.00001 2.09379 A72 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 -0.00000 0.00001 -0.00000 0.00000 2.10886 A74 2.07654 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09780 0.00000 -0.00001 0.00000 -0.00000 2.09779 A76 3.14167 -0.00001 0.00002 -0.00005 -0.00003 3.14164 A77 3.14181 0.00000 -0.00004 0.00008 0.00004 3.14185 D1 0.00913 -0.00000 0.00001 -0.00003 -0.00002 0.00911 D2 3.12501 -0.00000 0.00004 -0.00003 0.00001 3.12501 D3 -0.00777 0.00000 0.00001 0.00002 0.00003 -0.00775 D4 3.13998 0.00000 0.00012 0.00001 0.00013 3.14011 D5 -0.81292 -0.00000 -0.00009 -0.00009 -0.00019 -0.81310 D6 1.73306 0.00000 -0.00011 -0.00006 -0.00017 1.73289 D7 2.95404 -0.00000 -0.00008 -0.00007 -0.00016 2.95389 D8 -0.00818 -0.00000 0.00003 -0.00002 0.00001 -0.00818 D9 3.13400 0.00000 -0.00000 0.00001 0.00001 3.13400 D10 0.00770 -0.00000 -0.00002 -0.00000 -0.00003 0.00767 D11 -3.13212 0.00000 0.00001 0.00002 0.00003 -3.13209 D12 -0.00007 -0.00000 0.00000 -0.00003 -0.00003 -0.00010 D13 3.12630 -0.00000 0.00009 -0.00000 0.00009 3.12639 D14 0.00522 0.00000 -0.00002 0.00003 0.00001 0.00523 D15 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D16 -0.00508 0.00000 0.00001 0.00002 0.00004 -0.00504 D17 3.13482 0.00000 -0.00002 0.00000 -0.00002 3.13480 D18 -3.12929 0.00000 -0.00009 -0.00001 -0.00010 -3.12940 D19 0.01060 -0.00000 -0.00012 -0.00003 -0.00016 0.01045 D20 -0.87123 0.00000 0.00008 0.00008 0.00016 -0.87107 D21 -3.02818 -0.00000 0.00010 0.00009 0.00019 -3.02799 D22 1.18493 0.00000 0.00010 0.00010 0.00020 1.18513 D23 2.25142 0.00000 0.00019 0.00012 0.00031 2.25173 D24 0.09447 0.00000 0.00021 0.00013 0.00034 0.09481 D25 -1.97561 0.00000 0.00021 0.00014 0.00036 -1.97525 D26 -0.00779 0.00000 -0.00002 0.00003 0.00001 -0.00779 D27 -3.12523 0.00000 -0.00005 0.00003 -0.00002 -3.12525 D28 0.00160 -0.00000 0.00003 -0.00001 0.00002 0.00161 D29 -3.14057 -0.00000 -0.00003 -0.00001 -0.00004 -3.14062 D30 1.15050 0.00000 0.00004 -0.00000 0.00004 1.15054 D31 -1.34842 -0.00000 0.00005 -0.00003 0.00003 -1.34839 D32 -2.65707 -0.00000 0.00002 -0.00002 -0.00000 -2.65708 D33 -3.01776 0.00000 0.00003 -0.00002 0.00001 -3.01775 D34 0.76650 -0.00000 0.00004 -0.00004 -0.00000 0.76650 D35 -0.54215 -0.00000 0.00000 -0.00004 -0.00003 -0.54218 D36 -0.92284 0.00000 0.00003 -0.00002 0.00002 -0.92282 D37 2.86142 -0.00000 0.00005 -0.00004 0.00001 2.86143 D38 1.55277 -0.00000 0.00001 -0.00004 -0.00002 1.55275 D39 -0.03781 -0.00000 -0.00000 0.00000 -0.00000 -0.03781 D40 -2.56375 -0.00000 -0.00006 0.00003 -0.00003 -2.56378 D41 2.44989 -0.00000 -0.00002 0.00003 0.00000 2.44990 D42 -0.07605 0.00000 -0.00008 0.00005 -0.00002 -0.07607 D43 0.10083 0.00000 -0.00002 0.00001 -0.00002 0.10082 D44 2.67449 0.00000 0.00003 -0.00000 0.00003 2.67451 D45 -2.36221 0.00000 -0.00000 0.00002 0.00002 -2.36218 D46 0.21145 0.00000 0.00005 0.00002 0.00006 0.21151 D47 -2.85104 -0.00000 -0.00007 -0.00003 -0.00011 -2.85115 D48 0.30497 -0.00000 -0.00010 -0.00002 -0.00011 0.30486 D49 -0.25544 -0.00000 -0.00002 -0.00005 -0.00008 -0.25552 D50 2.90057 0.00000 -0.00005 -0.00004 -0.00009 2.90048 D51 2.32412 -0.00000 -0.00009 -0.00005 -0.00014 2.32398 D52 -0.80305 0.00000 -0.00012 -0.00003 -0.00015 -0.80320 D53 0.02717 -0.00000 0.00007 0.00006 0.00013 0.02730 D54 3.04043 -0.00000 0.00007 0.00004 0.00011 3.04054 D55 -2.52448 -0.00000 0.00001 0.00009 0.00009 -2.52438 D56 0.48878 -0.00000 0.00000 0.00006 0.00007 0.48885 D57 1.18717 0.00000 0.00006 0.00009 0.00015 1.18732 D58 -2.08276 0.00000 0.00006 0.00006 0.00012 -2.08263 D59 -0.21597 -0.00000 0.00004 0.00000 0.00004 -0.21593 D60 -2.56734 -0.00000 0.00005 -0.00001 0.00004 -2.56729 D61 2.31299 -0.00000 -0.00002 0.00000 -0.00002 2.31297 D62 -0.03837 -0.00000 -0.00001 -0.00001 -0.00002 -0.03839 D63 3.13288 -0.00000 0.00001 0.00000 0.00002 3.13289 D64 -0.20423 -0.00000 -0.00000 0.00001 0.00001 -0.20422 D65 -0.02327 -0.00000 0.00004 -0.00002 0.00002 -0.02325 D66 2.92281 -0.00000 0.00002 -0.00001 0.00002 2.92282 D67 -2.85017 -0.00000 0.00003 0.00002 0.00005 -2.85012 D68 0.46615 0.00000 0.00006 0.00005 0.00010 0.46625 D69 0.48302 0.00000 0.00005 0.00001 0.00006 0.48308 D70 -2.48385 0.00000 0.00007 0.00004 0.00011 -2.48374 D71 -0.25600 0.00000 -0.00007 0.00001 -0.00007 -0.25607 D72 2.69858 0.00000 -0.00009 -0.00002 -0.00011 2.69847 D73 2.76941 0.00000 0.00004 -0.00007 -0.00003 2.76939 D74 -0.23943 -0.00000 0.00004 -0.00005 -0.00000 -0.23943 D75 -0.09000 0.00000 -0.00009 0.00008 -0.00001 -0.09001 D76 3.02439 0.00000 -0.00006 0.00008 0.00002 3.02441 D77 1.24941 0.00000 -0.00011 0.00008 -0.00004 1.24938 D78 -1.91939 0.00000 -0.00008 0.00007 -0.00001 -1.91940 D79 -2.68686 0.00000 -0.00014 0.00009 -0.00004 -2.68690 D80 0.42753 0.00000 -0.00010 0.00009 -0.00002 0.42751 D81 0.00530 -0.00000 -0.00003 -0.00001 -0.00003 0.00527 D82 -3.13566 -0.00000 0.00004 -0.00001 0.00003 -3.13563 D83 3.14006 -0.00000 -0.00015 0.00000 -0.00014 3.13992 D84 -0.00090 -0.00000 -0.00008 0.00000 -0.00008 -0.00098 D85 -3.14127 -0.00000 -0.00116 0.00002 -0.00114 3.14077 D86 0.00032 -0.00000 -0.00117 0.00002 -0.00114 -0.00083 D87 -0.00034 -0.00000 -0.00123 0.00002 -0.00121 -0.00155 D88 3.14125 -0.00000 -0.00124 0.00002 -0.00121 3.14004 D89 -3.14142 -0.00000 -0.00007 0.00000 -0.00007 -3.14148 D90 0.00040 -0.00000 -0.00014 0.00000 -0.00014 0.00025 D91 0.00018 -0.00000 -0.00007 -0.00000 -0.00007 0.00011 D92 -3.14120 -0.00000 -0.00014 -0.00000 -0.00014 -3.14134 D93 -3.14151 0.00000 0.00005 -0.00000 0.00005 -3.14146 D94 -0.00001 0.00000 0.00005 -0.00000 0.00005 0.00004 D95 0.00008 0.00000 0.00005 0.00000 0.00005 0.00013 D96 3.14158 0.00000 0.00005 0.00000 0.00005 -3.14155 D97 -0.00026 0.00000 0.00003 0.00000 0.00004 -0.00023 D98 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14112 0.00000 0.00011 0.00000 0.00011 3.14122 D100 -0.00032 0.00000 0.00007 -0.00000 0.00007 -0.00025 D101 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00010 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 3.14152 0.00000 0.00005 0.00000 0.00005 3.14157 D104 0.00014 0.00000 0.00003 -0.00000 0.00003 0.00017 D105 0.00017 -0.00000 -0.00003 0.00000 -0.00003 0.00014 D106 -3.14157 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D107 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D108 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14148 -0.00000 -0.00002 0.00000 -0.00002 3.14147 D112 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003786 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-6.994543D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734879 5.275185 7.320376 2 9 0 -1.122821 7.877466 3.771188 3 9 0 3.835985 9.718890 3.966551 4 8 0 3.139188 5.676814 4.877692 5 1 0 3.375675 5.429502 3.957733 6 7 0 5.315425 7.409155 0.969084 7 7 0 4.492916 6.003265 2.517880 8 7 0 4.996071 7.113470 3.109661 9 7 0 2.017639 7.547154 8.472147 10 7 0 -0.450161 9.375377 15.436683 11 6 0 4.704768 6.230745 1.236012 12 6 0 5.476659 7.937638 2.169393 13 6 0 4.934567 7.258860 4.554717 14 6 0 3.531184 6.986308 5.059864 15 6 0 2.381325 8.044165 4.921330 16 6 0 1.045441 7.519835 4.567570 17 6 0 0.092206 8.347150 4.104949 18 6 0 0.284896 9.777481 4.191443 19 6 0 1.560317 10.217948 4.181830 20 6 0 2.590281 9.395436 4.385806 21 6 0 3.040886 7.614071 6.291937 22 6 0 2.291699 6.927095 7.363928 23 6 0 1.091535 5.481465 8.896606 24 6 0 1.334034 6.743343 9.357876 25 6 0 0.942850 7.293541 10.668848 26 6 0 0.246548 6.522565 11.606520 27 6 0 -0.113861 7.052525 12.832406 28 6 0 0.220169 8.374717 13.142415 29 6 0 0.915498 9.155211 12.214892 30 6 0 1.270758 8.614454 10.991132 31 6 0 -0.150835 8.928374 14.411736 32 1 0 4.408729 5.522569 0.475400 33 1 0 5.924366 8.892952 2.399821 34 1 0 0.838090 6.466507 4.697214 35 1 0 -0.578744 10.397961 4.424624 36 1 0 3.648222 8.419178 6.691479 37 1 0 0.582266 4.666550 9.388495 38 1 0 -0.020168 5.496245 11.383348 39 1 0 -0.653054 6.447144 13.551580 40 1 0 1.174236 10.179864 12.455435 41 1 0 1.809316 9.212656 10.267289 42 1 0 5.280289 8.254827 4.811580 43 1 0 5.595731 6.520340 5.014528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247385 0.000000 3 F 5.950571 5.293276 0.000000 4 O 2.846067 4.922595 4.201677 0.000000 5 H 3.744782 5.124821 4.314025 0.981536 0.000000 6 N 7.596910 7.037195 4.063056 4.797315 4.075988 7 N 5.585770 6.051439 4.041791 2.740047 1.910656 8 N 5.634251 6.201786 2.977965 2.939035 2.486093 9 N 2.562884 5.663092 5.321956 4.204302 5.168041 10 N 9.352027 11.780491 12.249611 11.749685 12.726871 11 C 6.837603 6.565029 4.514176 4.002463 3.133089 12 C 6.900883 6.791355 3.015700 4.232018 3.728678 13 C 4.671385 6.139099 2.757638 2.414657 2.476507 14 C 3.356273 4.910663 2.958926 1.378993 1.913771 15 C 3.720291 3.691836 2.415025 2.486084 2.958668 16 C 3.618248 2.337410 3.603360 2.806542 3.189261 17 C 4.740708 1.344727 3.989575 4.124551 4.394941 18 C 5.671274 2.401736 3.558686 5.043153 5.339706 19 C 5.857631 3.584091 2.339673 4.857876 5.125910 20 C 5.130290 4.058216 1.353579 3.790963 4.065553 21 C 2.869447 4.874424 3.235717 2.400566 3.214488 22 C 1.743775 5.046774 4.660591 2.909091 3.875558 23 C 1.714918 6.075698 7.056431 4.514722 5.441733 24 C 2.543142 6.207532 6.646805 4.946526 5.920812 25 C 3.989152 7.223965 7.692421 6.401188 7.377828 26 C 4.705541 8.068665 9.026056 7.372909 8.336076 27 C 6.079412 9.154463 10.065494 8.703585 9.673204 28 C 6.767391 9.480020 9.953764 9.170878 10.148394 29 C 6.299387 8.779721 8.768244 8.418940 9.386909 30 C 4.984032 7.641987 7.559425 7.035262 8.002705 31 C 8.196896 10.736406 11.208102 10.596929 11.574306 32 H 7.352847 6.856078 5.488650 4.584288 3.633525 33 H 7.406207 7.250842 2.738276 4.923475 4.573664 34 H 3.017359 2.587180 4.483218 2.439516 2.839287 35 H 6.323058 2.660055 4.490078 6.026402 6.367182 36 H 3.733776 5.620000 3.024853 3.327087 4.060273 37 H 2.444601 6.691147 8.093844 5.282597 6.154544 38 H 4.431343 8.051772 9.365337 7.234480 8.165535 39 H 6.775221 9.895583 11.078293 9.497940 10.455054 40 H 7.123133 9.273276 8.908342 9.031096 9.981143 41 H 4.918690 7.251171 6.637994 6.581679 7.521717 42 H 5.267091 6.498049 2.223414 3.351841 3.512702 43 H 4.666210 6.966105 3.798116 2.600935 2.689868 6 7 8 9 10 6 N 0.000000 7 N 2.247625 0.000000 8 N 2.184373 1.354963 0.000000 9 N 8.196975 6.630527 6.149423 0.000000 10 N 15.697752 14.237296 13.665033 7.611648 0.000000 11 C 1.353811 1.319021 2.091560 7.830406 15.431172 12 C 1.321375 2.197952 1.339523 7.200139 14.601892 13 C 3.608934 2.433163 1.453653 4.892632 12.324452 14 C 4.482944 2.890152 2.442407 3.774791 11.368251 15 C 4.963107 3.794820 3.314399 3.603830 10.970965 16 C 5.585169 4.287925 4.230616 4.023884 11.127330 17 C 6.164049 5.232478 5.153684 4.839391 11.391207 18 C 6.426413 5.895163 5.519274 5.128469 11.276410 19 C 5.684354 5.397445 4.753077 5.074358 11.464016 20 C 4.800595 4.314625 3.552991 4.521311 11.461525 21 C 5.792087 4.352768 3.768319 2.409322 9.945652 22 C 7.090086 5.402129 5.044517 1.299128 8.870246 23 C 9.187102 7.247745 7.169210 2.303237 7.766079 24 C 9.309490 7.570455 7.251737 1.377658 6.860237 25 C 10.640404 8.983655 8.579180 2.458655 5.385793 26 C 11.816708 10.045132 9.752115 3.743105 4.826395 27 C 13.051541 11.345165 10.983938 4.878504 3.505852 28 C 13.231929 11.694481 11.182850 5.072195 2.591202 29 C 12.201486 10.805773 10.184548 4.220035 3.506199 30 C 10.874443 9.433801 8.845818 2.835885 4.827369 31 C 14.590851 13.099027 12.550754 6.472153 1.157551 32 H 2.150588 2.099971 3.132932 8.588610 16.195460 33 H 2.149295 3.226961 2.128887 7.344851 14.519886 34 H 5.902039 4.280402 4.497521 4.099910 11.200773 35 H 7.457543 6.976443 6.602695 5.590237 11.060183 36 H 6.045288 4.895822 4.043636 2.567102 9.705135 37 H 10.040476 8.017814 8.055610 3.346322 7.734309 38 H 11.856841 9.961000 9.809789 4.102923 5.626907 39 H 13.959492 12.182798 11.890765 5.843224 3.488456 40 H 12.520484 11.278857 10.552378 4.848615 3.489083 41 H 10.099605 8.806545 8.111327 2.457606 5.643965 42 H 3.934612 3.309161 2.068817 4.954336 12.123799 43 H 4.151407 2.777916 2.083245 5.080573 12.382462 11 12 13 14 15 11 C 0.000000 12 C 2.092965 0.000000 13 C 3.481901 2.538577 0.000000 14 C 4.070629 3.611747 1.516226 0.000000 15 C 4.718946 4.143139 2.696323 1.568576 0.000000 16 C 5.113874 5.055839 3.897894 2.589580 1.478057 17 C 5.829725 5.736411 4.983485 3.819728 2.449151 18 C 6.391336 5.867547 5.300459 4.368431 2.816404 19 C 5.870537 4.958573 4.503422 3.885712 2.438492 20 C 4.940398 3.920311 3.176344 2.672742 1.468462 21 C 5.499497 4.799276 2.594250 1.467134 1.580685 22 C 6.622625 6.176435 3.871238 2.616972 2.687408 23 C 8.503033 8.397469 6.064654 4.789262 4.902429 24 C 8.808478 8.382241 6.024942 4.833157 4.740453 25 C 10.210777 9.654585 7.301891 6.185028 5.972153 26 C 11.291959 10.881905 8.499857 7.339115 7.180829 27 C 12.584549 12.072165 9.697903 8.585054 8.354306 28 C 12.902352 12.174931 9.859982 8.844102 8.506827 29 C 11.976931 11.099492 8.855921 7.920883 7.521909 30 C 10.613052 9.796466 7.529181 6.552887 6.196861 31 C 14.298734 13.510189 11.216480 10.236523 9.862123 32 H 1.080593 3.137299 4.464531 4.891822 5.498646 33 H 3.151066 1.079891 2.879850 4.054434 4.430755 34 H 5.194873 5.483651 4.174836 2.766670 2.218290 35 H 7.446371 6.914272 6.345666 5.379072 3.814325 36 H 5.972240 4.901461 2.750776 2.174623 2.208867 37 H 9.268480 9.315070 7.002000 5.728390 5.882216 38 H 11.217529 11.003294 8.618957 7.403975 7.349609 39 H 13.432286 13.013421 10.621861 9.481973 9.286504 40 H 12.407081 11.372822 9.224624 8.393359 7.923447 41 H 9.941801 8.980590 6.798381 5.919353 5.501985 42 H 4.148834 2.668393 1.085105 2.174892 2.908680 43 H 3.892925 3.180833 1.092692 2.116963 3.558530 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411818 1.445842 0.000000 19 C 2.773753 2.379316 1.349371 0.000000 20 C 2.436688 2.723631 2.344896 1.333776 0.000000 21 C 2.638963 3.743666 4.085083 3.663989 2.647573 22 C 3.118351 4.180343 4.713451 4.635772 3.879571 23 C 4.785147 5.671930 6.422226 6.699488 6.157331 24 C 4.861405 5.630948 6.082657 6.238232 5.773494 25 C 6.106335 6.702123 6.968475 7.142466 6.827050 26 C 7.153992 7.721820 8.098106 8.396896 8.116969 27 C 8.358820 8.825362 9.069214 9.362438 9.173149 28 C 8.656782 9.038414 9.060455 9.245842 9.128938 29 C 7.821309 8.191578 8.072213 8.128671 8.009819 30 C 6.520054 6.991420 6.968524 7.001545 6.780959 31 C 10.016120 10.326023 10.264758 10.451891 10.404381 32 H 5.660975 6.307476 6.994230 6.625531 5.796303 33 H 5.512576 6.100775 5.982970 4.896539 3.913151 34 H 1.081343 2.108065 3.394758 3.854938 3.427212 35 H 3.307872 2.181328 1.088689 2.160309 3.324047 36 H 3.477683 4.397792 4.405353 3.727366 2.718169 37 H 5.621129 6.457773 7.295163 7.673589 7.170871 38 H 7.189247 7.817633 8.375294 8.755243 8.425184 39 H 9.205867 9.664589 9.979132 10.339739 10.159876 40 H 8.325308 8.617438 8.321442 8.282696 8.230396 41 H 5.994660 6.455386 6.289578 6.172959 5.935921 42 H 4.305078 5.236799 5.258993 4.253072 2.952696 43 H 4.680160 5.869698 6.284218 5.536267 4.206447 21 22 23 24 25 21 C 0.000000 22 C 1.477289 0.000000 23 C 3.890023 2.424735 0.000000 24 C 3.615452 2.219621 1.365251 0.000000 25 C 4.864345 3.588339 2.539009 1.474582 0.000000 26 C 6.102828 4.727142 3.023495 2.507542 1.399453 27 C 7.283234 5.975509 4.405874 3.776818 2.419857 28 C 7.447422 6.306962 5.211245 4.269053 2.794592 29 C 6.478718 5.512738 4.953626 3.762289 2.420086 30 C 5.120211 4.128694 3.772900 2.484468 1.398643 31 C 8.823017 7.722868 6.621278 5.702692 4.228243 32 H 6.330677 7.342092 9.051087 9.478524 10.911235 33 H 5.009846 6.457803 8.786507 8.608513 9.785215 34 H 2.951670 3.071886 4.320815 4.695144 6.029542 35 H 4.933420 5.378277 6.852765 6.430547 7.137437 36 H 1.084753 2.125713 4.475421 3.908141 4.940199 37 H 4.931670 3.482973 1.079536 2.208883 2.944556 38 H 6.306957 4.852608 2.723966 2.737089 2.160599 39 H 8.228569 6.869423 5.064081 4.650098 3.401976 40 H 6.932272 6.144321 5.894663 4.629264 3.402395 41 H 4.458213 3.726391 4.039277 2.674028 2.143598 42 H 2.759882 4.148376 6.474923 6.206957 7.351533 43 H 3.058635 4.074525 6.036354 6.089044 7.363320 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406270 1.398525 0.000000 29 C 2.783601 2.421196 1.397481 0.000000 30 C 2.409089 2.783358 2.406082 1.384275 0.000000 31 C 3.716863 2.452440 1.433651 2.452477 3.717527 32 H 11.925836 13.247270 13.643022 12.775540 11.401194 33 H 11.073376 12.193695 12.174143 11.022394 9.774674 34 H 6.934809 8.211637 8.680122 7.984398 6.664405 35 H 8.202404 9.060842 8.985080 8.029039 7.051283 36 H 6.271057 7.330211 7.305348 6.206257 4.917061 37 H 2.911552 4.247115 5.289001 5.314851 4.316065 38 H 1.083640 2.128510 3.381964 3.867165 3.397580 39 H 2.144349 1.083710 2.155336 3.403045 3.867064 40 H 3.867441 3.403168 2.154239 1.083845 2.145695 41 H 3.387089 3.865825 3.390263 2.143681 1.082515 42 H 8.631946 9.740433 9.747923 8.641245 7.375129 43 H 8.489294 9.695456 9.919573 8.982893 7.668800 31 32 33 34 35 31 C 0.000000 32 H 15.053591 0.000000 33 H 13.460885 4.166537 0.000000 34 H 10.070289 5.609295 6.085710 0.000000 35 H 10.103723 8.015030 6.975337 4.187846 0.000000 36 H 8.619425 6.899880 4.880945 3.960665 5.188589 37 H 6.628237 9.737446 9.759205 5.031244 7.670531 38 H 4.579052 11.772814 11.295082 6.810463 8.530104 39 H 2.673686 14.052152 13.175970 8.979070 9.945643 40 H 2.673791 13.254191 11.195323 8.607672 8.222799 41 H 4.593414 10.782151 8.884419 6.285726 6.422190 42 H 11.050510 5.198779 2.576552 4.790022 6.250683 43 H 11.275157 4.796686 3.545981 4.768515 7.314921 36 37 38 39 40 36 H 0.000000 37 H 5.545828 0.000000 38 H 6.634325 2.242935 0.000000 39 H 8.333720 4.693379 2.450711 0.000000 40 H 6.514892 6.336654 4.950986 4.298107 0.000000 41 H 4.098488 4.790095 4.290024 4.949534 2.475237 42 H 2.494929 7.476317 8.882160 10.717270 8.887854 43 H 3.195394 6.906733 8.552717 10.579884 9.397278 41 42 43 41 H 0.000000 42 H 6.536807 0.000000 43 H 7.012632 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202908 0.0637697 0.0616453 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4781193672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000887 -0.000705 0.000466 Rot= 1.000000 0.000015 -0.000006 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1920 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1154 225. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980361 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004674 0.000005211 -0.000002237 2 9 -0.000000300 0.000002697 -0.000001392 3 9 -0.000002397 0.000000507 0.000001447 4 8 -0.000001835 0.000002665 0.000013171 5 1 0.000000758 -0.000000020 -0.000008316 6 7 -0.000004901 -0.000008049 0.000009925 7 7 0.000001876 -0.000001768 -0.000001414 8 7 -0.000001882 -0.000001082 0.000003178 9 7 -0.000000987 -0.000001676 -0.000003808 10 7 0.000002425 -0.000009080 -0.000016444 11 6 0.000002096 0.000005549 -0.000011599 12 6 0.000006468 0.000002611 0.000000389 13 6 0.000001699 -0.000001223 0.000004599 14 6 0.000003888 -0.000005578 -0.000006799 15 6 -0.000002795 0.000003444 0.000016231 16 6 0.000000345 -0.000006177 -0.000001584 17 6 0.000003944 0.000005815 0.000000977 18 6 0.000000556 0.000004825 -0.000002418 19 6 -0.000003262 -0.000014122 0.000004574 20 6 0.000008677 0.000013038 -0.000006576 21 6 -0.000004075 0.000000909 -0.000009356 22 6 -0.000004508 0.000000387 0.000001723 23 6 -0.000004468 -0.000002220 0.000004496 24 6 -0.000000012 -0.000001060 -0.000002221 25 6 -0.000001525 -0.000002507 -0.000000082 26 6 -0.000003358 0.000000926 0.000004822 27 6 0.000001292 -0.000003659 -0.000008337 28 6 -0.000001590 0.000000583 -0.000000142 29 6 -0.000000815 -0.000006197 -0.000003245 30 6 0.000001535 0.000006012 0.000002620 31 6 -0.000002359 0.000010390 0.000017952 32 1 0.000000048 -0.000000142 -0.000000147 33 1 0.000001759 -0.000000385 -0.000001739 34 1 -0.000000609 0.000002054 0.000001163 35 1 0.000001545 0.000002470 -0.000000117 36 1 0.000003305 -0.000002527 0.000000249 37 1 -0.000001872 -0.000000234 -0.000000145 38 1 -0.000001968 -0.000000866 -0.000001709 39 1 -0.000002315 -0.000000724 0.000000290 40 1 0.000000539 0.000001144 0.000000754 41 1 -0.000000219 -0.000000806 0.000000716 42 1 0.000000854 -0.000000902 0.000000020 43 1 -0.000000234 -0.000000235 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017952 RMS 0.000004882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018558 RMS 0.000002682 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= -9.44D-09 DEPred=-6.99D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00051 0.00192 0.00343 0.01010 0.01056 Eigenvalues --- 0.01292 0.01461 0.01527 0.01720 0.01804 Eigenvalues --- 0.01853 0.01886 0.01958 0.02094 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02320 0.02400 Eigenvalues --- 0.02439 0.02470 0.02521 0.02539 0.02612 Eigenvalues --- 0.03066 0.03532 0.04019 0.04725 0.05285 Eigenvalues --- 0.05462 0.05578 0.05817 0.06521 0.06792 Eigenvalues --- 0.08617 0.08902 0.09208 0.10369 0.12300 Eigenvalues --- 0.13107 0.15156 0.15858 0.15980 0.15990 Eigenvalues --- 0.16000 0.16001 0.16009 0.16017 0.16127 Eigenvalues --- 0.16759 0.17831 0.18047 0.20368 0.21252 Eigenvalues --- 0.22038 0.22784 0.22884 0.22986 0.23608 Eigenvalues --- 0.23968 0.24119 0.24364 0.24780 0.24998 Eigenvalues --- 0.25045 0.25629 0.25927 0.26117 0.28308 Eigenvalues --- 0.29329 0.30173 0.31144 0.31863 0.33250 Eigenvalues --- 0.33423 0.33761 0.34582 0.35007 0.35171 Eigenvalues --- 0.35279 0.35316 0.35336 0.35428 0.35475 Eigenvalues --- 0.35489 0.35591 0.35712 0.35823 0.35966 Eigenvalues --- 0.36044 0.36308 0.36541 0.40380 0.42197 Eigenvalues --- 0.42752 0.43491 0.45302 0.46029 0.46656 Eigenvalues --- 0.46939 0.47885 0.48290 0.49544 0.49846 Eigenvalues --- 0.49996 0.51446 0.51682 0.52728 0.54556 Eigenvalues --- 0.55748 0.56314 0.58519 0.60701 0.63765 Eigenvalues --- 0.65136 0.72903 1.37562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.35829420D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71190 -0.71190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046556 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29526 -0.00000 0.00000 -0.00001 -0.00001 3.29525 R2 3.24073 0.00000 -0.00000 0.00000 0.00000 3.24073 R3 2.54117 0.00000 0.00001 -0.00000 0.00001 2.54117 R4 2.55789 -0.00000 -0.00001 0.00000 -0.00001 2.55788 R5 1.85483 0.00001 -0.00000 0.00001 0.00001 1.85484 R6 2.60592 -0.00000 0.00002 -0.00001 0.00001 2.60593 R7 2.55833 -0.00001 0.00001 -0.00001 -0.00001 2.55833 R8 2.49704 -0.00000 0.00001 -0.00000 0.00001 2.49704 R9 2.56051 0.00001 -0.00001 0.00001 -0.00000 2.56051 R10 2.49259 0.00000 -0.00000 0.00001 0.00000 2.49259 R11 2.53133 0.00000 -0.00001 0.00001 -0.00001 2.53132 R12 2.74701 0.00000 0.00001 0.00000 0.00001 2.74701 R13 2.45500 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18745 -0.00002 -0.00002 -0.00000 -0.00002 2.18743 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00001 0.00000 -0.00001 2.86524 R19 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R20 2.06489 -0.00000 0.00001 -0.00000 0.00000 2.06489 R21 2.96418 0.00001 -0.00005 0.00004 -0.00001 2.96417 R22 2.77248 -0.00000 0.00001 -0.00001 0.00001 2.77249 R23 2.79312 0.00000 0.00001 -0.00000 0.00001 2.79313 R24 2.77499 0.00001 0.00003 -0.00000 0.00003 2.77502 R25 2.98706 -0.00001 0.00001 -0.00003 -0.00002 2.98704 R26 2.54035 0.00000 -0.00001 0.00001 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73224 -0.00000 0.00001 -0.00001 -0.00001 2.73224 R29 2.54994 -0.00001 -0.00001 0.00000 -0.00001 2.54993 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52047 -0.00000 -0.00001 0.00000 -0.00001 2.52046 R32 2.79167 0.00000 -0.00001 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64305 0.00000 -0.00001 0.00001 -0.00000 2.64305 R39 2.61408 -0.00001 0.00001 -0.00001 -0.00000 2.61408 R40 2.04778 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64283 0.00000 -0.00001 0.00000 -0.00000 2.64283 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00001 2.70921 R45 2.61590 -0.00000 0.00001 -0.00001 0.00000 2.61590 R46 2.04817 0.00000 -0.00000 0.00000 0.00000 2.04817 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55368 0.00000 -0.00000 0.00000 -0.00000 1.55368 A2 1.86983 -0.00000 -0.00001 0.00001 -0.00000 1.86982 A3 1.79678 0.00001 -0.00001 0.00002 0.00000 1.79679 A4 1.79620 0.00000 -0.00000 0.00001 0.00001 1.79620 A5 1.90793 -0.00000 0.00001 -0.00001 -0.00000 1.90793 A6 2.09486 0.00001 0.00002 0.00000 0.00002 2.09488 A7 2.28027 -0.00000 -0.00002 0.00000 -0.00002 2.28025 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99784 -0.00000 0.00001 -0.00002 -0.00001 1.99783 A10 2.15945 0.00000 -0.00002 0.00001 -0.00001 2.15944 A11 2.12590 0.00000 0.00001 0.00000 0.00001 2.12591 A12 1.92599 -0.00000 0.00001 -0.00001 -0.00000 1.92599 A13 2.21208 -0.00000 -0.00001 -0.00000 -0.00002 2.21207 A14 2.14511 0.00000 0.00001 0.00001 0.00002 2.14512 A15 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A16 1.88982 -0.00000 -0.00001 0.00000 -0.00001 1.88981 A17 1.90193 -0.00000 -0.00000 0.00000 0.00000 1.90193 A18 1.96170 -0.00000 -0.00001 0.00001 -0.00000 1.96170 A19 1.87377 -0.00000 0.00002 -0.00002 0.00001 1.87378 A20 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A21 1.97120 -0.00000 -0.00001 -0.00000 -0.00001 1.97119 A22 2.00465 -0.00000 -0.00000 0.00000 0.00000 2.00465 A23 2.00674 -0.00000 -0.00001 -0.00001 -0.00002 2.00672 A24 2.12686 0.00001 0.00001 0.00001 0.00002 2.12689 A25 2.10852 0.00000 0.00000 0.00001 0.00001 2.10853 A26 2.03135 -0.00000 0.00002 -0.00003 -0.00000 2.03135 A27 2.15134 0.00000 0.00000 -0.00002 -0.00001 2.15133 A28 1.94739 -0.00000 -0.00001 0.00001 -0.00000 1.94739 A29 2.08075 -0.00000 0.00000 0.00000 0.00000 2.08075 A30 2.10275 0.00000 -0.00001 0.00002 0.00001 2.10276 A31 2.10011 -0.00000 0.00001 -0.00000 0.00000 2.10011 A32 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A33 2.09991 0.00000 -0.00000 -0.00000 -0.00001 2.09991 A34 2.10733 0.00000 -0.00001 -0.00000 -0.00001 2.10733 A35 2.07236 -0.00000 0.00001 -0.00001 0.00001 2.07237 A36 2.08718 0.00000 -0.00001 0.00001 0.00000 2.08718 A37 2.03584 -0.00000 -0.00002 0.00001 -0.00002 2.03582 A38 2.06112 0.00000 0.00003 -0.00000 0.00002 2.06114 A39 2.17159 0.00000 -0.00001 -0.00000 -0.00001 2.17158 A40 2.12646 0.00001 0.00004 0.00000 0.00004 2.12650 A41 2.05308 0.00001 0.00001 -0.00001 0.00001 2.05309 A42 2.11290 0.00000 0.00002 -0.00000 0.00002 2.11292 A43 2.10988 -0.00001 -0.00003 0.00001 -0.00003 2.10986 A44 2.18939 -0.00000 0.00001 -0.00001 -0.00000 2.18939 A45 2.02615 0.00000 -0.00000 -0.00001 -0.00001 2.02614 A46 2.14614 -0.00001 0.00001 -0.00001 -0.00000 2.14614 A47 1.92948 0.00000 -0.00001 0.00001 -0.00001 1.92948 A48 1.94100 0.00000 0.00000 0.00001 0.00001 1.94101 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98897 A50 2.19486 -0.00000 0.00001 -0.00001 -0.00001 2.19486 A51 2.09907 0.00000 -0.00001 0.00001 0.00000 2.09908 A52 1.93380 -0.00000 0.00001 -0.00001 0.00000 1.93380 A53 2.10015 0.00000 -0.00001 0.00001 -0.00001 2.10014 A54 2.24922 0.00000 0.00001 0.00000 0.00001 2.24922 A55 1.99347 0.00000 -0.00001 0.00000 -0.00000 1.99347 A56 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21196 -0.00000 0.00001 -0.00000 0.00000 2.21196 A58 2.12013 -0.00000 0.00000 -0.00000 0.00000 2.12013 A59 2.08869 0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07436 0.00000 -0.00000 0.00000 -0.00000 2.07436 A61 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10872 A62 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A63 2.07285 0.00000 -0.00000 0.00000 0.00000 2.07285 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09409 -0.00000 -0.00001 -0.00000 -0.00001 2.09408 A68 2.09389 0.00000 0.00001 0.00000 0.00001 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09009 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09379 -0.00000 -0.00000 -0.00000 -0.00001 2.09379 A72 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09779 0.00000 -0.00000 0.00000 0.00000 2.09780 A76 3.14164 -0.00000 -0.00002 -0.00002 -0.00005 3.14159 A77 3.14185 -0.00000 0.00003 -0.00008 -0.00005 3.14179 D1 0.00911 0.00000 -0.00001 0.00001 -0.00000 0.00911 D2 3.12501 0.00000 0.00000 -0.00001 -0.00000 3.12501 D3 -0.00775 -0.00000 0.00002 -0.00000 0.00002 -0.00773 D4 3.14011 -0.00000 0.00009 -0.00000 0.00009 3.14019 D5 -0.81310 -0.00000 -0.00013 -0.00002 -0.00015 -0.81326 D6 1.73289 0.00000 -0.00012 0.00000 -0.00012 1.73277 D7 2.95389 -0.00000 -0.00011 -0.00002 -0.00013 2.95376 D8 -0.00818 -0.00000 0.00000 0.00001 0.00001 -0.00817 D9 3.13400 0.00000 0.00001 -0.00000 0.00000 3.13401 D10 0.00767 -0.00000 -0.00002 -0.00000 -0.00002 0.00765 D11 -3.13209 0.00000 0.00002 -0.00000 0.00002 -3.13207 D12 -0.00010 -0.00000 -0.00002 0.00001 -0.00001 -0.00011 D13 3.12639 -0.00000 0.00006 -0.00002 0.00005 3.12644 D14 0.00523 0.00000 0.00001 -0.00001 0.00000 0.00524 D15 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D16 -0.00504 0.00000 0.00003 -0.00000 0.00002 -0.00502 D17 3.13480 0.00000 -0.00001 -0.00000 -0.00001 3.13479 D18 -3.12940 0.00000 -0.00007 0.00002 -0.00005 -3.12944 D19 0.01045 -0.00000 -0.00011 0.00003 -0.00008 0.01036 D20 -0.87107 0.00000 0.00011 0.00004 0.00016 -0.87092 D21 -3.02799 -0.00000 0.00014 0.00003 0.00016 -3.02783 D22 1.18513 0.00000 0.00015 0.00002 0.00017 1.18530 D23 2.25173 0.00000 0.00022 0.00001 0.00023 2.25196 D24 0.09481 0.00000 0.00024 -0.00000 0.00024 0.09505 D25 -1.97525 0.00000 0.00025 -0.00001 0.00024 -1.97501 D26 -0.00779 -0.00000 0.00000 -0.00002 -0.00001 -0.00780 D27 -3.12525 0.00000 -0.00001 0.00000 -0.00001 -3.12526 D28 0.00161 0.00000 0.00001 0.00002 0.00003 0.00164 D29 -3.14062 0.00000 -0.00003 0.00001 -0.00002 -3.14064 D30 1.15054 0.00000 0.00003 0.00001 0.00004 1.15058 D31 -1.34839 -0.00000 0.00002 -0.00001 0.00001 -1.34838 D32 -2.65708 -0.00000 -0.00000 0.00001 0.00001 -2.65707 D33 -3.01775 0.00000 0.00000 0.00002 0.00003 -3.01773 D34 0.76650 -0.00000 -0.00000 -0.00000 -0.00000 0.76650 D35 -0.54218 0.00000 -0.00002 0.00002 -0.00000 -0.54219 D36 -0.92282 0.00000 0.00001 0.00002 0.00003 -0.92279 D37 2.86143 -0.00000 0.00001 -0.00000 0.00000 2.86143 D38 1.55275 -0.00000 -0.00002 0.00002 -0.00000 1.55275 D39 -0.03781 -0.00000 -0.00000 -0.00003 -0.00003 -0.03784 D40 -2.56378 -0.00000 -0.00002 0.00002 -0.00000 -2.56378 D41 2.44990 0.00000 0.00000 -0.00001 -0.00000 2.44989 D42 -0.07607 0.00000 -0.00002 0.00004 0.00003 -0.07605 D43 0.10082 0.00000 -0.00001 -0.00000 -0.00001 0.10080 D44 2.67451 -0.00000 0.00002 -0.00003 -0.00001 2.67450 D45 -2.36218 0.00000 0.00002 0.00000 0.00002 -2.36216 D46 0.21151 0.00000 0.00005 -0.00002 0.00002 0.21153 D47 -2.85115 -0.00000 -0.00008 0.00010 0.00003 -2.85112 D48 0.30486 -0.00000 -0.00008 0.00012 0.00004 0.30490 D49 -0.25552 -0.00000 -0.00006 0.00005 -0.00000 -0.25552 D50 2.90048 0.00000 -0.00006 0.00007 0.00001 2.90049 D51 2.32398 0.00000 -0.00010 0.00012 0.00002 2.32400 D52 -0.80320 0.00000 -0.00010 0.00013 0.00003 -0.80317 D53 0.02730 -0.00000 0.00009 -0.00011 -0.00002 0.02729 D54 3.04054 -0.00000 0.00008 -0.00012 -0.00004 3.04050 D55 -2.52438 -0.00000 0.00007 -0.00005 0.00001 -2.52437 D56 0.48885 -0.00000 0.00005 -0.00006 -0.00001 0.48884 D57 1.18732 0.00000 0.00010 -0.00011 -0.00001 1.18731 D58 -2.08263 -0.00000 0.00009 -0.00012 -0.00003 -2.08266 D59 -0.21593 -0.00000 0.00003 -0.00003 -0.00000 -0.21593 D60 -2.56729 -0.00000 0.00003 -0.00004 -0.00001 -2.56731 D61 2.31297 0.00000 -0.00002 0.00003 0.00002 2.31299 D62 -0.03839 -0.00000 -0.00002 0.00002 0.00001 -0.03838 D63 3.13289 -0.00000 0.00001 -0.00000 0.00001 3.13290 D64 -0.20422 -0.00000 0.00001 -0.00001 -0.00001 -0.20422 D65 -0.02325 -0.00000 0.00002 -0.00002 -0.00000 -0.02325 D66 2.92282 -0.00000 0.00001 -0.00003 -0.00002 2.92281 D67 -2.85012 -0.00000 0.00004 -0.00004 -0.00000 -2.85012 D68 0.46625 0.00000 0.00007 -0.00003 0.00004 0.46630 D69 0.48308 -0.00000 0.00004 -0.00003 0.00001 0.48309 D70 -2.48374 0.00000 0.00008 -0.00002 0.00006 -2.48368 D71 -0.25607 0.00000 -0.00005 0.00003 -0.00002 -0.25609 D72 2.69847 0.00000 -0.00008 0.00002 -0.00006 2.69841 D73 2.76939 -0.00000 -0.00002 0.00001 -0.00001 2.76938 D74 -0.23943 -0.00000 -0.00000 0.00002 0.00002 -0.23941 D75 -0.09001 0.00000 -0.00000 0.00013 0.00012 -0.08988 D76 3.02441 0.00000 0.00002 0.00011 0.00012 3.02453 D77 1.24938 0.00000 -0.00003 0.00015 0.00012 1.24950 D78 -1.91940 0.00000 -0.00001 0.00013 0.00012 -1.91927 D79 -2.68690 0.00000 -0.00003 0.00016 0.00013 -2.68678 D80 0.42751 0.00000 -0.00001 0.00013 0.00012 0.42764 D81 0.00527 0.00000 -0.00002 -0.00001 -0.00003 0.00524 D82 -3.13563 0.00000 0.00002 0.00000 0.00003 -3.13560 D83 3.13992 -0.00000 -0.00010 -0.00000 -0.00011 3.13982 D84 -0.00098 -0.00000 -0.00005 0.00000 -0.00005 -0.00103 D85 3.14077 -0.00000 -0.00081 -0.00003 -0.00084 3.13992 D86 -0.00083 -0.00000 -0.00081 -0.00003 -0.00085 -0.00168 D87 -0.00155 -0.00000 -0.00086 -0.00004 -0.00090 -0.00245 D88 3.14004 -0.00000 -0.00086 -0.00004 -0.00091 3.13913 D89 -3.14148 -0.00000 -0.00005 -0.00000 -0.00005 -3.14154 D90 0.00025 -0.00000 -0.00010 -0.00001 -0.00011 0.00014 D91 0.00011 -0.00000 -0.00005 -0.00000 -0.00005 0.00006 D92 -3.14134 -0.00000 -0.00010 -0.00000 -0.00010 -3.14144 D93 -3.14146 0.00000 0.00004 0.00000 0.00004 -3.14141 D94 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D95 0.00013 0.00000 0.00004 0.00000 0.00004 0.00017 D96 -3.14155 0.00000 0.00004 -0.00000 0.00003 -3.14152 D97 -0.00023 0.00000 0.00003 -0.00000 0.00002 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14122 0.00000 0.00008 0.00000 0.00008 3.14130 D100 -0.00025 0.00000 0.00005 0.00000 0.00005 -0.00020 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 3.14157 0.00000 0.00004 0.00000 0.00004 -3.14157 D104 0.00017 0.00000 0.00002 0.00001 0.00003 0.00020 D105 0.00014 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 D106 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D107 3.14154 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D108 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14147 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D112 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002557 0.000006 NO RMS Displacement 0.000466 0.000004 NO Predicted change in Energy=-3.970254D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735333 5.275088 7.320547 2 9 0 -1.122905 7.877024 3.771347 3 9 0 3.835735 9.718946 3.966442 4 8 0 3.139350 5.676823 4.877762 5 1 0 3.375707 5.429536 3.957760 6 7 0 5.315477 7.409233 0.969027 7 7 0 4.492782 6.003448 2.517811 8 7 0 4.996036 7.113604 3.109598 9 7 0 2.017652 7.547202 8.472137 10 7 0 -0.450309 9.375415 15.436617 11 6 0 4.704689 6.230891 1.235944 12 6 0 5.476749 7.937704 2.169340 13 6 0 4.934573 7.259010 4.554658 14 6 0 3.531234 6.986369 5.059860 15 6 0 2.381271 8.044114 4.921360 16 6 0 1.045420 7.519645 4.567663 17 6 0 0.092091 8.346849 4.105039 18 6 0 0.284643 9.777200 4.191473 19 6 0 1.560022 10.217768 4.181788 20 6 0 2.590089 9.395393 4.385766 21 6 0 3.040927 7.614120 6.291939 22 6 0 2.291845 6.927101 7.363975 23 6 0 1.091926 5.481380 8.896753 24 6 0 1.334167 6.743347 9.357914 25 6 0 0.942883 7.293577 10.668841 26 6 0 0.245820 6.522872 11.606169 27 6 0 -0.114617 7.052839 12.832043 28 6 0 0.220125 8.374772 13.142381 29 6 0 0.916181 9.155005 12.215184 30 6 0 1.271475 8.614241 10.991436 31 6 0 -0.150903 8.928439 14.411694 32 1 0 4.408592 5.522748 0.475323 33 1 0 5.924544 8.892981 2.399755 34 1 0 0.838165 6.466304 4.697365 35 1 0 -0.579027 10.397618 4.424708 36 1 0 3.648211 8.419297 6.691426 37 1 0 0.582870 4.666381 9.388727 38 1 0 -0.021521 5.496775 11.382712 39 1 0 -0.654406 6.447669 13.550950 40 1 0 1.175461 10.179463 12.455976 41 1 0 1.810595 9.212243 10.267845 42 1 0 5.280231 8.255011 4.811484 43 1 0 5.595816 6.520550 5.014457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247515 0.000000 3 F 5.950596 5.293284 0.000000 4 O 2.846025 4.922586 4.201692 0.000000 5 H 3.744732 5.124691 4.314017 0.981539 0.000000 6 N 7.596961 7.037371 4.063115 4.797393 4.076081 7 N 5.585724 6.051246 4.041679 2.740042 1.910676 8 N 5.634218 6.201787 2.977967 2.939051 2.486147 9 N 2.562883 5.662977 5.321953 4.204290 5.168019 10 N 9.352022 11.780326 12.249617 11.749666 12.726843 11 C 6.837619 6.564974 4.514114 4.002514 3.133153 12 C 6.900917 6.791578 3.015845 4.232087 3.728770 13 C 4.671320 6.139101 2.757667 2.414651 2.476555 14 C 3.356256 4.910656 2.958929 1.379001 1.913777 15 C 3.720328 3.691842 2.415036 2.486091 2.958622 16 C 3.618341 2.337407 3.603366 2.806545 3.189165 17 C 4.740829 1.344731 3.989578 4.124552 4.394831 18 C 5.671386 2.401741 3.558692 5.043157 5.339614 19 C 5.857699 3.584082 2.339673 4.857864 5.125824 20 C 5.130347 4.058235 1.353571 3.790977 4.065514 21 C 2.869439 4.874422 3.235730 2.400563 3.214479 22 C 1.743772 5.046766 4.660604 2.909075 3.875533 23 C 1.714921 6.075720 7.056445 4.514691 5.441690 24 C 2.543144 6.207427 6.646804 4.946506 5.920781 25 C 3.989154 7.223802 7.692410 6.401169 7.377797 26 C 4.705547 8.067934 9.025952 7.372908 8.336050 27 C 6.079416 9.153804 10.065401 8.703580 9.673178 28 C 6.767396 9.479861 9.953758 9.170864 10.148368 29 C 6.299384 8.780062 8.768328 8.418907 9.386876 30 C 4.984028 7.642396 7.559520 7.035225 8.002670 31 C 8.196903 10.736258 11.208099 10.596916 11.574283 32 H 7.352873 6.855935 5.488547 4.584340 3.633580 33 H 7.406270 7.251205 2.738585 4.923566 4.573773 34 H 3.017448 2.587168 4.483230 2.439523 2.839194 35 H 6.323168 2.660089 4.490070 6.026399 6.367087 36 H 3.733757 5.620006 3.024863 3.327083 4.060278 37 H 2.444599 6.691252 8.093869 5.282555 6.154490 38 H 4.431350 8.050559 9.365160 7.234494 8.165512 39 H 6.775229 9.894603 11.078151 9.497947 10.455033 40 H 7.123130 9.273968 8.908497 9.031055 9.981110 41 H 4.918681 7.252084 6.638194 6.581625 7.521677 42 H 5.267034 6.498070 2.223459 3.351838 3.512743 43 H 4.666107 6.966100 3.798151 2.600920 2.689945 6 7 8 9 10 6 N 0.000000 7 N 2.247619 0.000000 8 N 2.184373 1.354962 0.000000 9 N 8.197033 6.630493 6.149439 0.000000 10 N 15.697813 14.237270 13.665060 7.611648 0.000000 11 C 1.353808 1.319022 2.091565 7.830411 15.431175 12 C 1.321379 2.197947 1.339519 7.200214 14.601975 13 C 3.608934 2.433179 1.453657 4.892660 12.324495 14 C 4.482996 2.890107 2.442407 3.774798 11.368259 15 C 4.963222 3.794713 3.314412 3.603770 10.970909 16 C 5.585316 4.287779 4.230625 4.023793 11.127230 17 C 6.164207 5.232294 5.153685 4.839294 11.391085 18 C 6.426563 5.894979 5.519277 5.128382 11.276297 19 C 5.684465 5.397258 4.753064 5.074293 11.463951 20 C 4.800695 4.314486 3.552991 4.521274 11.461489 21 C 5.792146 4.352722 3.768324 2.409322 9.945653 22 C 7.090145 5.402089 5.044517 1.299127 8.870242 23 C 9.187156 7.247708 7.169197 2.303234 7.766069 24 C 9.309546 7.570423 7.251746 1.377656 6.860231 25 C 10.640458 8.983625 8.579196 2.458651 5.385789 26 C 11.816761 10.045135 9.752191 3.743100 4.826378 27 C 13.051593 11.345163 10.984007 4.878499 3.505832 28 C 13.231985 11.694455 11.182871 5.072195 2.591194 29 C 12.201540 10.805713 10.184509 4.220032 3.506210 30 C 10.874496 9.433736 8.845769 2.835881 4.827377 31 C 14.590908 13.099001 12.550776 6.472155 1.157540 32 H 2.150583 2.099980 3.132941 8.588599 16.195440 33 H 2.149291 3.226962 2.128894 7.344981 14.520030 34 H 5.902198 4.280294 4.497542 4.099808 11.200653 35 H 7.457704 6.976262 6.602695 5.590106 11.060000 36 H 6.045317 4.895783 4.043632 2.567138 9.705173 37 H 10.040526 8.017771 8.055581 3.346321 7.734302 38 H 11.856891 9.961030 9.809914 4.102917 5.626887 39 H 13.959545 12.182817 11.890870 5.843219 3.488422 40 H 12.520539 11.278778 10.552301 4.848614 3.489104 41 H 10.099657 8.806448 8.111216 2.457601 5.643980 42 H 3.934597 3.309161 2.068814 4.954372 12.123855 43 H 4.151368 2.778006 2.083251 5.080632 12.382540 11 12 13 14 15 11 C 0.000000 12 C 2.092968 0.000000 13 C 3.481916 2.538567 0.000000 14 C 4.070636 3.611809 1.516220 0.000000 15 C 4.718935 4.143298 2.696333 1.568573 0.000000 16 C 5.113853 5.056026 3.897898 2.589577 1.478061 17 C 5.829670 5.736625 4.983491 3.819724 2.449158 18 C 6.391265 5.867770 5.300475 4.368431 2.816411 19 C 5.870445 4.958768 4.503430 3.885695 2.438481 20 C 4.940343 3.920485 3.176360 2.672742 1.468476 21 C 5.499502 4.799350 2.594253 1.467138 1.580673 22 C 6.622635 6.176501 3.871232 2.616973 2.687393 23 C 8.503048 8.397516 6.064626 4.789255 4.902424 24 C 8.808486 8.382306 6.024957 4.833160 4.740404 25 C 10.210781 9.654655 7.301919 6.185032 5.972086 26 C 11.291959 10.882008 8.500007 7.339138 7.180599 27 C 12.584547 12.072265 9.698038 8.585073 8.354100 28 C 12.902356 12.175005 9.860017 8.844109 8.506767 29 C 11.976935 11.099531 8.855842 7.920868 7.521997 30 C 10.613055 9.796499 7.529080 6.552867 6.196976 31 C 14.298739 13.510264 11.216516 10.236531 9.862068 32 H 1.080594 3.137302 4.464553 4.891821 5.498596 33 H 3.151067 1.079892 2.879846 4.054536 4.431011 34 H 5.194888 5.483829 4.174842 2.766675 2.218294 35 H 7.446307 6.914498 6.345670 5.379059 3.814316 36 H 5.972232 4.901504 2.750777 2.174620 2.208853 37 H 9.268493 9.315103 7.001948 5.728376 5.882235 38 H 11.217526 11.003423 8.619203 7.404014 7.349246 39 H 13.432285 13.013543 10.622064 9.482004 9.286216 40 H 12.407086 11.372837 9.224467 8.393334 7.923644 41 H 9.941805 8.980585 6.798152 5.919310 5.502282 42 H 4.148831 2.668375 1.085107 2.174887 2.908698 43 H 3.892964 3.180753 1.092694 2.116966 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411815 1.445839 0.000000 19 C 2.773731 2.379296 1.349365 0.000000 20 C 2.436702 2.723645 2.344911 1.333771 0.000000 21 C 2.638958 3.743669 4.085092 3.663987 2.647581 22 C 3.118340 4.180343 4.713459 4.635771 3.879580 23 C 4.785155 5.671958 6.422261 6.699506 6.157353 24 C 4.861328 5.630867 6.082588 6.238180 5.773469 25 C 6.106226 6.701995 6.968355 7.142382 6.827002 26 C 7.153564 7.721236 8.097523 8.396477 8.116723 27 C 8.358443 8.824840 9.068683 9.362057 9.172927 28 C 8.656682 9.038293 9.060338 9.245766 9.128894 29 C 7.821488 8.191868 8.072541 8.128927 8.009966 30 C 6.520283 6.991775 6.968917 7.001847 6.781137 31 C 10.016029 10.325911 10.264649 10.451824 10.404341 32 H 5.660898 6.307342 6.994075 6.625364 5.796196 33 H 5.512869 6.101128 5.983359 4.896913 3.913471 34 H 1.081344 2.108062 3.394752 3.854916 3.427227 35 H 3.307868 2.181339 1.088688 2.160298 3.324043 36 H 3.477680 4.397799 4.405367 3.727374 2.718172 37 H 5.621185 6.457869 7.295263 7.673653 7.170920 38 H 7.188550 7.816672 8.374347 8.754562 8.424784 39 H 9.205324 9.663819 9.978347 10.339175 10.159549 40 H 8.325684 8.618023 8.322102 8.283209 8.230688 41 H 5.995203 6.456187 6.290470 6.173651 5.936330 42 H 4.305094 5.236821 5.259028 4.253104 2.952723 43 H 4.680162 5.869701 6.284236 5.536279 4.206467 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890018 2.424731 0.000000 24 C 3.615449 2.219618 1.365251 0.000000 25 C 4.864340 3.588335 2.539009 1.474580 0.000000 26 C 6.102826 4.727137 3.023498 2.507541 1.399452 27 C 7.283231 5.975503 4.405876 3.776816 2.419856 28 C 7.447420 6.306961 5.211249 4.269055 2.794595 29 C 6.478712 5.512734 4.953624 3.762287 2.420083 30 C 5.120202 4.128688 3.772897 2.484466 1.398640 31 C 8.823017 7.722870 6.621285 5.702697 4.228249 32 H 6.330669 7.342094 9.051102 9.478521 10.911223 33 H 5.009974 6.457915 8.786592 8.608627 9.785338 34 H 2.951661 3.071860 4.320802 4.695048 6.029417 35 H 4.933404 5.378260 6.852785 6.430437 7.137260 36 H 1.084755 2.125723 4.475423 3.908166 4.940230 37 H 4.931663 3.482969 1.079537 2.208887 2.944564 38 H 6.306957 4.852601 2.723967 2.737086 2.160598 39 H 8.228568 6.869419 5.064084 4.650097 3.401976 40 H 6.932265 6.144318 5.894662 4.629263 3.402394 41 H 4.458199 3.726384 4.039272 2.674025 2.143596 42 H 2.759887 4.148375 6.474902 6.206978 7.351571 43 H 3.058646 4.074523 6.036316 6.089081 7.363383 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406271 1.398524 0.000000 29 C 2.783595 2.421190 1.397480 0.000000 30 C 2.409085 2.783355 2.406086 1.384276 0.000000 31 C 3.716869 2.452446 1.433654 2.452479 3.717532 32 H 11.925797 13.247231 13.643007 12.775545 11.401204 33 H 11.073544 12.193860 12.174275 11.022478 9.774750 34 H 6.934381 8.211260 8.680007 7.984535 6.664586 35 H 8.201671 9.060160 8.984897 8.029399 7.051716 36 H 6.271155 7.330297 7.305380 6.206219 4.917007 37 H 2.911565 4.247128 5.289014 5.314856 4.316069 38 H 1.083642 2.128512 3.381967 3.867162 3.397577 39 H 2.144350 1.083711 2.155333 3.403040 3.867062 40 H 3.867436 3.403162 2.154235 1.083846 2.145697 41 H 3.387085 3.865822 3.390267 2.143684 1.082516 42 H 8.632112 9.740584 9.747968 8.641164 7.375024 43 H 8.489589 9.695722 9.919644 8.982750 7.668620 31 32 33 34 35 31 C 0.000000 32 H 15.053576 0.000000 33 H 13.461018 4.166536 0.000000 34 H 10.070181 5.609267 6.085969 0.000000 35 H 10.103547 8.014882 6.975730 4.187839 0.000000 36 H 8.619456 6.899863 4.881036 3.960658 5.188574 37 H 6.628255 9.737468 9.759271 5.031280 7.670630 38 H 4.579060 11.772752 11.295283 6.809765 8.528944 39 H 2.673689 14.052098 13.176164 8.978535 9.944650 40 H 2.673787 13.254213 11.195374 8.607982 8.223569 41 H 4.593419 10.782182 8.884445 6.286179 6.423212 42 H 11.050555 5.198779 2.576544 4.790036 6.250701 43 H 11.275228 4.796754 3.545865 4.768514 7.314926 36 37 38 39 40 36 H 0.000000 37 H 5.545820 0.000000 38 H 6.634472 2.242948 0.000000 39 H 8.333840 4.693394 2.450715 0.000000 40 H 6.514807 6.336660 4.950983 4.298101 0.000000 41 H 4.098337 4.790096 4.290021 4.949533 2.475242 42 H 2.494928 7.476271 8.882426 10.717494 8.887683 43 H 3.195407 6.906649 8.553201 10.580279 9.396988 41 42 43 41 H 0.000000 42 H 6.536555 0.000000 43 H 7.012217 1.774583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202927 0.0637695 0.0616457 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4773870530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000787 -0.000553 0.000367 Rot= 1.000000 0.000011 -0.000004 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1939. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3317 2635. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980361 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003372 0.000004721 -0.000000778 2 9 0.000001710 0.000004327 -0.000001114 3 9 0.000001020 -0.000000142 0.000000184 4 8 -0.000001992 0.000004931 0.000008986 5 1 0.000001440 0.000001734 -0.000005142 6 7 -0.000002194 -0.000005257 0.000011044 7 7 0.000000596 -0.000004429 -0.000000087 8 7 -0.000000386 -0.000001955 0.000002752 9 7 -0.000000318 0.000000065 -0.000003807 10 7 -0.000001503 0.000001636 0.000006307 11 6 0.000002124 0.000007146 -0.000008772 12 6 0.000003212 0.000004462 -0.000006529 13 6 0.000003451 -0.000000019 0.000002437 14 6 0.000000590 -0.000011549 -0.000003397 15 6 -0.000000633 0.000006234 0.000012885 16 6 0.000000884 -0.000005233 -0.000001384 17 6 0.000000366 0.000000742 0.000000776 18 6 0.000001585 0.000007814 -0.000000819 19 6 -0.000001284 -0.000010674 0.000004377 20 6 0.000003367 0.000005963 -0.000005050 21 6 -0.000001416 0.000003516 -0.000010751 22 6 -0.000003646 0.000000567 0.000001049 23 6 -0.000005319 -0.000003840 0.000003854 24 6 -0.000000030 -0.000002575 -0.000001423 25 6 -0.000001520 -0.000003499 -0.000000397 26 6 -0.000004108 -0.000000917 0.000004923 27 6 -0.000000245 -0.000005383 -0.000006029 28 6 0.000001285 0.000002490 -0.000000190 29 6 0.000000303 -0.000004403 -0.000003693 30 6 0.000001444 0.000008417 0.000003330 31 6 -0.000000730 -0.000002479 -0.000006549 32 1 -0.000000056 -0.000000488 0.000001283 33 1 0.000002156 -0.000001260 -0.000000153 34 1 -0.000000057 0.000002278 0.000000993 35 1 0.000000522 0.000001170 -0.000001018 36 1 0.000002456 -0.000003441 0.000001107 37 1 -0.000001782 0.000000839 0.000000039 38 1 -0.000001656 0.000000244 -0.000001183 39 1 -0.000001909 -0.000000646 -0.000000311 40 1 0.000000603 0.000000709 0.000000375 41 1 -0.000000511 -0.000001123 0.000001172 42 1 0.000000778 -0.000001172 -0.000000072 43 1 -0.000001967 0.000000483 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012885 RMS 0.000003825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007198 RMS 0.000001993 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= -5.41D-09 DEPred=-3.97D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.89D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00045 0.00184 0.00308 0.00938 0.01054 Eigenvalues --- 0.01300 0.01461 0.01528 0.01683 0.01804 Eigenvalues --- 0.01854 0.01886 0.01963 0.02092 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02305 0.02401 Eigenvalues --- 0.02445 0.02461 0.02527 0.02540 0.02605 Eigenvalues --- 0.03044 0.03524 0.04168 0.04885 0.05368 Eigenvalues --- 0.05444 0.05576 0.05844 0.06579 0.06882 Eigenvalues --- 0.08597 0.08840 0.09317 0.10038 0.12282 Eigenvalues --- 0.13156 0.15423 0.15859 0.15931 0.15987 Eigenvalues --- 0.16000 0.16001 0.16009 0.16061 0.16136 Eigenvalues --- 0.16702 0.17757 0.18089 0.20371 0.21214 Eigenvalues --- 0.22035 0.22528 0.22847 0.22939 0.23633 Eigenvalues --- 0.23959 0.24130 0.24381 0.24754 0.25005 Eigenvalues --- 0.25050 0.25682 0.25953 0.26165 0.28234 Eigenvalues --- 0.29474 0.30220 0.31194 0.31983 0.33135 Eigenvalues --- 0.33382 0.33533 0.34663 0.35004 0.35063 Eigenvalues --- 0.35294 0.35313 0.35381 0.35427 0.35476 Eigenvalues --- 0.35509 0.35612 0.35750 0.35862 0.35966 Eigenvalues --- 0.36034 0.36284 0.36430 0.40406 0.42208 Eigenvalues --- 0.42751 0.43183 0.44902 0.46037 0.46748 Eigenvalues --- 0.46920 0.47755 0.48240 0.49542 0.50029 Eigenvalues --- 0.50118 0.51569 0.51902 0.52899 0.54421 Eigenvalues --- 0.55822 0.56320 0.58259 0.60374 0.62098 Eigenvalues --- 0.65032 0.66885 1.54111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.17360464D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70926 -0.70926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031537 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00000 -0.00000 -0.00000 -0.00001 3.29524 R2 3.24073 0.00000 0.00000 0.00000 0.00001 3.24074 R3 2.54117 -0.00000 0.00001 -0.00000 0.00000 2.54118 R4 2.55788 -0.00000 -0.00001 0.00000 -0.00001 2.55787 R5 1.85484 0.00000 0.00000 0.00000 0.00001 1.85485 R6 2.60593 -0.00001 0.00001 -0.00001 -0.00000 2.60593 R7 2.55833 -0.00001 -0.00000 -0.00001 -0.00001 2.55832 R8 2.49704 -0.00001 0.00001 -0.00001 -0.00000 2.49704 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49259 0.00000 0.00000 0.00000 0.00000 2.49259 R11 2.53132 0.00000 -0.00000 0.00001 0.00000 2.53133 R12 2.74701 0.00000 0.00000 0.00000 0.00001 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18743 0.00001 -0.00001 0.00000 -0.00001 2.18742 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00001 0.00000 -0.00000 2.86524 R19 2.05055 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96417 0.00000 -0.00000 0.00002 0.00001 2.96419 R22 2.77249 -0.00000 0.00000 0.00000 0.00001 2.77249 R23 2.79313 0.00000 0.00000 0.00000 0.00001 2.79314 R24 2.77502 0.00000 0.00002 0.00000 0.00002 2.77504 R25 2.98704 -0.00001 -0.00002 -0.00003 -0.00004 2.98700 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73224 -0.00000 -0.00000 0.00000 -0.00000 2.73224 R29 2.54993 -0.00000 -0.00001 -0.00001 -0.00001 2.54992 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52046 -0.00000 -0.00001 -0.00001 -0.00001 2.52045 R32 2.79167 0.00000 -0.00000 0.00001 0.00001 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64305 0.00001 -0.00000 0.00001 0.00000 2.64305 R39 2.61408 -0.00001 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70922 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04817 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55368 0.00000 -0.00000 0.00001 0.00000 1.55368 A2 1.86982 -0.00001 -0.00000 -0.00002 -0.00003 1.86979 A3 1.79679 0.00001 0.00000 0.00000 0.00001 1.79679 A4 1.79620 -0.00000 0.00000 -0.00001 -0.00000 1.79620 A5 1.90793 -0.00000 -0.00000 0.00000 0.00000 1.90793 A6 2.09488 0.00000 0.00001 0.00000 0.00001 2.09490 A7 2.28025 -0.00000 -0.00001 -0.00000 -0.00002 2.28023 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99783 -0.00000 -0.00000 0.00000 -0.00000 1.99783 A10 2.15944 0.00000 -0.00000 0.00001 0.00000 2.15945 A11 2.12591 -0.00000 0.00001 -0.00001 -0.00000 2.12591 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00001 0.00000 -0.00001 2.21206 A14 2.14512 0.00000 0.00001 0.00000 0.00001 2.14514 A15 1.93090 0.00000 0.00000 0.00001 0.00001 1.93091 A16 1.88981 -0.00000 -0.00001 -0.00000 -0.00001 1.88980 A17 1.90193 0.00000 0.00000 0.00000 0.00001 1.90194 A18 1.96170 -0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87378 -0.00000 0.00001 -0.00001 -0.00000 1.87378 A20 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A21 1.97119 0.00000 -0.00001 0.00000 -0.00001 1.97119 A22 2.00465 -0.00000 0.00000 -0.00000 -0.00000 2.00465 A23 2.00672 -0.00000 -0.00001 0.00001 -0.00000 2.00672 A24 2.12689 0.00000 0.00002 0.00001 0.00002 2.12691 A25 2.10853 0.00000 0.00001 -0.00000 0.00000 2.10853 A26 2.03135 -0.00000 -0.00000 -0.00001 -0.00001 2.03133 A27 2.15133 0.00000 -0.00001 -0.00001 -0.00002 2.15131 A28 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A29 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A30 2.10276 0.00000 0.00001 0.00003 0.00004 2.10280 A31 2.10011 -0.00000 0.00000 -0.00000 0.00000 2.10011 A32 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A33 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09990 A34 2.10733 0.00000 -0.00001 0.00001 -0.00000 2.10733 A35 2.07237 -0.00000 0.00000 -0.00001 -0.00000 2.07236 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03582 -0.00000 -0.00001 -0.00001 -0.00002 2.03580 A38 2.06114 0.00000 0.00002 0.00000 0.00002 2.06116 A39 2.17158 0.00000 -0.00001 0.00001 0.00000 2.17158 A40 2.12650 0.00001 0.00003 0.00002 0.00004 2.12654 A41 2.05309 0.00000 0.00001 0.00001 0.00001 2.05310 A42 2.11292 0.00000 0.00001 0.00000 0.00001 2.11293 A43 2.10986 -0.00000 -0.00002 -0.00001 -0.00003 2.10983 A44 2.18939 -0.00000 -0.00000 -0.00000 -0.00000 2.18938 A45 2.02614 0.00000 -0.00001 -0.00001 -0.00001 2.02613 A46 2.14614 -0.00000 -0.00000 -0.00001 -0.00001 2.14613 A47 1.92948 0.00000 -0.00000 0.00002 0.00001 1.92949 A48 1.94101 0.00000 0.00001 -0.00000 0.00001 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19486 -0.00000 -0.00000 -0.00000 -0.00001 2.19485 A51 2.09908 0.00000 0.00000 0.00001 0.00001 2.09908 A52 1.93380 -0.00000 0.00000 -0.00001 -0.00001 1.93379 A53 2.10014 0.00000 -0.00001 0.00001 0.00000 2.10014 A54 2.24922 0.00000 0.00000 -0.00000 0.00000 2.24923 A55 1.99347 0.00000 -0.00000 0.00000 0.00000 1.99347 A56 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A57 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07436 0.00000 -0.00000 0.00000 0.00000 2.07436 A61 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10162 0.00000 -0.00000 -0.00000 -0.00000 2.10162 A63 2.07285 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09390 A69 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09379 0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A76 3.14159 -0.00000 -0.00003 0.00000 -0.00003 3.14157 A77 3.14179 0.00000 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-0.92278 D37 2.86143 -0.00000 0.00000 -0.00002 -0.00002 2.86142 D38 1.55275 -0.00000 -0.00000 0.00000 -0.00000 1.55275 D39 -0.03784 -0.00000 -0.00002 0.00001 -0.00002 -0.03785 D40 -2.56378 0.00000 -0.00000 0.00006 0.00005 -2.56372 D41 2.44989 0.00000 -0.00000 0.00001 0.00001 2.44990 D42 -0.07605 0.00000 0.00002 0.00006 0.00008 -0.07597 D43 0.10080 0.00000 -0.00001 0.00001 0.00000 0.10081 D44 2.67450 -0.00000 -0.00001 -0.00002 -0.00002 2.67448 D45 -2.36216 -0.00000 0.00001 -0.00000 0.00001 -2.36215 D46 0.21153 -0.00000 0.00002 -0.00003 -0.00001 0.21153 D47 -2.85112 -0.00000 0.00002 0.00004 0.00006 -2.85106 D48 0.30490 0.00000 0.00003 0.00005 0.00008 0.30497 D49 -0.25552 -0.00000 -0.00000 -0.00000 -0.00001 -0.25553 D50 2.90049 -0.00000 0.00001 0.00000 0.00001 2.90050 D51 2.32400 0.00000 0.00001 0.00005 0.00006 2.32406 D52 -0.80317 0.00000 0.00002 0.00005 0.00008 -0.80309 D53 0.02729 -0.00000 -0.00001 -0.00003 -0.00005 0.02724 D54 3.04050 -0.00000 -0.00003 -0.00004 -0.00007 3.04043 D55 -2.52437 0.00000 0.00001 0.00002 0.00003 -2.52435 D56 0.48884 0.00000 -0.00001 0.00001 0.00000 0.48884 D57 1.18731 0.00000 -0.00001 -0.00002 -0.00003 1.18729 D58 -2.08266 0.00000 -0.00002 -0.00003 -0.00005 -2.08271 D59 -0.21593 0.00000 -0.00000 -0.00002 -0.00002 -0.21595 D60 -2.56731 -0.00000 -0.00001 -0.00003 -0.00003 -2.56734 D61 2.31299 0.00000 0.00001 0.00003 0.00004 2.31303 D62 -0.03838 0.00000 0.00001 0.00002 0.00002 -0.03836 D63 3.13290 -0.00000 0.00001 -0.00001 -0.00001 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00001 -0.20423 D65 -0.02325 -0.00000 -0.00000 -0.00002 -0.00002 -0.02328 D66 2.92281 -0.00000 -0.00001 -0.00001 -0.00002 2.92278 D67 -2.85012 0.00000 -0.00000 0.00001 0.00001 -2.85011 D68 0.46630 -0.00000 0.00003 -0.00001 0.00002 0.46632 D69 0.48309 -0.00000 0.00001 0.00000 0.00001 0.48311 D70 -2.48368 -0.00000 0.00004 -0.00002 0.00003 -2.48365 D71 -0.25609 0.00000 -0.00001 0.00000 -0.00001 -0.25610 D72 2.69841 0.00000 -0.00005 0.00002 -0.00002 2.69838 D73 2.76938 -0.00000 -0.00000 -0.00002 -0.00002 2.76936 D74 -0.23941 -0.00000 0.00001 -0.00001 0.00000 -0.23940 D75 -0.08988 0.00000 0.00009 0.00007 0.00016 -0.08973 D76 3.02453 0.00000 0.00009 0.00006 0.00015 3.02468 D77 1.24950 0.00000 0.00009 0.00008 0.00016 1.24966 D78 -1.91927 0.00000 0.00009 0.00007 0.00016 -1.91911 D79 -2.68678 0.00000 0.00009 0.00009 0.00018 -2.68659 D80 0.42764 0.00000 0.00009 0.00009 0.00018 0.42781 D81 0.00524 0.00000 -0.00002 0.00000 -0.00002 0.00522 D82 -3.13560 0.00000 0.00002 -0.00000 0.00001 -3.13559 D83 3.13982 0.00000 -0.00007 0.00001 -0.00007 3.13975 D84 -0.00103 -0.00000 -0.00004 0.00000 -0.00004 -0.00106 D85 3.13992 -0.00000 -0.00060 0.00000 -0.00059 3.13933 D86 -0.00168 -0.00000 -0.00060 0.00001 -0.00060 -0.00227 D87 -0.00245 -0.00000 -0.00064 0.00001 -0.00063 -0.00308 D88 3.13913 -0.00000 -0.00064 0.00001 -0.00063 3.13850 D89 -3.14154 -0.00000 -0.00004 0.00000 -0.00004 -3.14158 D90 0.00014 -0.00000 -0.00008 0.00000 -0.00008 0.00007 D91 0.00006 -0.00000 -0.00003 -0.00000 -0.00004 0.00003 D92 -3.14144 -0.00000 -0.00007 -0.00000 -0.00008 -3.14152 D93 -3.14141 0.00000 0.00003 0.00000 0.00003 -3.14138 D94 0.00008 0.00000 0.00003 -0.00000 0.00003 0.00011 D95 0.00017 0.00000 0.00003 0.00000 0.00003 0.00020 D96 -3.14152 0.00000 0.00002 0.00000 0.00003 -3.14149 D97 -0.00020 0.00000 0.00002 0.00000 0.00002 -0.00018 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14130 0.00000 0.00006 0.00000 0.00006 3.14136 D100 -0.00020 0.00000 0.00004 -0.00000 0.00004 -0.00016 D101 0.00011 -0.00000 0.00001 -0.00000 0.00001 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14157 0.00000 0.00003 0.00000 0.00003 -3.14154 D104 0.00020 0.00000 0.00002 -0.00000 0.00002 0.00022 D105 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00010 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14146 -0.00000 -0.00001 0.00000 -0.00001 3.14145 D112 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001767 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-2.479995D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735750 5.274990 7.320712 2 9 0 -1.122960 7.876765 3.771533 3 9 0 3.835591 9.718949 3.966325 4 8 0 3.139442 5.676831 4.877788 5 1 0 3.375702 5.429594 3.957744 6 7 0 5.315461 7.409309 0.968962 7 7 0 4.492661 6.003567 2.517726 8 7 0 4.996003 7.113677 3.109526 9 7 0 2.017669 7.547236 8.472130 10 7 0 -0.450480 9.375446 15.436548 11 6 0 4.704574 6.231019 1.235859 12 6 0 5.476793 7.937747 2.169280 13 6 0 4.934587 7.259077 4.554592 14 6 0 3.531279 6.986396 5.059852 15 6 0 2.381253 8.044091 4.921425 16 6 0 1.045411 7.519539 4.567801 17 6 0 0.092023 8.346671 4.105164 18 6 0 0.284499 9.777036 4.191522 19 6 0 1.559858 10.217641 4.181762 20 6 0 2.589990 9.395358 4.385740 21 6 0 3.040998 7.614141 6.291949 22 6 0 2.291992 6.927094 7.364025 23 6 0 1.092281 5.481291 8.896895 24 6 0 1.334293 6.743339 9.357953 25 6 0 0.942908 7.293600 10.668837 26 6 0 0.245334 6.523072 11.605930 27 6 0 -0.115153 7.053048 12.831782 28 6 0 0.220033 8.374821 13.142331 29 6 0 0.916574 9.154883 12.215356 30 6 0 1.271923 8.614112 10.991628 31 6 0 -0.151047 8.928500 14.411625 32 1 0 4.408415 5.522913 0.475228 33 1 0 5.924674 8.892984 2.399693 34 1 0 0.838204 6.466198 4.697580 35 1 0 -0.579181 10.397432 4.424777 36 1 0 3.648287 8.419333 6.691399 37 1 0 0.583398 4.666228 9.388944 38 1 0 -0.022401 5.497117 11.382286 39 1 0 -0.655341 6.448017 13.550508 40 1 0 1.176190 10.179221 12.456307 41 1 0 1.811418 9.211983 10.268209 42 1 0 5.280224 8.255091 4.811397 43 1 0 5.595872 6.520642 5.014371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247678 0.000000 3 F 5.950631 5.293280 0.000000 4 O 2.845999 4.922558 4.201678 0.000000 5 H 3.744716 5.124576 4.313946 0.981543 0.000000 6 N 7.596998 7.037484 4.063083 4.797443 4.076120 7 N 5.585702 6.051124 4.041565 2.740046 1.910679 8 N 5.634191 6.201795 2.977936 2.939063 2.486158 9 N 2.562878 5.662839 5.321978 4.204293 5.168011 10 N 9.352012 11.780104 12.249670 11.749668 12.726836 11 C 6.837642 6.564927 4.514004 4.002550 3.133184 12 C 6.900936 6.791735 3.015890 4.232134 3.728808 13 C 4.671250 6.139104 2.757683 2.414643 2.476562 14 C 3.356236 4.910648 2.958928 1.379000 1.913760 15 C 3.720372 3.691850 2.415050 2.486096 2.958581 16 C 3.618438 2.337409 3.603371 2.806534 3.189090 17 C 4.740972 1.344733 3.989577 4.124531 4.394726 18 C 5.671540 2.401742 3.558699 5.043147 5.339516 19 C 5.857793 3.584062 2.339673 4.857828 5.125706 20 C 5.130421 4.058248 1.353566 3.790969 4.065440 21 C 2.869434 4.874425 3.235756 2.400565 3.214465 22 C 1.743769 5.046759 4.660634 2.909073 3.875524 23 C 1.714924 6.075765 7.056488 4.514679 5.441682 24 C 2.543141 6.207322 6.646834 4.946502 5.920772 25 C 3.989151 7.223621 7.692438 6.401168 7.377789 26 C 4.705543 8.067372 9.025915 7.372915 8.336045 27 C 6.079410 9.153267 10.065373 8.703585 9.673171 28 C 6.767391 9.479638 9.953794 9.170865 10.148361 29 C 6.299377 8.780173 8.768429 8.418901 9.386866 30 C 4.984024 7.642573 7.559626 7.035218 8.002660 31 C 8.196900 10.736029 11.208139 10.596920 11.574279 32 H 7.352908 6.855826 5.488406 4.584377 3.633609 33 H 7.406307 7.251468 2.738763 4.923627 4.573822 34 H 3.017514 2.587165 4.483241 2.439523 2.839155 35 H 6.323350 2.660110 4.490070 6.026396 6.366995 36 H 3.733728 5.620035 3.024915 3.327075 4.060260 37 H 2.444604 6.691375 8.093920 5.282538 6.154480 38 H 4.431345 8.049690 9.365065 7.234504 8.165506 39 H 6.775225 9.893854 11.078088 9.497957 10.455029 40 H 7.123126 9.274303 8.908651 9.031048 9.981101 41 H 4.918676 7.252599 6.638376 6.581610 7.521664 42 H 5.266969 6.498093 2.223508 3.351832 3.512742 43 H 4.665983 6.966090 3.798177 2.600907 2.689981 6 7 8 9 10 6 N 0.000000 7 N 2.247616 0.000000 8 N 2.184369 1.354963 0.000000 9 N 8.197072 6.630492 6.149468 0.000000 10 N 15.697860 14.237281 13.665110 7.611651 0.000000 11 C 1.353803 1.319024 2.091565 7.830421 15.431188 12 C 1.321378 2.197949 1.339520 7.200274 14.602052 13 C 3.608931 2.433193 1.453660 4.892703 12.324565 14 C 4.483029 2.890089 2.442414 3.774811 11.368279 15 C 4.963315 3.794675 3.314448 3.603687 10.970825 16 C 5.585439 4.287717 4.230658 4.023660 11.127072 17 C 6.164310 5.232181 5.153696 4.839173 11.390915 18 C 6.426632 5.894853 5.519281 5.128302 11.276172 19 C 5.684485 5.397108 4.753038 5.074240 11.463898 20 C 4.800724 4.314381 3.552983 4.521249 11.461466 21 C 5.792178 4.352704 3.768331 2.409329 9.945668 22 C 7.090185 5.402079 5.044526 1.299125 8.870242 23 C 9.187199 7.247700 7.169196 2.303237 7.766055 24 C 9.309586 7.570420 7.251766 1.377657 6.860227 25 C 10.640498 8.983627 8.579227 2.458651 5.385785 26 C 11.816797 10.045155 9.752258 3.743099 4.826368 27 C 13.051629 11.345181 10.984073 4.878496 3.505821 28 C 13.232026 11.694461 11.182913 5.072196 2.591191 29 C 12.201583 10.805704 10.184518 4.220034 3.506217 30 C 10.874539 9.433723 8.845768 2.835883 4.827381 31 C 14.590951 13.099011 12.550822 6.472157 1.157535 32 H 2.150580 2.099981 3.132941 8.588596 16.195430 33 H 2.149285 3.226968 2.128903 7.345081 14.520156 34 H 5.902362 4.280286 4.497603 4.099635 11.200440 35 H 7.457771 6.976136 6.602697 5.590019 11.059842 36 H 6.045321 4.895758 4.043623 2.567191 9.705239 37 H 10.040568 8.017758 8.055567 3.346325 7.734284 38 H 11.856921 9.961059 9.810005 4.102911 5.626875 39 H 13.959580 12.182847 11.890959 5.843218 3.488402 40 H 12.520587 11.278762 10.552291 4.848619 3.489118 41 H 10.099701 8.806418 8.111178 2.457605 5.643990 42 H 3.934578 3.309161 2.068809 4.954421 12.123942 43 H 4.151349 2.778071 2.083259 5.080701 12.382650 11 12 13 14 15 11 C 0.000000 12 C 2.092968 0.000000 13 C 3.481925 2.538561 0.000000 14 C 4.070643 3.611855 1.516218 0.000000 15 C 4.718946 4.143426 2.696355 1.568580 0.000000 16 C 5.113863 5.056179 3.897911 2.589575 1.478066 17 C 5.829624 5.736776 4.983500 3.819720 2.449165 18 C 6.391184 5.867909 5.300495 4.368438 2.816422 19 C 5.870326 4.958868 4.503431 3.885678 2.438465 20 C 4.940268 3.920580 3.176372 2.672742 1.468487 21 C 5.499505 4.799397 2.594254 1.467141 1.580650 22 C 6.622650 6.176548 3.871231 2.616976 2.687367 23 C 8.503072 8.397554 6.064605 4.789254 4.902423 24 C 8.808501 8.382358 6.024980 4.833167 4.740344 25 C 10.210793 9.654714 7.301964 6.185043 5.972002 26 C 11.291966 10.882087 8.500127 7.339158 7.180407 27 C 12.584552 12.072344 9.698154 8.585092 8.353918 28 C 12.902367 12.175072 9.860079 8.844124 8.506676 29 C 11.976948 11.099579 8.855835 7.920875 7.522006 30 C 10.613070 9.796541 7.529054 6.552871 6.197007 31 C 14.298750 13.510335 11.216583 10.236550 9.861978 32 H 1.080594 3.137303 4.464564 4.891822 5.498581 33 H 3.151065 1.079892 2.879846 4.054610 4.431206 34 H 5.194962 5.484000 4.174860 2.766676 2.218299 35 H 7.446224 6.914631 6.345688 5.379068 3.814320 36 H 5.972217 4.901521 2.750764 2.174614 2.208843 37 H 9.268519 9.315132 7.001904 5.728369 5.882258 38 H 11.217526 11.003512 8.619375 7.404037 7.348969 39 H 13.432288 13.013635 10.622223 9.482030 9.285980 40 H 12.407105 11.372876 9.224418 8.393338 7.923724 41 H 9.941823 8.980607 6.798047 5.919303 5.502434 42 H 4.148821 2.668357 1.085107 2.174885 2.908721 43 H 3.893000 3.180709 1.092694 2.116964 3.558554 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411817 1.445838 0.000000 19 C 2.773704 2.379272 1.349358 0.000000 20 C 2.436713 2.723657 2.344928 1.333765 0.000000 21 C 2.638940 3.743672 4.085118 3.663997 2.647598 22 C 3.118305 4.180340 4.713488 4.635787 3.879602 23 C 4.785155 5.672002 6.422341 6.699561 6.157400 24 C 4.861224 5.630782 6.082548 6.238158 5.773464 25 C 6.106079 6.701849 6.968254 7.142324 6.826975 26 C 7.153205 7.720785 8.097114 8.396195 8.116563 27 C 8.358105 8.824412 9.068292 9.361793 9.172778 28 C 8.656519 9.038117 9.060206 9.245697 9.128860 29 C 7.821512 8.191966 8.072701 8.129078 8.010059 30 C 6.520350 6.991930 6.969135 7.002035 6.781254 31 C 10.015865 10.325732 10.264512 10.451755 10.404307 32 H 5.660871 6.307240 6.993932 6.625189 5.796085 33 H 5.513098 6.101386 5.983625 4.897153 3.913678 34 H 1.081344 2.108061 3.394750 3.854890 3.427240 35 H 3.307872 2.181350 1.088688 2.160294 3.324052 36 H 3.477681 4.397829 4.405429 3.727428 2.718213 37 H 5.621233 6.457975 7.295401 7.673748 7.170992 38 H 7.188019 7.815981 8.373707 8.754110 8.424520 39 H 9.204877 9.663228 9.977790 10.338790 10.159330 40 H 8.325836 8.618309 8.322472 8.283525 8.230877 41 H 5.995481 6.456641 6.291017 6.174097 5.936603 42 H 4.305115 5.236848 5.259070 4.253135 2.952753 43 H 4.680162 5.869701 6.284254 5.536284 4.206482 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890025 2.424736 0.000000 24 C 3.615456 2.219618 1.365251 0.000000 25 C 4.864348 3.588334 2.539007 1.474580 0.000000 26 C 6.102833 4.727135 3.023491 2.507538 1.399452 27 C 7.283237 5.975499 4.405866 3.776811 2.419853 28 C 7.447430 6.306960 5.211243 4.269054 2.794594 29 C 6.478721 5.512734 4.953619 3.762285 2.420081 30 C 5.120211 4.128689 3.772896 2.484467 1.398641 31 C 8.823028 7.722870 6.621281 5.702698 4.228250 32 H 6.330663 7.342104 9.051130 9.478526 10.911220 33 H 5.010058 6.457994 8.786655 8.608714 9.785436 34 H 2.951624 3.071784 4.320746 4.694890 6.029218 35 H 4.933430 5.378295 6.852887 6.430397 7.137144 36 H 1.084756 2.125733 4.475430 3.908202 4.940280 37 H 4.931670 3.482974 1.079537 2.208889 2.944564 38 H 6.306959 4.852594 2.723955 2.737080 2.160597 39 H 8.228576 6.869415 5.064075 4.650094 3.401976 40 H 6.932277 6.144321 5.894659 4.629264 3.402393 41 H 4.458208 3.726387 4.039273 2.674027 2.143597 42 H 2.759888 4.148375 6.474884 6.207007 7.351624 43 H 3.058647 4.074518 6.036271 6.089117 7.363458 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406271 1.398526 0.000000 29 C 2.783594 2.421189 1.397479 0.000000 30 C 2.409087 2.783356 2.406087 1.384275 0.000000 31 C 3.716870 2.452450 1.433656 2.452480 3.717534 32 H 11.925774 13.247204 13.642998 12.775553 11.401217 33 H 11.073671 12.193989 12.174386 11.022563 9.774825 34 H 6.933977 8.210879 8.679792 7.984493 6.664585 35 H 8.201186 9.059689 8.984734 8.029591 7.051975 36 H 6.271245 7.330384 7.305438 6.206238 4.917013 37 H 2.911560 4.247119 5.289008 5.314851 4.316069 38 H 1.083643 2.128512 3.381969 3.867161 3.397579 39 H 2.144349 1.083712 2.155333 3.403039 3.867064 40 H 3.867436 3.403161 2.154234 1.083848 2.145697 41 H 3.387087 3.865823 3.390268 2.143685 1.082515 42 H 8.632247 9.740718 9.748042 8.641162 7.375000 43 H 8.489812 9.695936 9.919745 8.982719 7.668556 31 32 33 34 35 31 C 0.000000 32 H 15.053566 0.000000 33 H 13.461134 4.166532 0.000000 34 H 10.069966 5.609317 6.086193 0.000000 35 H 10.103375 8.014735 6.975992 4.187839 0.000000 36 H 8.619517 6.899842 4.881088 3.960633 5.188635 37 H 6.628250 9.737504 9.759319 5.031274 7.670804 38 H 4.579065 11.772710 11.295423 6.809189 8.528190 39 H 2.673692 14.052060 13.176310 8.978048 9.943976 40 H 2.673785 13.254234 11.195445 8.608056 8.224015 41 H 4.593421 10.782213 8.884491 6.286366 6.423858 42 H 11.050636 5.198770 2.576536 4.790055 6.250737 43 H 11.275337 4.796805 3.545794 4.768513 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545817 0.000000 38 H 6.634585 2.242940 0.000000 39 H 8.333948 4.693386 2.450717 0.000000 40 H 6.514801 6.336656 4.950984 4.298100 0.000000 41 H 4.098287 4.790097 4.290022 4.949535 2.475245 42 H 2.494915 7.476232 8.882614 10.717673 8.887633 43 H 3.195393 6.906564 8.553533 10.580575 9.396871 41 42 43 41 H 0.000000 42 H 6.536441 0.000000 43 H 7.012005 1.774583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202969 0.0637695 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4773672592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000587 -0.000404 0.000270 Rot= 1.000000 0.000008 -0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1203 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1149 255. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980361 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002193 0.000002138 -0.000000040 2 9 0.000002658 0.000004388 -0.000000333 3 9 0.000002890 -0.000000922 -0.000000572 4 8 -0.000000768 0.000003910 0.000002773 5 1 0.000000586 -0.000000393 -0.000002148 6 7 -0.000000612 -0.000002630 0.000007977 7 7 -0.000000946 -0.000001557 0.000000107 8 7 0.000002195 -0.000001421 0.000004243 9 7 0.000001148 0.000000623 -0.000001996 10 7 -0.000005220 0.000007705 0.000016306 11 6 0.000002403 0.000003107 -0.000006354 12 6 0.000000123 0.000003695 -0.000007115 13 6 0.000003460 0.000001610 0.000000282 14 6 -0.000002665 -0.000011402 0.000000719 15 6 0.000002903 0.000007776 0.000006984 16 6 -0.000000125 -0.000002538 -0.000001089 17 6 -0.000001515 -0.000002002 0.000000300 18 6 0.000001680 0.000007587 -0.000001215 19 6 0.000000321 -0.000004388 0.000003266 20 6 -0.000000193 0.000000038 -0.000001079 21 6 0.000000793 0.000003812 -0.000008366 22 6 -0.000003673 0.000000837 0.000000497 23 6 -0.000004259 -0.000003131 0.000001437 24 6 -0.000000694 -0.000001986 -0.000001068 25 6 -0.000001309 -0.000002712 -0.000000601 26 6 -0.000003241 -0.000001724 0.000002943 27 6 -0.000001563 -0.000004247 -0.000002551 28 6 0.000000644 0.000003244 -0.000000796 29 6 0.000000437 -0.000001925 -0.000002428 30 6 0.000001034 0.000006238 0.000002603 31 6 0.000003707 -0.000010728 -0.000017037 32 1 -0.000000265 -0.000000377 0.000001356 33 1 0.000001969 -0.000001611 0.000001332 34 1 0.000000317 0.000001860 0.000000278 35 1 0.000000556 0.000000204 -0.000000611 36 1 0.000001274 -0.000003007 0.000001575 37 1 -0.000001626 0.000001154 -0.000000247 38 1 -0.000001440 0.000000800 -0.000000737 39 1 -0.000001560 -0.000000365 -0.000000834 40 1 0.000000377 -0.000000119 0.000000116 41 1 -0.000000434 -0.000001120 0.000001030 42 1 0.000000861 -0.000000763 0.000000274 43 1 -0.000002419 0.000000344 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017037 RMS 0.000003692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018899 RMS 0.000001759 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= -3.34D-09 DEPred=-2.48D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00050 0.00179 0.00277 0.00815 0.01050 Eigenvalues --- 0.01326 0.01462 0.01527 0.01639 0.01804 Eigenvalues --- 0.01855 0.01886 0.01962 0.02095 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02283 0.02400 Eigenvalues --- 0.02423 0.02453 0.02521 0.02542 0.02602 Eigenvalues --- 0.02919 0.03537 0.04347 0.04814 0.05382 Eigenvalues --- 0.05509 0.05641 0.05856 0.06501 0.06956 Eigenvalues --- 0.08511 0.08804 0.09435 0.09952 0.12275 Eigenvalues --- 0.13131 0.15594 0.15860 0.15928 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16106 0.16203 Eigenvalues --- 0.16558 0.17687 0.18339 0.20542 0.21180 Eigenvalues --- 0.22026 0.22594 0.22881 0.22943 0.23694 Eigenvalues --- 0.23952 0.24175 0.24380 0.24611 0.25004 Eigenvalues --- 0.25049 0.25712 0.25958 0.26267 0.28047 Eigenvalues --- 0.29363 0.30284 0.30920 0.31656 0.32563 Eigenvalues --- 0.33291 0.33598 0.34517 0.34999 0.35054 Eigenvalues --- 0.35294 0.35323 0.35365 0.35409 0.35476 Eigenvalues --- 0.35494 0.35627 0.35728 0.35842 0.35963 Eigenvalues --- 0.35973 0.36331 0.36516 0.40460 0.42161 Eigenvalues --- 0.42753 0.43501 0.44711 0.46059 0.46705 Eigenvalues --- 0.46916 0.47729 0.48273 0.49477 0.49982 Eigenvalues --- 0.50060 0.51312 0.52166 0.52550 0.53316 Eigenvalues --- 0.55222 0.56311 0.56801 0.58819 0.60910 Eigenvalues --- 0.64928 0.67042 1.58668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.32460460D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18388 -0.18388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012482 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 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00001 3.24074 R3 2.54118 -0.00000 0.00000 -0.00000 -0.00000 2.54118 R4 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00001 0.00001 1.85485 R6 2.60593 -0.00000 -0.00000 -0.00000 -0.00000 2.60593 R7 2.55832 -0.00000 -0.00000 -0.00001 -0.00001 2.55831 R8 2.49704 -0.00000 -0.00000 -0.00000 -0.00000 2.49704 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49259 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18742 0.00002 -0.00000 0.00001 0.00000 2.18743 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96419 0.00000 0.00000 0.00002 0.00002 2.96420 R22 2.77249 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79314 0.00000 0.00000 0.00001 0.00001 2.79315 R24 2.77504 -0.00000 0.00000 0.00001 0.00001 2.77505 R25 2.98700 -0.00000 -0.00001 -0.00004 -0.00005 2.98695 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73224 0.00000 -0.00000 0.00001 0.00001 2.73224 R29 2.54992 -0.00000 -0.00000 -0.00001 -0.00001 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52045 -0.00000 -0.00000 -0.00001 -0.00001 2.52044 R32 2.79168 0.00000 0.00000 0.00001 0.00001 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64305 0.00000 0.00000 0.00001 0.00001 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00001 -0.00001 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70922 -0.00000 0.00000 -0.00000 -0.00000 2.70922 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00001 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55368 0.00000 0.00000 0.00001 0.00001 1.55369 A2 1.86979 -0.00000 -0.00001 0.00000 -0.00000 1.86979 A3 1.79679 0.00000 0.00000 0.00001 0.00001 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79621 A5 1.90793 -0.00000 0.00000 -0.00000 -0.00000 1.90793 A6 2.09490 0.00000 0.00000 0.00001 0.00001 2.09491 A7 2.28023 0.00000 -0.00000 -0.00000 -0.00000 2.28023 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99783 -0.00000 -0.00000 -0.00001 -0.00001 1.99782 A10 2.15945 0.00000 0.00000 0.00001 0.00001 2.15946 A11 2.12591 -0.00000 -0.00000 -0.00000 -0.00000 2.12591 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21206 0.00000 -0.00000 -0.00000 -0.00000 2.21206 A14 2.14514 -0.00000 0.00000 0.00000 0.00001 2.14514 A15 1.93091 0.00000 0.00000 0.00000 0.00001 1.93092 A16 1.88980 -0.00000 -0.00000 -0.00000 -0.00001 1.88979 A17 1.90194 0.00000 0.00000 0.00001 0.00001 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87378 -0.00000 -0.00000 -0.00001 -0.00001 1.87377 A20 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97119 0.00000 -0.00000 0.00001 0.00000 1.97119 A22 2.00465 0.00000 -0.00000 0.00001 0.00001 2.00466 A23 2.00672 -0.00000 -0.00000 0.00000 0.00000 2.00672 A24 2.12691 -0.00000 0.00000 0.00000 0.00001 2.12692 A25 2.10853 0.00000 0.00000 -0.00001 -0.00001 2.10852 A26 2.03133 -0.00000 -0.00000 -0.00001 -0.00001 2.03132 A27 2.15131 0.00000 -0.00000 -0.00001 -0.00002 2.15129 A28 1.94739 -0.00000 -0.00000 -0.00001 -0.00001 1.94738 A29 2.08075 -0.00000 -0.00000 -0.00001 -0.00001 2.08074 A30 2.10280 0.00000 0.00001 0.00003 0.00004 2.10284 A31 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A34 2.10733 0.00000 -0.00000 0.00000 0.00000 2.10733 A35 2.07236 -0.00000 -0.00000 -0.00001 -0.00001 2.07236 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03580 -0.00000 -0.00000 -0.00002 -0.00003 2.03577 A38 2.06116 -0.00000 0.00000 0.00000 0.00001 2.06116 A39 2.17158 0.00000 0.00000 0.00001 0.00002 2.17160 A40 2.12654 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-0.00002 -0.00002 -0.92280 D37 2.86142 -0.00000 -0.00000 -0.00004 -0.00005 2.86137 D38 1.55275 0.00000 -0.00000 -0.00002 -0.00002 1.55273 D39 -0.03785 -0.00000 -0.00000 -0.00000 -0.00001 -0.03786 D40 -2.56372 0.00000 0.00001 0.00005 0.00006 -2.56366 D41 2.44990 0.00000 0.00000 0.00002 0.00002 2.44992 D42 -0.07597 0.00000 0.00001 0.00008 0.00009 -0.07588 D43 0.10081 0.00000 0.00000 -0.00001 -0.00001 0.10080 D44 2.67448 -0.00000 -0.00000 -0.00004 -0.00004 2.67444 D45 -2.36215 -0.00000 0.00000 -0.00001 -0.00001 -2.36216 D46 0.21153 -0.00000 -0.00000 -0.00004 -0.00004 0.21149 D47 -2.85106 -0.00000 0.00001 0.00003 0.00005 -2.85101 D48 0.30497 -0.00000 0.00001 0.00005 0.00006 0.30504 D49 -0.25553 -0.00000 -0.00000 -0.00001 -0.00002 -0.25555 D50 2.90050 -0.00000 0.00000 -0.00000 0.00000 2.90050 D51 2.32406 0.00000 0.00001 0.00003 0.00005 2.32411 D52 -0.80309 0.00000 0.00001 0.00005 0.00006 -0.80303 D53 0.02724 0.00000 -0.00001 0.00000 -0.00001 0.02723 D54 3.04043 -0.00000 -0.00001 -0.00004 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2.69836 D73 2.76936 -0.00000 -0.00000 -0.00006 -0.00006 2.76930 D74 -0.23940 -0.00000 0.00000 -0.00002 -0.00002 -0.23942 D75 -0.08973 0.00000 0.00003 0.00013 0.00016 -0.08957 D76 3.02468 -0.00000 0.00003 0.00010 0.00013 3.02481 D77 1.24966 0.00000 0.00003 0.00014 0.00017 1.24983 D78 -1.91911 0.00000 0.00003 0.00011 0.00014 -1.91898 D79 -2.68659 0.00000 0.00003 0.00016 0.00019 -2.68640 D80 0.42781 0.00000 0.00003 0.00013 0.00016 0.42798 D81 0.00522 0.00000 -0.00000 0.00000 -0.00000 0.00522 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13559 D83 3.13975 0.00000 -0.00001 0.00001 -0.00000 3.13974 D84 -0.00106 -0.00000 -0.00001 0.00001 0.00000 -0.00106 D85 3.13933 -0.00000 -0.00011 0.00008 -0.00003 3.13930 D86 -0.00227 -0.00000 -0.00011 0.00008 -0.00003 -0.00231 D87 -0.00308 -0.00000 -0.00012 0.00008 -0.00004 -0.00312 D88 3.13850 -0.00000 -0.00012 0.00008 -0.00004 3.13846 D89 -3.14158 -0.00000 -0.00001 0.00000 -0.00000 -3.14158 D90 0.00007 -0.00000 -0.00001 0.00001 -0.00001 0.00006 D91 0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00002 D92 -3.14152 -0.00000 -0.00001 0.00001 -0.00001 -3.14152 D93 -3.14138 0.00000 0.00001 -0.00000 0.00000 -3.14138 D94 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D95 0.00020 0.00000 0.00001 -0.00000 0.00000 0.00020 D96 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D97 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14136 0.00000 0.00001 -0.00000 0.00001 3.14137 D100 -0.00016 0.00000 0.00001 -0.00000 0.00000 -0.00016 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14154 0.00000 0.00001 -0.00000 0.00000 -3.14154 D104 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D105 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D112 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-1.370887D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736019 5.274926 7.320803 2 9 0 -1.122978 7.876864 3.771759 3 9 0 3.835620 9.718901 3.966219 4 8 0 3.139428 5.676833 4.877773 5 1 0 3.375622 5.429610 3.957705 6 7 0 5.315397 7.409279 0.968893 7 7 0 4.492536 6.003579 2.517653 8 7 0 4.995978 7.113642 3.109460 9 7 0 2.017710 7.547240 8.472129 10 7 0 -0.450754 9.375484 15.436429 11 6 0 4.704429 6.231035 1.235780 12 6 0 5.476805 7.937690 2.169211 13 6 0 4.934605 7.259039 4.554531 14 6 0 3.531306 6.986383 5.059837 15 6 0 2.381296 8.044122 4.921506 16 6 0 1.045419 7.519597 4.567945 17 6 0 0.092031 8.346743 4.105332 18 6 0 0.284542 9.777109 4.191650 19 6 0 1.559915 10.217651 4.181826 20 6 0 2.590049 9.395370 4.385762 21 6 0 3.041095 7.614132 6.291961 22 6 0 2.292107 6.927080 7.364055 23 6 0 1.092492 5.481227 8.896965 24 6 0 1.334383 6.743317 9.357971 25 6 0 0.942921 7.293594 10.668825 26 6 0 0.245357 6.523048 11.605913 27 6 0 -0.115200 7.053033 12.831737 28 6 0 0.219902 8.374835 13.142263 29 6 0 0.916427 9.154915 12.215292 30 6 0 1.271850 8.614137 10.991592 31 6 0 -0.151251 8.928524 14.411531 32 1 0 4.408192 5.522960 0.475152 33 1 0 5.924776 8.892886 2.399619 34 1 0 0.838189 6.466267 4.697769 35 1 0 -0.579106 10.397532 4.424947 36 1 0 3.648448 8.419278 6.691407 37 1 0 0.583672 4.666141 9.389040 38 1 0 -0.022315 5.497074 11.382280 39 1 0 -0.655380 6.447990 13.550460 40 1 0 1.175975 10.179275 12.456226 41 1 0 1.811334 9.212020 10.268176 42 1 0 5.280273 8.255045 4.811325 43 1 0 5.595882 6.520590 5.014295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247824 0.000000 3 F 5.950670 5.293261 0.000000 4 O 2.845959 4.922551 4.201658 0.000000 5 H 3.744684 5.124551 4.313895 0.981546 0.000000 6 N 7.596985 7.037568 4.063011 4.797453 4.076127 7 N 5.585658 6.051114 4.041472 2.740043 1.910677 8 N 5.634148 6.201836 2.977892 2.939070 2.486169 9 N 2.562873 5.662690 5.322042 4.204292 5.168008 10 N 9.352002 11.779740 12.249762 11.749666 12.726830 11 C 6.837624 6.564953 4.513904 4.002559 3.133190 12 C 6.900920 6.791833 3.015864 4.232153 3.728827 13 C 4.671180 6.139116 2.757680 2.414647 2.476578 14 C 3.356205 4.910648 2.958930 1.378998 1.913759 15 C 3.720411 3.691860 2.415060 2.486108 2.958592 16 C 3.618522 2.337412 3.603365 2.806537 3.189089 17 C 4.741098 1.344732 3.989565 4.124526 4.394705 18 C 5.671688 2.401740 3.558702 5.043154 5.339500 19 C 5.857877 3.584041 2.339674 4.857801 5.125657 20 C 5.130487 4.058254 1.353564 3.790964 4.065416 21 C 2.869429 4.874418 3.235800 2.400568 3.214468 22 C 1.743766 5.046730 4.660685 2.909066 3.875518 23 C 1.714927 6.075782 7.056550 4.514655 5.441658 24 C 2.543135 6.207199 6.646900 4.946488 5.920756 25 C 3.989145 7.223411 7.692513 6.401159 7.377778 26 C 4.705534 8.067163 9.025984 7.372895 8.336021 27 C 6.079397 9.153005 10.065448 8.703566 9.673148 28 C 6.767381 9.479327 9.953879 9.170858 10.148351 29 C 6.299371 8.779854 8.768522 8.418906 9.386868 30 C 4.984022 7.642300 7.559715 7.035224 8.002664 31 C 8.196889 10.735688 11.208228 10.596914 11.574269 32 H 7.352888 6.855824 5.488288 4.584377 3.633605 33 H 7.406306 7.251614 2.738815 4.923658 4.573850 34 H 3.017565 2.587170 4.483234 2.439531 2.839176 35 H 6.323519 2.660116 4.490076 6.026405 6.366981 36 H 3.733695 5.620059 3.025013 3.327067 4.060256 37 H 2.444612 6.691431 8.093982 5.282511 6.154452 38 H 4.431330 8.049527 9.365119 7.234469 8.165467 39 H 6.775212 9.893600 11.078159 9.497934 10.455000 40 H 7.123122 9.273956 8.908753 9.031062 9.981114 41 H 4.918678 7.252328 6.638473 6.581628 7.521680 42 H 5.266909 6.498102 2.223533 3.351837 3.512755 43 H 4.665855 6.966093 3.798181 2.600910 2.690014 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630493 6.149496 0.000000 10 N 15.697900 14.237298 13.665174 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830427 15.431199 12 C 1.321376 2.197950 1.339522 7.200317 14.602133 13 C 3.608930 2.433202 1.453663 4.892741 12.324656 14 C 4.483040 2.890080 2.442423 3.774821 11.368302 15 C 4.963378 3.794688 3.314493 3.603611 10.970718 16 C 5.585523 4.287730 4.230709 4.023527 11.126850 17 C 6.164385 5.232169 5.153736 4.839046 11.390640 18 C 6.426686 5.894829 5.519314 5.128225 11.275949 19 C 5.684500 5.397049 4.753038 5.074187 11.463774 20 C 4.800737 4.314340 3.552988 4.521234 11.461419 21 C 5.792191 4.352697 3.768338 2.409340 9.945685 22 C 7.090197 5.402069 5.044532 1.299123 8.870242 23 C 9.187200 7.247674 7.169184 2.303243 7.766044 24 C 9.309597 7.570409 7.251779 1.377659 6.860224 25 C 10.640518 8.983625 8.579257 2.458654 5.385782 26 C 11.816806 10.045140 9.752277 3.743101 4.826367 27 C 13.051642 11.345171 10.984101 4.878496 3.505824 28 C 13.232056 11.694468 11.182962 5.072196 2.591193 29 C 12.201626 10.805724 10.184582 4.220037 3.506217 30 C 10.874578 9.433741 8.845824 2.835889 4.827380 31 C 14.590986 13.099022 12.550879 6.472158 1.157537 32 H 2.150582 2.099981 3.132945 8.588583 16.195404 33 H 2.149282 3.226970 2.128908 7.345155 14.520286 34 H 5.902473 4.280332 4.497670 4.099460 11.200167 35 H 7.457824 6.976113 6.602727 5.589929 11.059557 36 H 6.045328 4.895744 4.043620 2.567241 9.705318 37 H 10.040563 8.017726 8.055547 3.346330 7.734265 38 H 11.856911 9.961027 9.810001 4.102909 5.626877 39 H 13.959588 12.182831 11.890980 5.843219 3.488405 40 H 12.520644 11.278797 10.552372 4.848624 3.489117 41 H 10.099753 8.806449 8.111249 2.457614 5.643988 42 H 3.934570 3.309163 2.068808 4.954472 12.124063 43 H 4.151351 2.778110 2.083264 5.080743 12.382775 11 12 13 14 15 11 C 0.000000 12 C 2.092971 0.000000 13 C 3.481935 2.538563 0.000000 14 C 4.070648 3.611879 1.516220 0.000000 15 C 4.718983 4.143504 2.696370 1.568589 0.000000 16 C 5.113909 5.056275 3.897927 2.589578 1.478073 17 C 5.829645 5.736870 4.983513 3.819722 2.449174 18 C 6.391182 5.867991 5.300514 4.368453 2.816436 19 C 5.870286 4.958918 4.503424 3.885664 2.438447 20 C 4.940243 3.920623 3.176372 2.672745 1.468493 21 C 5.499509 4.799422 2.594251 1.467143 1.580625 22 C 6.622652 6.176572 3.871229 2.616974 2.687337 23 C 8.503061 8.397565 6.064584 4.789245 4.902420 24 C 8.808497 8.382390 6.024998 4.833167 4.740289 25 C 10.210793 9.654761 7.302008 6.185052 5.971925 26 C 11.291954 10.882123 8.500160 7.339159 7.180334 27 C 12.584542 12.072390 9.698201 8.585096 8.353832 28 C 12.902371 12.175138 9.860150 8.844140 8.506576 29 C 11.976965 11.099659 8.855922 7.920900 7.521903 30 C 10.613087 9.796613 7.529131 6.552896 6.196913 31 C 14.298757 13.510409 11.216664 10.236568 9.861873 32 H 1.080594 3.137307 4.464573 4.891817 5.498602 33 H 3.151066 1.079891 2.879851 4.054653 4.431316 34 H 5.195047 5.484109 4.174881 2.766676 2.218302 35 H 7.446222 6.914711 6.345703 5.379082 3.814328 36 H 5.972216 4.901538 2.750744 2.174611 2.208838 37 H 9.268505 9.315134 7.001872 5.728357 5.882268 38 H 11.217498 11.003526 8.619381 7.404023 7.348905 39 H 13.432273 13.013675 10.622263 9.482030 9.285898 40 H 12.407135 11.372974 9.224525 8.393374 7.923616 41 H 9.941853 8.980692 6.798140 5.919338 5.502339 42 H 4.148823 2.668353 1.085107 2.174890 2.908727 43 H 3.893032 3.180700 1.092693 2.116958 3.558556 16 17 18 19 20 16 C 0.000000 17 C 1.344295 0.000000 18 C 2.411824 1.445842 0.000000 19 C 2.773678 2.379250 1.349351 0.000000 20 C 2.436718 2.723665 2.344945 1.333759 0.000000 21 C 2.638919 3.743667 4.085139 3.663997 2.647612 22 C 3.118258 4.180317 4.713505 4.635789 3.879620 23 C 4.785142 5.672024 6.422413 6.699607 6.157447 24 C 4.861117 5.630686 6.082511 6.238136 5.773469 25 C 6.105925 6.701684 6.968150 7.142265 6.826960 26 C 7.153055 7.720627 8.097021 8.396143 8.116551 27 C 8.357928 8.824215 9.068158 9.361718 9.172754 28 C 8.656317 9.037879 9.060023 9.245595 9.128822 29 C 7.821305 8.191717 8.072499 8.128964 8.010017 30 C 6.520163 6.991712 6.968966 7.001939 6.781221 31 C 10.015651 10.325473 10.264306 10.451641 10.404264 32 H 5.660897 6.307234 6.993900 6.625122 5.796039 33 H 5.513228 6.101528 5.983766 4.897272 3.913778 34 H 1.081343 2.108061 3.394754 3.854863 3.427244 35 H 3.307876 2.181356 1.088688 2.160296 3.324065 36 H 3.477683 4.397857 4.405492 3.727481 2.718265 37 H 5.621244 6.458027 7.295501 7.673812 7.171049 38 H 7.187894 7.815860 8.373651 8.754075 8.424513 39 H 9.204707 9.663039 9.977666 10.338722 10.159309 40 H 8.325618 8.618036 8.322236 8.283392 8.230827 41 H 5.995294 6.456420 6.290834 6.173991 5.936566 42 H 4.305125 5.236858 5.259087 4.253134 2.952753 43 H 4.680167 5.869704 6.284266 5.536271 4.206477 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890036 2.424744 0.000000 24 C 3.615466 2.219618 1.365250 0.000000 25 C 4.864361 3.588334 2.539002 1.474580 0.000000 26 C 6.102843 4.727133 3.023479 2.507537 1.399453 27 C 7.283247 5.975495 4.405851 3.776806 2.419851 28 C 7.447444 6.306958 5.211231 4.269050 2.794590 29 C 6.478740 5.512735 4.953613 3.762284 2.420079 30 C 5.120230 4.128693 3.772897 2.484471 1.398645 31 C 8.823044 7.722868 6.621268 5.702693 4.228245 32 H 6.330658 7.342095 9.051107 9.478504 10.911197 33 H 5.010105 6.458041 8.786688 8.608775 9.785519 34 H 2.951583 3.071695 4.320674 4.694725 6.029009 35 H 4.933449 5.378314 6.852974 6.430355 7.137017 36 H 1.084755 2.125739 4.475438 3.908235 4.940333 37 H 4.931681 3.482982 1.079537 2.208889 2.944557 38 H 6.306961 4.852587 2.723938 2.737075 2.160598 39 H 8.228585 6.869412 5.064060 4.650091 3.401975 40 H 6.932300 6.144325 5.894656 4.629265 3.402393 41 H 4.458233 3.726394 4.039279 2.674033 2.143600 42 H 2.759886 4.148380 6.474877 6.207041 7.351688 43 H 3.058628 4.074498 6.036218 6.089130 7.363511 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406270 1.398528 0.000000 29 C 2.783595 2.421192 1.397479 0.000000 30 C 2.409093 2.783359 2.406085 1.384272 0.000000 31 C 3.716868 2.452451 1.433655 2.452479 3.717531 32 H 11.925737 13.247165 13.642971 12.775540 11.401207 33 H 11.073742 12.194074 12.174496 11.022688 9.774938 34 H 6.933767 8.210644 8.679538 7.984241 6.664354 35 H 8.201076 9.059526 8.984504 8.029334 7.051763 36 H 6.271290 7.330438 7.305508 6.206320 4.917090 37 H 2.911543 4.247097 5.288990 5.314839 4.316066 38 H 1.083643 2.128511 3.381969 3.867163 3.397585 39 H 2.144347 1.083713 2.155336 3.403042 3.867068 40 H 3.867439 3.403165 2.154235 1.083849 2.145694 41 H 3.387092 3.865825 3.390267 2.143684 1.082514 42 H 8.632300 9.740789 9.748140 8.641275 7.375100 43 H 8.489850 9.695997 9.919842 8.982835 7.668655 31 32 33 34 35 31 C 0.000000 32 H 15.053539 0.000000 33 H 13.461255 4.166534 0.000000 34 H 10.069700 5.609389 6.086324 0.000000 35 H 10.103114 8.014704 6.976130 4.187840 0.000000 36 H 8.619591 6.899833 4.881129 3.960606 5.188695 37 H 6.628229 9.737479 9.759343 5.031229 7.670927 38 H 4.579064 11.772659 11.295469 6.809001 8.528130 39 H 2.673693 14.052015 13.176388 8.977818 9.943827 40 H 2.673784 13.254231 11.195591 8.607798 8.223710 41 H 4.593419 10.782215 8.884618 6.286144 6.423626 42 H 11.050745 5.198770 2.576538 4.790066 6.250749 43 H 11.275448 4.796842 3.545770 4.768521 7.314950 36 37 38 39 40 36 H 0.000000 37 H 5.545819 0.000000 38 H 6.634611 2.242916 0.000000 39 H 8.333997 4.693362 2.450718 0.000000 40 H 6.514895 6.336647 4.950986 4.298104 0.000000 41 H 4.098378 4.790099 4.290026 4.949538 2.475243 42 H 2.494902 7.476213 8.882640 10.717738 8.887769 43 H 3.195344 6.906492 8.553535 10.580627 9.397016 41 42 43 41 H 0.000000 42 H 6.536556 0.000000 43 H 7.012123 1.774582 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203023 0.0637701 0.0616457 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4788909629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000144 -0.000073 0.000051 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1930 31. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 -0.000000622 -0.000000239 2 9 0.000002091 0.000003366 -0.000000123 3 9 0.000002947 -0.000000426 -0.000000328 4 8 0.000000342 0.000002675 -0.000001504 5 1 0.000000266 0.000000355 0.000000761 6 7 0.000001484 0.000000705 0.000002593 7 7 -0.000001121 -0.000001089 0.000000848 8 7 0.000001821 -0.000001524 0.000001963 9 7 -0.000000122 0.000000844 -0.000000396 10 7 -0.000003434 0.000005483 0.000012013 11 6 0.000001340 0.000001353 -0.000000170 12 6 -0.000000778 0.000001088 -0.000004674 13 6 0.000001427 0.000001163 -0.000000915 14 6 -0.000003828 -0.000008210 0.000001309 15 6 0.000003573 0.000005790 0.000001328 16 6 -0.000000541 0.000000615 -0.000000454 17 6 -0.000000865 -0.000002736 -0.000000148 18 6 0.000002255 0.000004959 0.000000102 19 6 0.000001824 0.000000721 0.000001408 20 6 -0.000001978 -0.000003210 0.000000597 21 6 0.000001973 0.000002225 -0.000003790 22 6 -0.000002057 -0.000000174 0.000000941 23 6 -0.000001626 -0.000000981 -0.000001096 24 6 -0.000000633 -0.000000754 -0.000000052 25 6 -0.000000855 -0.000000926 -0.000000469 26 6 -0.000001736 -0.000001064 -0.000000018 27 6 -0.000001939 -0.000001862 0.000000152 28 6 0.000000433 0.000001326 -0.000000442 29 6 0.000000363 0.000000000 -0.000000661 30 6 0.000000031 0.000001461 0.000000810 31 6 0.000001354 -0.000008103 -0.000012639 32 1 0.000000026 0.000000043 0.000000899 33 1 0.000001640 -0.000001187 0.000001762 34 1 0.000000311 0.000001249 -0.000000344 35 1 0.000000773 0.000000565 -0.000000386 36 1 0.000000573 -0.000001736 0.000001593 37 1 -0.000001485 0.000000893 -0.000000732 38 1 -0.000001486 0.000000734 -0.000000555 39 1 -0.000001423 -0.000000066 -0.000000915 40 1 0.000000191 -0.000000803 0.000000255 41 1 -0.000000087 -0.000000868 0.000000533 42 1 0.000000549 -0.000000729 0.000000585 43 1 -0.000001235 -0.000000542 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012639 RMS 0.000002457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013778 RMS 0.000001128 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= -1.81D-09 DEPred=-1.37D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.93D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00045 0.00176 0.00297 0.00698 0.01045 Eigenvalues --- 0.01326 0.01463 0.01531 0.01655 0.01804 Eigenvalues --- 0.01855 0.01887 0.01952 0.02095 0.02114 Eigenvalues --- 0.02120 0.02169 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02259 0.02381 Eigenvalues --- 0.02406 0.02457 0.02521 0.02544 0.02602 Eigenvalues --- 0.02855 0.03531 0.04364 0.04676 0.05406 Eigenvalues --- 0.05575 0.05641 0.05849 0.06487 0.07025 Eigenvalues --- 0.08548 0.08766 0.09294 0.10186 0.12381 Eigenvalues --- 0.13052 0.15365 0.15859 0.15960 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16065 0.16175 Eigenvalues --- 0.16622 0.17744 0.18403 0.20566 0.21126 Eigenvalues --- 0.22033 0.22744 0.22880 0.22990 0.23722 Eigenvalues --- 0.23970 0.24183 0.24380 0.24461 0.24998 Eigenvalues --- 0.25056 0.25725 0.25979 0.26058 0.28267 Eigenvalues --- 0.29245 0.30176 0.30683 0.31691 0.32481 Eigenvalues --- 0.33267 0.33854 0.34423 0.35002 0.35068 Eigenvalues --- 0.35273 0.35322 0.35336 0.35407 0.35476 Eigenvalues --- 0.35486 0.35608 0.35725 0.35825 0.35971 Eigenvalues --- 0.36013 0.36404 0.36783 0.40431 0.42187 Eigenvalues --- 0.42754 0.43870 0.44398 0.46070 0.46474 Eigenvalues --- 0.46920 0.47910 0.48390 0.49100 0.49804 Eigenvalues --- 0.50101 0.51098 0.51771 0.52549 0.53584 Eigenvalues --- 0.55397 0.56349 0.57847 0.58990 0.60917 Eigenvalues --- 0.64945 0.68658 1.43782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.24767631D-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= 4.46023755D-04 Quartic linear search produced a step of 0.32041. Iteration 1 RMS(Cart)= 0.00017003 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 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54118 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85486 R6 2.60593 -0.00000 -0.00000 -0.00001 -0.00001 2.60592 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55830 R8 2.49704 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00001 2.53133 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18743 0.00001 0.00000 0.00001 0.00001 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96420 -0.00000 0.00001 0.00001 0.00001 2.96422 R22 2.77250 -0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79315 0.00000 0.00000 0.00000 0.00001 2.79316 R24 2.77505 -0.00000 0.00000 -0.00001 -0.00000 2.77505 R25 2.98695 -0.00000 -0.00002 -0.00001 -0.00002 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73224 0.00000 0.00000 0.00000 0.00001 2.73225 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 -0.00000 2.52043 R32 2.79169 0.00000 0.00000 0.00000 0.00001 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64283 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70922 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86979 -0.00000 -0.00000 -0.00000 -0.00001 1.86979 A3 1.79680 -0.00000 0.00000 0.00000 0.00000 1.79681 A4 1.79621 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90793 0.00000 -0.00000 0.00000 -0.00000 1.90793 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28023 0.00000 -0.00000 0.00000 0.00000 2.28023 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00001 2.15946 A11 2.12591 -0.00000 -0.00000 -0.00001 -0.00001 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A13 2.21206 0.00000 -0.00000 0.00000 0.00000 2.21206 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87377 -0.00000 -0.00000 -0.00000 -0.00001 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97119 0.00000 0.00000 0.00000 0.00001 1.97120 A22 2.00466 0.00000 0.00000 0.00000 0.00001 2.00466 A23 2.00672 0.00000 0.00000 0.00001 0.00001 2.00673 A24 2.12692 -0.00000 0.00000 -0.00001 -0.00000 2.12691 A25 2.10852 -0.00000 -0.00000 -0.00001 -0.00001 2.10851 A26 2.03132 -0.00000 -0.00000 -0.00000 -0.00001 2.03131 A27 2.15129 0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94738 0.00000 -0.00000 -0.00000 -0.00000 1.94738 A29 2.08074 -0.00000 -0.00000 -0.00000 -0.00001 2.08074 A30 2.10284 0.00000 0.00001 0.00001 0.00002 2.10286 A31 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10733 0.00000 0.00000 0.00000 0.00001 2.10733 A35 2.07236 -0.00000 -0.00000 -0.00000 -0.00001 2.07235 A36 2.08718 -0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03577 -0.00000 -0.00001 -0.00000 -0.00001 2.03576 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A39 2.17160 0.00000 0.00000 0.00001 0.00001 2.17161 A40 2.12659 -0.00000 0.00001 -0.00000 0.00001 2.12660 A41 2.05311 -0.00000 0.00000 0.00000 0.00000 2.05311 A42 2.11295 0.00000 0.00000 -0.00000 0.00000 2.11295 A43 2.10980 0.00000 -0.00001 0.00000 -0.00001 2.10979 A44 2.18937 -0.00000 -0.00000 -0.00000 -0.00001 2.18936 A45 2.02612 0.00000 -0.00000 0.00000 -0.00000 2.02612 A46 2.14611 0.00000 -0.00001 -0.00000 -0.00001 2.14611 A47 1.92951 0.00000 0.00001 0.00001 0.00002 1.92953 A48 1.94103 -0.00000 0.00000 -0.00001 -0.00000 1.94102 A49 1.98897 0.00000 -0.00000 0.00000 0.00000 1.98897 A50 2.19484 -0.00000 -0.00000 -0.00000 -0.00000 2.19484 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93378 A53 2.10015 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24923 -0.00000 0.00000 -0.00000 -0.00000 2.24923 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 -0.00000 -0.00000 -0.00000 2.12012 A59 2.08869 -0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14157 0.00000 0.00000 0.00001 0.00002 3.14158 A77 3.14181 0.00000 -0.00000 0.00002 0.00001 3.14183 D1 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12497 0.00000 -0.00001 0.00001 0.00000 3.12498 D3 -0.00772 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-0.00003 -0.00001 -3.02768 D22 1.18546 -0.00000 0.00002 -0.00003 -0.00002 1.18545 D23 2.25215 -0.00000 0.00002 -0.00006 -0.00005 2.25211 D24 0.09524 -0.00000 0.00001 -0.00006 -0.00005 0.09519 D25 -1.97482 -0.00000 0.00001 -0.00007 -0.00005 -1.97487 D26 -0.00781 -0.00000 -0.00000 -0.00000 -0.00000 -0.00781 D27 -3.12523 -0.00000 0.00000 -0.00001 -0.00000 -3.12524 D28 0.00166 -0.00000 0.00000 -0.00000 0.00000 0.00166 D29 -3.14066 0.00000 0.00000 -0.00001 -0.00001 -3.14067 D30 1.15059 -0.00000 -0.00000 -0.00002 -0.00002 1.15056 D31 -1.34843 -0.00000 -0.00001 -0.00002 -0.00004 -1.34847 D32 -2.65707 0.00000 -0.00000 -0.00001 -0.00002 -2.65708 D33 -3.01773 -0.00000 -0.00000 -0.00002 -0.00002 -3.01775 D34 0.76644 -0.00000 -0.00001 -0.00002 -0.00003 0.76641 D35 -0.54220 0.00000 -0.00000 -0.00001 -0.00001 -0.54221 D36 -0.92280 -0.00000 -0.00001 -0.00002 -0.00002 -0.92282 D37 2.86137 -0.00000 -0.00002 -0.00002 -0.00004 2.86133 D38 1.55273 0.00000 -0.00000 -0.00001 -0.00002 1.55272 D39 -0.03786 0.00000 -0.00000 0.00001 0.00001 -0.03786 D40 -2.56366 0.00000 0.00002 0.00002 0.00004 -2.56363 D41 2.44992 0.00000 0.00001 0.00001 0.00002 2.44994 D42 -0.07588 0.00000 0.00003 0.00002 0.00005 -0.07583 D43 0.10080 -0.00000 -0.00000 0.00000 0.00000 0.10080 D44 2.67444 -0.00000 -0.00001 -0.00001 -0.00003 2.67442 D45 -2.36216 -0.00000 -0.00000 -0.00000 -0.00001 -2.36216 D46 0.21149 -0.00000 -0.00001 -0.00002 -0.00003 0.21145 D47 -2.85101 0.00000 0.00001 0.00000 0.00002 -2.85099 D48 0.30504 -0.00000 0.00002 0.00000 0.00002 0.30506 D49 -0.25555 -0.00000 -0.00000 -0.00000 -0.00001 -0.25555 D50 2.90050 -0.00000 0.00000 -0.00000 -0.00000 2.90050 D51 2.32411 0.00000 0.00001 0.00001 0.00002 2.32413 D52 -0.80303 0.00000 0.00002 0.00001 0.00003 -0.80300 D53 0.02723 0.00000 -0.00000 0.00000 -0.00000 0.02723 D54 3.04038 0.00000 -0.00002 0.00000 -0.00001 3.04036 D55 -2.52429 0.00000 0.00002 0.00001 0.00003 -2.52426 D56 0.48886 0.00000 0.00001 0.00001 0.00002 0.48888 D57 1.18730 0.00000 0.00001 0.00001 0.00001 1.18731 D58 -2.08274 0.00000 -0.00001 0.00001 -0.00000 -2.08274 D59 -0.21596 0.00000 -0.00000 -0.00000 -0.00000 -0.21596 D60 -2.56737 0.00000 -0.00001 -0.00001 -0.00001 -2.56738 D61 2.31307 0.00000 0.00001 0.00000 0.00002 2.31309 D62 -0.03834 0.00000 0.00001 0.00000 0.00001 -0.03833 D63 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20423 D65 -0.02330 0.00000 -0.00001 -0.00000 -0.00001 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92276 D67 -2.85011 0.00000 0.00000 0.00000 0.00000 -2.85011 D68 0.46635 -0.00000 0.00001 -0.00001 -0.00001 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00001 0.48310 D70 -2.48363 -0.00000 0.00001 -0.00002 -0.00001 -2.48364 D71 -0.25609 0.00000 0.00000 0.00001 0.00001 -0.25607 D72 2.69836 0.00000 -0.00001 0.00002 0.00002 2.69838 D73 2.76930 -0.00000 -0.00002 -0.00001 -0.00003 2.76926 D74 -0.23942 -0.00000 -0.00001 -0.00002 -0.00002 -0.23944 D75 -0.08957 0.00000 0.00005 -0.00003 0.00002 -0.08955 D76 3.02481 0.00000 0.00004 -0.00003 0.00002 3.02483 D77 1.24983 0.00000 0.00005 -0.00003 0.00003 1.24986 D78 -1.91898 0.00000 0.00004 -0.00002 0.00002 -1.91895 D79 -2.68640 0.00000 0.00006 -0.00002 0.00004 -2.68636 D80 0.42798 0.00000 0.00005 -0.00001 0.00004 0.42802 D81 0.00522 0.00000 -0.00000 0.00000 0.00000 0.00522 D82 -3.13559 0.00000 0.00000 0.00001 0.00002 -3.13557 D83 3.13974 0.00000 -0.00000 -0.00003 -0.00003 3.13971 D84 -0.00106 -0.00000 0.00000 -0.00002 -0.00002 -0.00108 D85 3.13930 -0.00000 -0.00001 -0.00028 -0.00029 3.13901 D86 -0.00231 -0.00000 -0.00001 -0.00028 -0.00029 -0.00260 D87 -0.00312 -0.00000 -0.00001 -0.00029 -0.00030 -0.00342 D88 3.13846 -0.00000 -0.00001 -0.00029 -0.00031 3.13816 D89 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 D90 0.00006 -0.00000 -0.00000 -0.00004 -0.00004 0.00002 D91 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00001 D92 -3.14152 -0.00000 -0.00000 -0.00003 -0.00004 -3.14156 D93 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14136 D94 0.00011 -0.00000 0.00000 0.00001 0.00001 0.00013 D95 0.00020 0.00000 0.00000 0.00001 0.00001 0.00022 D96 -3.14149 -0.00000 0.00000 0.00001 0.00001 -3.14148 D97 -0.00018 -0.00000 0.00000 0.00001 0.00001 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14137 0.00000 0.00000 0.00002 0.00003 3.14139 D100 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D104 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D105 0.00010 0.00000 -0.00000 -0.00001 -0.00001 0.00010 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D112 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000947 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-6.103837D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736123 5.274927 7.320835 2 9 0 -1.123009 7.876732 3.771796 3 9 0 3.835527 9.718905 3.966114 4 8 0 3.139483 5.676855 4.877790 5 1 0 3.375712 5.429623 3.957732 6 7 0 5.315357 7.409283 0.968879 7 7 0 4.492614 6.003567 2.517685 8 7 0 4.995995 7.113677 3.109458 9 7 0 2.017704 7.547275 8.472123 10 7 0 -0.450719 9.375459 15.436454 11 6 0 4.704471 6.231008 1.235803 12 6 0 5.476749 7.937737 2.169178 13 6 0 4.934609 7.259116 4.554524 14 6 0 3.531319 6.986414 5.059837 15 6 0 2.381273 8.044125 4.921511 16 6 0 1.045406 7.519549 4.567978 17 6 0 0.091988 8.346652 4.105349 18 6 0 0.284455 9.777030 4.191620 19 6 0 1.559815 10.217599 4.181775 20 6 0 2.589978 9.395358 4.385713 21 6 0 3.041096 7.614172 6.291953 22 6 0 2.292133 6.927109 7.364060 23 6 0 1.092573 5.481225 8.896989 24 6 0 1.334407 6.743333 9.357973 25 6 0 0.942924 7.293608 10.668823 26 6 0 0.245089 6.523149 11.605782 27 6 0 -0.115465 7.053121 12.831611 28 6 0 0.219910 8.374825 13.142269 29 6 0 0.916696 9.154822 12.215423 30 6 0 1.272114 8.614057 10.991717 31 6 0 -0.151236 8.928498 14.411545 32 1 0 4.408269 5.522889 0.475201 33 1 0 5.924671 8.892963 2.399557 34 1 0 0.838209 6.466218 4.697840 35 1 0 -0.579215 10.397431 4.424896 36 1 0 3.648444 8.419324 6.691393 37 1 0 0.583808 4.666120 9.389087 38 1 0 -0.022816 5.497262 11.382034 39 1 0 -0.655857 6.448150 13.550234 40 1 0 1.176451 10.179106 12.456461 41 1 0 1.811800 9.211872 10.268397 42 1 0 5.280235 8.255144 4.811289 43 1 0 5.595911 6.520709 5.014316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247828 0.000000 3 F 5.950680 5.293245 0.000000 4 O 2.845950 4.922552 4.201643 0.000000 5 H 3.744682 5.124588 4.313866 0.981547 0.000000 6 N 7.596956 7.037572 4.062964 4.797429 4.076091 7 N 5.585643 6.051179 4.041466 2.740037 1.910659 8 N 5.634134 6.201867 2.977879 2.939064 2.486146 9 N 2.562872 5.662658 5.322084 4.204294 5.168013 10 N 9.352000 11.779745 12.249839 11.749664 12.726832 11 C 6.837601 6.564998 4.513878 4.002543 3.133164 12 C 6.900899 6.791827 3.015816 4.232137 3.728796 13 C 4.671166 6.139124 2.757674 2.414649 2.476562 14 C 3.356192 4.910650 2.958933 1.378993 1.913751 15 C 3.720407 3.691864 2.415063 2.486114 2.958615 16 C 3.618513 2.337415 3.603358 2.806539 3.189125 17 C 4.741099 1.344731 3.989555 4.124525 4.394734 18 C 5.671706 2.401736 3.558701 5.043159 5.339525 19 C 5.857882 3.584032 2.339673 4.857792 5.125660 20 C 5.130493 4.058250 1.353565 3.790958 4.065415 21 C 2.869429 4.874413 3.235823 2.400570 3.214468 22 C 1.743766 5.046716 4.660712 2.909068 3.875523 23 C 1.714928 6.075760 7.056576 4.514651 5.441659 24 C 2.543133 6.207162 6.646938 4.946485 5.920757 25 C 3.989143 7.223372 7.692563 6.401158 7.377780 26 C 4.705530 8.066921 9.025997 7.372896 8.336022 27 C 6.079391 9.152799 10.065474 8.703565 9.673147 28 C 6.767375 9.479308 9.953947 9.170853 10.148350 29 C 6.299368 8.780020 8.768630 8.418901 9.386870 30 C 4.984022 7.642482 7.559820 7.035221 8.002668 31 C 8.196882 10.735680 11.208303 10.596910 11.574269 32 H 7.352860 6.855884 5.488266 4.584355 3.633579 33 H 7.406287 7.251590 2.738759 4.923643 4.573819 34 H 3.017536 2.587177 4.483226 2.439536 2.839227 35 H 6.323551 2.660108 4.490081 6.026414 6.367009 36 H 3.733685 5.620073 3.025072 3.327061 4.060246 37 H 2.444616 6.691428 8.094008 5.282505 6.154453 38 H 4.431325 8.049101 9.365092 7.234471 8.165466 39 H 6.775207 9.893277 11.078164 9.497935 10.455001 40 H 7.123121 9.274257 8.908898 9.031058 9.981118 41 H 4.918677 7.252691 6.638624 6.581621 7.521683 42 H 5.266900 6.498097 2.223532 3.351838 3.512738 43 H 4.665829 6.966099 3.798175 2.600917 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247609 0.000000 8 N 2.184366 1.354966 0.000000 9 N 8.197087 6.630502 6.149504 0.000000 10 N 15.697905 14.237303 13.665181 7.611654 0.000000 11 C 1.353796 1.319028 2.091572 7.830428 15.431204 12 C 1.321374 2.197952 1.339525 7.200318 14.602141 13 C 3.608929 2.433203 1.453663 4.892745 12.324653 14 C 4.483029 2.890089 2.442427 3.774824 11.368304 15 C 4.963384 3.794736 3.314520 3.603594 10.970718 16 C 5.585531 4.287791 4.230741 4.023491 11.126840 17 C 6.164389 5.232230 5.153767 4.839019 11.390651 18 C 6.426684 5.894887 5.519342 5.128223 11.275994 19 C 5.684491 5.397089 4.753055 5.074187 11.463823 20 C 4.800723 4.314371 3.553000 4.521245 11.461462 21 C 5.792181 4.352706 3.768342 2.409346 9.945693 22 C 7.090185 5.402074 5.044534 1.299123 8.870242 23 C 9.187179 7.247665 7.169179 2.303246 7.766042 24 C 9.309585 7.570408 7.251781 1.377660 6.860225 25 C 10.640511 8.983627 8.579263 2.458656 5.385782 26 C 11.816791 10.045145 9.752300 3.743102 4.826372 27 C 13.051632 11.345176 10.984122 4.878496 3.505832 28 C 13.232055 11.694471 11.182968 5.072195 2.591196 29 C 12.201635 10.805727 10.184574 4.220038 3.506215 30 C 10.874585 9.433743 8.845815 2.835892 4.827377 31 C 14.590988 13.099026 12.550886 6.472157 1.157541 32 H 2.150584 2.099977 3.132944 8.588579 16.195405 33 H 2.149281 3.226972 2.128909 7.345156 14.520298 34 H 5.902489 4.280397 4.497705 4.099403 11.200128 35 H 7.457819 6.976170 6.602756 5.589940 11.059627 36 H 6.045325 4.895748 4.043621 2.567252 9.705329 37 H 10.040539 8.017712 8.055537 3.346332 7.734259 38 H 11.856885 9.961031 9.810035 4.102908 5.626885 39 H 13.959573 12.182838 11.891012 5.843219 3.488416 40 H 12.520663 11.278800 10.552357 4.848627 3.489110 41 H 10.099767 8.806448 8.111223 2.457617 5.643985 42 H 3.934569 3.309164 2.068808 4.954482 12.124070 43 H 4.151366 2.778105 2.083265 5.080731 12.382741 11 12 13 14 15 11 C 0.000000 12 C 2.092971 0.000000 13 C 3.481936 2.538566 0.000000 14 C 4.070646 3.611872 1.516222 0.000000 15 C 4.719014 4.143504 2.696376 1.568596 0.000000 16 C 5.113951 5.056276 3.897936 2.589580 1.478076 17 C 5.829686 5.736865 4.983519 3.819724 2.449177 18 C 6.391219 5.867980 5.300521 4.368463 2.816442 19 C 5.870309 4.958900 4.503420 3.885663 2.438440 20 C 4.940256 3.920603 3.176368 2.672747 1.468491 21 C 5.499510 4.799414 2.594246 1.467143 1.580613 22 C 6.622649 6.176565 3.871228 2.616973 2.687326 23 C 8.503044 8.397553 6.064581 4.789240 4.902411 24 C 8.808488 8.382385 6.024999 4.833166 4.740273 25 C 10.210790 9.654762 7.302013 6.185053 5.971911 26 C 11.291940 10.882133 8.500205 7.339163 7.180260 27 C 12.584531 12.072401 9.698239 8.585101 8.353769 28 C 12.902371 12.175144 9.860150 8.844141 8.506569 29 C 11.976978 11.099659 8.855885 7.920900 7.521954 30 C 10.613099 9.796610 7.529090 6.552895 6.196972 31 C 14.298760 13.510418 11.216663 10.236570 9.861869 32 H 1.080594 3.137307 4.464570 4.891812 5.498638 33 H 3.151066 1.079891 2.879854 4.054645 4.431303 34 H 5.195094 5.484118 4.174891 2.766675 2.218303 35 H 7.446257 6.914699 6.345713 5.379097 3.814337 36 H 5.972218 4.901537 2.750730 2.174610 2.208841 37 H 9.268483 9.315119 7.001864 5.728350 5.882265 38 H 11.217470 11.003538 8.619460 7.404028 7.348776 39 H 13.432255 13.013691 10.622324 9.482036 9.285804 40 H 12.407158 11.372972 9.224462 8.393374 7.923712 41 H 9.941874 8.980681 6.798054 5.919334 5.502465 42 H 4.148823 2.668355 1.085107 2.174893 2.908721 43 H 3.893039 3.180720 1.092691 2.116953 3.558554 16 17 18 19 20 16 C 0.000000 17 C 1.344295 0.000000 18 C 2.411828 1.445845 0.000000 19 C 2.773670 2.379243 1.349349 0.000000 20 C 2.436716 2.723664 2.344949 1.333757 0.000000 21 C 2.638906 3.743662 4.085147 3.663997 2.647618 22 C 3.118236 4.180304 4.713513 4.635791 3.879629 23 C 4.785115 5.672007 6.422422 6.699612 6.157457 24 C 4.861079 5.630657 6.082510 6.238137 5.773480 25 C 6.105888 6.701656 6.968151 7.142273 6.826977 26 C 7.152902 7.720434 8.096857 8.396031 8.116495 27 C 8.357799 8.824053 9.068024 9.361631 9.172714 28 C 8.656293 9.037869 9.060047 9.245626 9.128854 29 C 7.821388 8.191861 8.072688 8.129120 8.010124 30 C 6.520259 6.991872 6.969168 7.002102 6.781334 31 C 10.015633 10.325473 10.264341 10.451683 10.404303 32 H 5.660947 6.307288 6.993949 6.625155 5.796059 33 H 5.513215 6.101505 5.983737 4.897237 3.913744 34 H 1.081342 2.108062 3.394758 3.854854 3.427241 35 H 3.307880 2.181357 1.088688 2.160301 3.324075 36 H 3.477686 4.397873 4.405526 3.727512 2.718300 37 H 5.621230 6.458026 7.295525 7.673826 7.171065 38 H 7.187635 7.815520 8.373344 8.753858 8.424391 39 H 9.204516 9.662786 9.977439 10.338567 10.159229 40 H 8.325778 8.618296 8.322555 8.283651 8.230996 41 H 5.995506 6.456742 6.291217 6.174297 5.936767 42 H 4.305122 5.236852 5.259082 4.253121 2.952741 43 H 4.680170 5.869706 6.284268 5.536261 4.206468 21 22 23 24 25 21 C 0.000000 22 C 1.477301 0.000000 23 C 3.890042 2.424746 0.000000 24 C 3.615471 2.219618 1.365250 0.000000 25 C 4.864368 3.588334 2.539000 1.474580 0.000000 26 C 6.102849 4.727131 3.023474 2.507536 1.399454 27 C 7.283253 5.975492 4.405844 3.776804 2.419849 28 C 7.447450 6.306955 5.211225 4.269047 2.794587 29 C 6.478748 5.512735 4.953610 3.762284 2.420078 30 C 5.120240 4.128696 3.772898 2.484473 1.398647 31 C 8.823051 7.722866 6.621260 5.702690 4.228241 32 H 6.330657 7.342087 9.051082 9.478489 10.911186 33 H 5.010095 6.458034 8.786680 8.608774 9.785524 34 H 2.951560 3.071653 4.320621 4.694662 6.028945 35 H 4.933466 5.378333 6.852998 6.430368 7.137034 36 H 1.084755 2.125739 4.475439 3.908243 4.940346 37 H 4.931686 3.482984 1.079536 2.208887 2.944551 38 H 6.306964 4.852583 2.723931 2.737073 2.160598 39 H 8.228591 6.869409 5.064054 4.650089 3.401974 40 H 6.932312 6.144328 5.894655 4.629266 3.402393 41 H 4.458242 3.726397 4.039279 2.674034 2.143600 42 H 2.759882 4.148382 6.474881 6.207050 7.351702 43 H 3.058610 4.074482 6.036202 6.089116 7.363498 26 27 28 29 30 26 C 0.000000 27 C 1.383302 0.000000 28 C 2.406269 1.398530 0.000000 29 C 2.783598 2.421196 1.397480 0.000000 30 C 2.409098 2.783362 2.406083 1.384270 0.000000 31 C 3.716865 2.452450 1.433655 2.452479 3.717529 32 H 11.925704 13.247137 13.642965 12.775556 11.401223 33 H 11.073763 12.194096 12.174507 11.022686 9.774931 34 H 6.933592 8.210492 8.679485 7.984286 6.664412 35 H 8.200894 9.059378 8.984549 8.029580 7.052020 36 H 6.271325 7.330470 7.305520 6.206312 4.917077 37 H 2.911533 4.247084 5.288978 5.314832 4.316063 38 H 1.083642 2.128509 3.381968 3.867164 3.397588 39 H 2.144347 1.083713 2.155337 3.403045 3.867071 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387095 3.865827 3.390266 2.143683 1.082513 42 H 8.632360 9.740841 9.748150 8.641244 7.375062 43 H 8.489919 9.696049 9.919816 8.982736 7.668549 31 32 33 34 35 31 C 0.000000 32 H 15.053536 0.000000 33 H 13.461269 4.166536 0.000000 34 H 10.069653 5.609445 6.086320 0.000000 35 H 10.103173 8.014751 6.976099 4.187843 0.000000 36 H 8.619604 6.899835 4.881127 3.960594 5.188740 37 H 6.628216 9.737449 9.759331 5.031190 7.670968 38 H 4.579062 11.772603 11.295498 6.808722 8.527778 39 H 2.673692 14.051973 13.176420 8.977608 9.943565 40 H 2.673785 13.254267 11.195582 8.607912 8.224115 41 H 4.593418 10.782251 8.884596 6.286303 6.424096 42 H 11.050756 5.198769 2.576540 4.790065 6.250748 43 H 11.275418 4.796843 3.545791 4.768527 7.314955 36 37 38 39 40 36 H 0.000000 37 H 5.545817 0.000000 38 H 6.634659 2.242906 0.000000 39 H 8.334040 4.693351 2.450718 0.000000 40 H 6.514874 6.336641 4.950989 4.298107 0.000000 41 H 4.098335 4.790096 4.290027 4.949540 2.475244 42 H 2.494893 7.476213 8.882733 10.717816 8.887706 43 H 3.195302 6.906468 8.553676 10.580726 9.396861 41 42 43 41 H 0.000000 42 H 6.536467 0.000000 43 H 7.011934 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203026 0.0637699 0.0616457 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4787901402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000199 -0.000153 0.000102 Rot= 1.000000 0.000003 -0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001289 -0.000001374 -0.000000033 2 9 0.000001173 0.000002222 -0.000000150 3 9 0.000002274 -0.000000150 -0.000000036 4 8 0.000000718 0.000000804 -0.000002951 5 1 -0.000000473 -0.000000754 0.000000886 6 7 0.000001871 0.000001444 -0.000000572 7 7 -0.000000479 0.000000626 0.000000561 8 7 0.000001251 -0.000000591 0.000000979 9 7 -0.000000209 0.000000045 0.000000136 10 7 -0.000001679 0.000001477 0.000003766 11 6 0.000000469 -0.000000743 0.000001851 12 6 -0.000000257 -0.000000983 -0.000000855 13 6 0.000000141 0.000000555 -0.000000752 14 6 -0.000003628 -0.000003474 0.000001721 15 6 0.000003404 0.000003188 -0.000000931 16 6 -0.000000619 0.000001883 -0.000000186 17 6 0.000000076 -0.000001267 -0.000000264 18 6 0.000002094 0.000002797 -0.000000228 19 6 0.000001699 0.000002449 0.000000302 20 6 -0.000001175 -0.000002403 0.000001729 21 6 0.000002245 0.000000784 -0.000000337 22 6 -0.000001108 0.000000152 0.000000210 23 6 -0.000000235 0.000000347 -0.000001650 24 6 -0.000001342 -0.000000047 0.000000103 25 6 -0.000000513 0.000000022 -0.000000338 26 6 -0.000000906 -0.000000290 -0.000001593 27 6 -0.000001676 0.000000245 0.000001128 28 6 -0.000000626 -0.000000247 -0.000000119 29 6 -0.000000169 0.000000471 0.000000643 30 6 -0.000000360 -0.000001608 -0.000000240 31 6 0.000000220 -0.000003437 -0.000004326 32 1 0.000000114 0.000000382 0.000000100 33 1 0.000001222 -0.000000754 0.000001570 34 1 0.000000109 0.000000832 -0.000000699 35 1 0.000001403 0.000000992 0.000000268 36 1 0.000000180 -0.000000806 0.000001174 37 1 -0.000001483 0.000000377 -0.000000820 38 1 -0.000001510 0.000000215 -0.000000645 39 1 -0.000001355 0.000000026 -0.000000835 40 1 -0.000000021 -0.000001089 0.000000308 41 1 0.000000119 -0.000000548 0.000000060 42 1 0.000000472 -0.000000666 0.000000675 43 1 -0.000000142 -0.000001103 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004326 RMS 0.000001329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004474 RMS 0.000000564 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= -7.44D-10 DEPred=-6.10D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.39D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00193 0.00284 0.00597 0.01057 Eigenvalues --- 0.01298 0.01464 0.01530 0.01676 0.01805 Eigenvalues --- 0.01855 0.01888 0.01936 0.02089 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02227 0.02235 0.02240 0.02298 0.02379 Eigenvalues --- 0.02410 0.02457 0.02529 0.02556 0.02601 Eigenvalues --- 0.02853 0.03539 0.04217 0.04672 0.05436 Eigenvalues --- 0.05596 0.05687 0.05810 0.06482 0.07088 Eigenvalues --- 0.08583 0.08624 0.09194 0.10101 0.12364 Eigenvalues --- 0.13049 0.14977 0.15862 0.15949 0.15973 Eigenvalues --- 0.16000 0.16002 0.16010 0.16018 0.16142 Eigenvalues --- 0.16652 0.17764 0.18703 0.20418 0.21125 Eigenvalues --- 0.22038 0.22791 0.22853 0.22955 0.23756 Eigenvalues --- 0.23964 0.24129 0.24372 0.24610 0.25001 Eigenvalues --- 0.25078 0.25698 0.25936 0.26096 0.28535 Eigenvalues --- 0.29351 0.29975 0.30960 0.31905 0.32463 Eigenvalues --- 0.33240 0.33818 0.34442 0.35007 0.35057 Eigenvalues --- 0.35250 0.35325 0.35340 0.35412 0.35476 Eigenvalues --- 0.35494 0.35599 0.35740 0.35816 0.35974 Eigenvalues --- 0.36047 0.36484 0.36678 0.40405 0.42212 Eigenvalues --- 0.42754 0.43542 0.44548 0.46029 0.46597 Eigenvalues --- 0.46923 0.47869 0.48294 0.49420 0.49850 Eigenvalues --- 0.50103 0.51287 0.51729 0.52755 0.53782 Eigenvalues --- 0.55695 0.56365 0.58390 0.60456 0.61481 Eigenvalues --- 0.64955 0.68636 1.34239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.83870723D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07314 -0.07314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85486 -0.00000 0.00000 -0.00000 -0.00000 1.85486 R6 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R7 2.55830 0.00000 -0.00000 0.00000 0.00000 2.55830 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96422 -0.00000 0.00000 0.00000 0.00000 2.96422 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77505 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00001 2.98692 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73225 0.00000 0.00000 0.00000 0.00001 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52043 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64459 -0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86979 0.00000 -0.00000 0.00001 0.00001 1.86979 A3 1.79681 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90793 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28023 0.00000 0.00000 0.00000 0.00000 2.28023 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15947 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A13 2.21206 0.00000 0.00000 0.00000 0.00000 2.21206 A14 2.14514 -0.00000 -0.00000 -0.00000 -0.00000 2.14514 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 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2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05311 -0.00000 0.00000 0.00000 0.00000 2.05311 A42 2.11295 -0.00000 0.00000 -0.00000 -0.00000 2.11295 A43 2.10979 0.00000 -0.00000 0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 -0.00000 -0.00000 -0.00000 2.18936 A45 2.02612 0.00000 -0.00000 0.00001 0.00001 2.02612 A46 2.14611 0.00000 -0.00000 -0.00001 -0.00001 2.14610 A47 1.92953 -0.00000 0.00000 0.00001 0.00001 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19484 0.00000 -0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93378 0.00000 -0.00000 0.00000 0.00000 1.93378 A53 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24923 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12012 0.00000 -0.00000 0.00000 -0.00000 2.12012 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 A77 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12498 -0.00000 0.00000 -0.00001 -0.00001 3.12496 D3 -0.00772 0.00000 -0.00000 0.00000 0.00000 -0.00772 D4 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D5 -0.81336 0.00000 0.00000 0.00001 0.00001 -0.81334 D6 1.73274 -0.00000 0.00000 0.00001 0.00001 1.73275 D7 2.95367 0.00000 0.00000 0.00001 0.00001 2.95368 D8 -0.00818 0.00000 -0.00000 0.00000 0.00000 -0.00818 D9 3.13402 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13209 -0.00000 -0.00000 -0.00001 -0.00001 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D13 3.12641 0.00000 -0.00000 0.00000 -0.00000 3.12641 D14 0.00526 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 0.00000 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0.00001 0.00001 3.04037 D55 -2.52426 0.00000 0.00000 0.00003 0.00003 -2.52423 D56 0.48888 0.00000 0.00000 0.00001 0.00001 0.48889 D57 1.18731 0.00000 0.00000 0.00003 0.00003 1.18734 D58 -2.08274 0.00000 -0.00000 0.00002 0.00002 -2.08272 D59 -0.21596 0.00000 -0.00000 0.00001 0.00001 -0.21596 D60 -2.56738 0.00000 -0.00000 0.00001 0.00000 -2.56738 D61 2.31309 0.00000 0.00000 0.00000 0.00001 2.31309 D62 -0.03833 0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13289 0.00000 -0.00000 0.00000 0.00000 3.13289 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20423 D65 -0.02330 0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92276 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00001 0.00001 -0.25607 D72 2.69838 -0.00000 0.00000 0.00000 0.00000 2.69839 D73 2.76926 -0.00000 -0.00000 -0.00003 -0.00003 2.76923 D74 -0.23944 -0.00000 -0.00000 -0.00001 -0.00002 -0.23946 D75 -0.08955 0.00000 0.00000 0.00006 0.00007 -0.08948 D76 3.02483 0.00000 0.00000 0.00005 0.00005 3.02487 D77 1.24986 0.00000 0.00000 0.00006 0.00006 1.24992 D78 -1.91895 0.00000 0.00000 0.00004 0.00005 -1.91891 D79 -2.68636 0.00000 0.00000 0.00007 0.00007 -2.68629 D80 0.42802 0.00000 0.00000 0.00005 0.00005 0.42807 D81 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00107 D85 3.13901 0.00000 -0.00002 0.00002 -0.00000 3.13900 D86 -0.00260 0.00000 -0.00002 0.00002 -0.00000 -0.00260 D87 -0.00342 -0.00000 -0.00002 0.00001 -0.00001 -0.00343 D88 3.13816 -0.00000 -0.00002 0.00001 -0.00001 3.13815 D89 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D91 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D92 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D100 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D104 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D105 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.900065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736214 5.274896 7.320862 2 9 0 -1.123023 7.876793 3.771909 3 9 0 3.835536 9.718884 3.966062 4 8 0 3.139480 5.676852 4.877772 5 1 0 3.375704 5.429620 3.957712 6 7 0 5.315332 7.409262 0.968849 7 7 0 4.492589 6.003559 2.517668 8 7 0 4.995987 7.113666 3.109433 9 7 0 2.017717 7.547270 8.472118 10 7 0 -0.450810 9.375488 15.436403 11 6 0 4.704438 6.230992 1.235784 12 6 0 5.476737 7.937719 2.169144 13 6 0 4.934612 7.259110 4.554498 14 6 0 3.531327 6.986404 5.059828 15 6 0 2.381294 8.044135 4.921531 16 6 0 1.045409 7.519576 4.568029 17 6 0 0.091990 8.346692 4.105430 18 6 0 0.284477 9.777071 4.191700 19 6 0 1.559843 10.217619 4.181824 20 6 0 2.590001 9.395362 4.385724 21 6 0 3.041133 7.614162 6.291955 22 6 0 2.292171 6.927097 7.364066 23 6 0 1.092646 5.481197 8.897008 24 6 0 1.334435 6.743321 9.357974 25 6 0 0.942926 7.293602 10.668813 26 6 0 0.245101 6.523137 11.605775 27 6 0 -0.115477 7.053114 12.831594 28 6 0 0.219860 8.374831 13.142238 29 6 0 0.916635 9.154835 12.215389 30 6 0 1.272078 8.614064 10.991694 31 6 0 -0.151313 8.928509 14.411503 32 1 0 4.408219 5.522873 0.475190 33 1 0 5.924674 8.892938 2.399521 34 1 0 0.838205 6.466247 4.697891 35 1 0 -0.579181 10.397478 4.425003 36 1 0 3.648500 8.419297 6.691401 37 1 0 0.583902 4.666086 9.389116 38 1 0 -0.022776 5.497241 11.382037 39 1 0 -0.655861 6.448139 13.550220 40 1 0 1.176360 10.179129 12.456416 41 1 0 1.811755 9.211883 10.268370 42 1 0 5.280236 8.255140 4.811257 43 1 0 5.595920 6.520708 5.014289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247873 0.000000 3 F 5.950703 5.293232 0.000000 4 O 2.845947 4.922561 4.201635 0.000000 5 H 3.744682 5.124619 4.313849 0.981547 0.000000 6 N 7.596951 7.037624 4.062934 4.797422 4.076081 7 N 5.585626 6.051217 4.041435 2.740024 1.910645 8 N 5.634122 6.201897 2.977855 2.939060 2.486142 9 N 2.562873 5.662580 5.322116 4.204300 5.168020 10 N 9.352001 11.779575 12.249874 11.749671 12.726838 11 C 6.837591 6.565051 4.513845 4.002530 3.133150 12 C 6.900894 6.791863 3.015792 4.232134 3.728790 13 C 4.671148 6.139130 2.757664 2.414652 2.476566 14 C 3.356184 4.910652 2.958938 1.378991 1.913754 15 C 3.720430 3.691866 2.415062 2.486120 2.958629 16 C 3.618548 2.337415 3.603349 2.806547 3.189150 17 C 4.741140 1.344730 3.989545 4.124532 4.394759 18 C 5.671752 2.401736 3.558696 5.043167 5.339547 19 C 5.857915 3.584030 2.339672 4.857794 5.125671 20 C 5.130519 4.058247 1.353566 3.790957 4.065418 21 C 2.869430 4.874403 3.235848 2.400575 3.214475 22 C 1.743767 5.046689 4.660738 2.909073 3.875529 23 C 1.714927 6.075748 7.056604 4.514650 5.441659 24 C 2.543133 6.207092 6.646969 4.946489 5.920762 25 C 3.989142 7.223264 7.692598 6.401163 7.377785 26 C 4.705529 8.066821 9.026031 7.372900 8.336025 27 C 6.079390 9.152677 10.065510 8.703570 9.673151 28 C 6.767373 9.479158 9.953984 9.170859 10.148355 29 C 6.299368 8.779861 8.768668 8.418909 9.386878 30 C 4.984022 7.642341 7.559857 7.035229 8.002676 31 C 8.196880 10.735516 11.208340 10.596916 11.574274 32 H 7.352845 6.855942 5.488229 4.584336 3.633559 33 H 7.406283 7.251623 2.738747 4.923642 4.573814 34 H 3.017567 2.587180 4.483215 2.439543 2.839253 35 H 6.323598 2.660103 4.490082 6.026421 6.367031 36 H 3.733673 5.620070 3.025125 3.327064 4.060251 37 H 2.444616 6.691431 8.094035 5.282504 6.154453 38 H 4.431324 8.049029 9.365123 7.234473 8.165466 39 H 6.775206 9.893162 11.078199 9.497939 10.455003 40 H 7.123121 9.274081 8.908937 9.031068 9.981128 41 H 4.918677 7.252545 6.638662 6.581630 7.521692 42 H 5.266884 6.498086 2.223524 3.351841 3.512741 43 H 4.665796 6.966109 3.798166 2.600928 2.690015 6 7 8 9 10 6 N 0.000000 7 N 2.247609 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630498 6.149512 0.000000 10 N 15.697915 14.237303 13.665197 7.611653 0.000000 11 C 1.353796 1.319028 2.091572 7.830427 15.431203 12 C 1.321373 2.197951 1.339525 7.200330 14.602162 13 C 3.608930 2.433201 1.453662 4.892755 12.324677 14 C 4.483033 2.890083 2.442430 3.774826 11.368309 15 C 4.963400 3.794743 3.314528 3.603572 10.970681 16 C 5.585563 4.287812 4.230760 4.023439 11.126753 17 C 6.164432 5.232259 5.153790 4.838953 11.390522 18 C 6.426725 5.894911 5.519362 5.128169 11.275871 19 C 5.684521 5.397102 4.753065 5.074154 11.463745 20 C 4.800735 4.314371 3.553002 4.521235 11.461432 21 C 5.792186 4.352701 3.768341 2.409350 9.945695 22 C 7.090189 5.402067 5.044535 1.299123 8.870242 23 C 9.187177 7.247651 7.169173 2.303247 7.766044 24 C 9.309588 7.570401 7.251785 1.377661 6.860226 25 C 10.640518 8.983623 8.579272 2.458657 5.385783 26 C 11.816795 10.045138 9.752306 3.743103 4.826376 27 C 13.051638 11.345171 10.984132 4.878498 3.505837 28 C 13.232065 11.694469 11.182982 5.072195 2.591198 29 C 12.201648 10.805729 10.184592 4.220038 3.506212 30 C 10.874597 9.433744 8.845831 2.835893 4.827375 31 C 14.590999 13.099025 12.550902 6.472156 1.157544 32 H 2.150585 2.099975 3.132943 8.588571 16.195391 33 H 2.149282 3.226970 2.128907 7.345173 14.520328 34 H 5.902516 4.280418 4.497722 4.099347 11.200039 35 H 7.457863 6.976195 6.602775 5.589875 11.059469 36 H 6.045337 4.895745 4.043623 2.567263 9.705344 37 H 10.040535 8.017697 8.055530 3.346332 7.734260 38 H 11.856885 9.961020 9.810035 4.102909 5.626890 39 H 13.959577 12.182831 11.891019 5.843221 3.488424 40 H 12.520681 11.278806 10.552379 4.848628 3.489104 41 H 10.099782 8.806452 8.111241 2.457616 5.643981 42 H 3.934570 3.309162 2.068808 4.954494 12.124100 43 H 4.151366 2.778110 2.083265 5.080743 12.382777 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481935 2.538567 0.000000 14 C 4.070644 3.611879 1.516224 0.000000 15 C 4.719027 4.143516 2.696370 1.568597 0.000000 16 C 5.113981 5.056299 3.897939 2.589581 1.478078 17 C 5.829729 5.736895 4.983522 3.819725 2.449178 18 C 6.391257 5.868007 5.300519 4.368467 2.816444 19 C 5.870334 4.958919 4.503412 3.885664 2.438438 20 C 4.940263 3.920611 3.176359 2.672749 1.468489 21 C 5.499510 4.799419 2.594240 1.467143 1.580610 22 C 6.622646 6.176571 3.871227 2.616971 2.687321 23 C 8.503034 8.397554 6.064575 4.789235 4.902416 24 C 8.808483 8.382394 6.025006 4.833166 4.740260 25 C 10.210786 9.654776 7.302027 6.185056 5.971889 26 C 11.291933 10.882144 8.500216 7.339164 7.180242 27 C 12.584526 12.072416 9.698255 8.585103 8.353747 28 C 12.902369 12.175163 9.860171 8.844145 8.506537 29 C 11.976980 11.099682 8.855911 7.920907 7.521918 30 C 10.613100 9.796631 7.529113 6.552901 6.196939 31 C 14.298758 13.510439 11.216687 10.236574 9.861835 32 H 1.080594 3.137307 4.464568 4.891806 5.498649 33 H 3.151066 1.079891 2.879851 4.054653 4.431314 34 H 5.195122 5.484138 4.174894 2.766671 2.218303 35 H 7.446298 6.914727 6.345710 5.379098 3.814337 36 H 5.972222 4.901548 2.750721 2.174613 2.208846 37 H 9.268472 9.315117 7.001856 5.728345 5.882274 38 H 11.217460 11.003544 8.619465 7.404026 7.348766 39 H 13.432248 13.013704 10.622338 9.482037 9.285784 40 H 12.407163 11.373000 9.224493 8.393383 7.923671 41 H 9.941878 8.980704 6.798080 5.919341 5.502427 42 H 4.148822 2.668357 1.085107 2.174894 2.908703 43 H 3.893042 3.180719 1.092691 2.116953 3.558547 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411830 1.445848 0.000000 19 C 2.773667 2.379243 1.349348 0.000000 20 C 2.436713 2.723662 2.344950 1.333757 0.000000 21 C 2.638898 3.743653 4.085144 3.663995 2.647623 22 C 3.118216 4.180282 4.713501 4.635785 3.879633 23 C 4.785110 5.672001 6.422429 6.699621 6.157470 24 C 4.861037 5.630603 6.082470 6.238115 5.773477 25 C 6.105828 6.701574 6.968082 7.142233 6.826966 26 C 7.152849 7.720361 8.096799 8.395998 8.116487 27 C 8.357736 8.823963 9.067948 9.361587 9.172702 28 C 8.656214 9.037756 9.059943 9.245563 9.128832 29 C 7.821302 8.191738 8.072570 8.129046 8.010097 30 C 6.520180 6.991761 6.969064 7.002037 6.781311 31 C 10.015549 10.325350 10.264227 10.451612 10.404278 32 H 5.660976 6.307332 6.993990 6.625181 5.796065 33 H 5.513236 6.101534 5.983763 4.897257 3.913755 34 H 1.081342 2.108062 3.394761 3.854851 3.427237 35 H 3.307879 2.181357 1.088687 2.160303 3.324078 36 H 3.477685 4.397873 4.405532 3.727523 2.718321 37 H 5.621234 6.458032 7.295544 7.673843 7.171082 38 H 7.187598 7.815469 8.373309 8.753840 8.424390 39 H 9.204458 9.662703 9.977370 10.338528 10.159219 40 H 8.325684 8.618158 8.322418 8.283563 8.230962 41 H 5.995422 6.456623 6.291100 6.174221 5.936738 42 H 4.305111 5.236839 5.259062 4.253097 2.952719 43 H 4.680174 5.869709 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890044 2.424747 0.000000 24 C 3.615474 2.219618 1.365250 0.000000 25 C 4.864372 3.588334 2.539000 1.474580 0.000000 26 C 6.102853 4.727132 3.023473 2.507536 1.399455 27 C 7.283258 5.975493 4.405843 3.776805 2.419850 28 C 7.447454 6.306954 5.211223 4.269046 2.794586 29 C 6.478753 5.512736 4.953610 3.762284 2.420078 30 C 5.120244 4.128696 3.772898 2.484473 1.398647 31 C 8.823054 7.722864 6.621257 5.702688 4.228239 32 H 6.330654 7.342079 9.051065 9.478476 10.911173 33 H 5.010102 6.458043 8.786684 8.608787 9.785545 34 H 2.951549 3.071626 4.320607 4.694612 6.028880 35 H 4.933460 5.378317 6.853003 6.430318 7.136947 36 H 1.084755 2.125739 4.475436 3.908249 4.940357 37 H 4.931688 3.482985 1.079536 2.208886 2.944548 38 H 6.306967 4.852583 2.723930 2.737073 2.160598 39 H 8.228595 6.869410 5.064053 4.650090 3.401974 40 H 6.932316 6.144329 5.894655 4.629266 3.402394 41 H 4.458246 3.726397 4.039278 2.674033 2.143600 42 H 2.759874 4.148381 6.474877 6.207059 7.351720 43 H 3.058596 4.074477 6.036188 6.089122 7.363516 26 27 28 29 30 26 C 0.000000 27 C 1.383302 0.000000 28 C 2.406268 1.398530 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409099 2.783363 2.406083 1.384270 0.000000 31 C 3.716863 2.452449 1.433654 2.452479 3.717528 32 H 11.925687 13.247120 13.642951 12.775547 11.401215 33 H 11.073781 12.194119 12.174535 11.022718 9.774960 34 H 6.933532 8.210423 8.679402 7.984199 6.664331 35 H 8.200820 9.059280 8.984417 8.029430 7.051890 36 H 6.271333 7.330481 7.305535 6.206332 4.917096 37 H 2.911529 4.247080 5.288974 5.314829 4.316060 38 H 1.083642 2.128509 3.381967 3.867165 3.397588 39 H 2.144347 1.083712 2.155338 3.403046 3.867071 40 H 3.867443 3.403171 2.154236 1.083849 2.145694 41 H 3.387095 3.865828 3.390265 2.143683 1.082513 42 H 8.632375 9.740862 9.748178 8.641275 7.375090 43 H 8.489933 9.696070 9.919846 8.982771 7.668580 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461300 4.166537 0.000000 34 H 10.069565 5.609471 6.086337 0.000000 35 H 10.103025 8.014796 6.976127 4.187843 0.000000 36 H 8.619620 6.899835 4.881141 3.960586 5.188743 37 H 6.628210 9.737431 9.759332 5.031187 7.670986 38 H 4.579060 11.772583 11.295509 6.808676 8.527733 39 H 2.673690 14.051955 13.176440 8.977543 9.943477 40 H 2.673786 13.254260 11.195620 8.607819 8.223940 41 H 4.593417 10.782245 8.884628 6.286219 6.423951 42 H 11.050786 5.198767 2.576540 4.790056 6.250726 43 H 11.275452 4.796846 3.545782 4.768534 7.314948 36 37 38 39 40 36 H 0.000000 37 H 5.545811 0.000000 38 H 6.634663 2.242903 0.000000 39 H 8.334050 4.693347 2.450718 0.000000 40 H 6.514897 6.336638 4.950989 4.298107 0.000000 41 H 4.098358 4.790093 4.290027 4.949540 2.475244 42 H 2.494885 7.476207 8.882742 10.717835 8.887744 43 H 3.195276 6.906450 8.553681 10.580744 9.396904 41 42 43 41 H 0.000000 42 H 6.536498 0.000000 43 H 7.011968 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203041 0.0637702 0.0616457 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4796659438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000024 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1031 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001587 -0.000001057 -0.000000522 2 9 0.000000870 0.000001858 -0.000000294 3 9 0.000001969 0.000000361 0.000000444 4 8 0.000000022 0.000000468 -0.000001674 5 1 -0.000000205 -0.000000142 0.000000570 6 7 0.000001549 0.000001156 -0.000000628 7 7 0.000000085 0.000000245 -0.000000007 8 7 0.000000690 -0.000000084 0.000000402 9 7 -0.000000892 -0.000000250 -0.000000015 10 7 -0.000000229 -0.000001529 -0.000001983 11 6 -0.000000093 -0.000000897 0.000001904 12 6 0.000000584 -0.000001239 0.000000592 13 6 -0.000000338 -0.000000362 -0.000000157 14 6 -0.000001926 -0.000000952 0.000000331 15 6 0.000002013 0.000000747 -0.000001029 16 6 -0.000000293 0.000001801 0.000000056 17 6 0.000000399 0.000000323 -0.000000439 18 6 0.000001934 0.000001512 0.000000425 19 6 0.000001629 0.000001574 0.000000096 20 6 -0.000000471 -0.000000522 0.000000848 21 6 0.000001305 -0.000000466 0.000001046 22 6 -0.000000378 0.000000018 0.000000385 23 6 -0.000000174 0.000000728 -0.000001610 24 6 -0.000000734 0.000000152 0.000000188 25 6 -0.000000568 0.000000217 -0.000000316 26 6 -0.000000693 0.000000061 -0.000001504 27 6 -0.000001265 0.000000809 0.000000533 28 6 -0.000001078 -0.000000927 0.000000119 29 6 -0.000000380 -0.000000072 0.000000794 30 6 -0.000000509 -0.000001896 -0.000000405 31 6 -0.000000960 0.000000280 0.000001563 32 1 0.000000297 0.000000467 -0.000000241 33 1 0.000001084 -0.000000534 0.000001128 34 1 -0.000000006 0.000000605 -0.000000585 35 1 0.000001565 0.000001520 0.000000174 36 1 0.000000353 -0.000000394 0.000000695 37 1 -0.000001565 0.000000111 -0.000000877 38 1 -0.000001612 -0.000000091 -0.000000759 39 1 -0.000001462 -0.000000075 -0.000000726 40 1 0.000000052 -0.000000935 0.000000387 41 1 0.000000225 -0.000000451 0.000000024 42 1 0.000000523 -0.000000792 0.000000743 43 1 0.000000269 -0.000001347 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002151 RMS 0.000000338 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= -2.08D-10 DEPred=-1.90D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.86D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00185 0.00319 0.00525 0.01060 Eigenvalues --- 0.01248 0.01483 0.01531 0.01676 0.01805 Eigenvalues --- 0.01857 0.01891 0.01922 0.02057 0.02096 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02211 Eigenvalues --- 0.02228 0.02235 0.02241 0.02300 0.02410 Eigenvalues --- 0.02434 0.02474 0.02530 0.02565 0.02603 Eigenvalues --- 0.02887 0.03523 0.04024 0.04736 0.05434 Eigenvalues --- 0.05653 0.05719 0.05824 0.06505 0.07141 Eigenvalues --- 0.08538 0.08836 0.09294 0.09899 0.12343 Eigenvalues --- 0.13175 0.14823 0.15864 0.15889 0.15974 Eigenvalues --- 0.16000 0.16003 0.16011 0.16055 0.16131 Eigenvalues --- 0.16650 0.17765 0.18760 0.20315 0.21133 Eigenvalues --- 0.22031 0.22447 0.22892 0.22946 0.23834 Eigenvalues --- 0.23983 0.24151 0.24374 0.24615 0.25011 Eigenvalues --- 0.25074 0.25755 0.25977 0.26155 0.28294 Eigenvalues --- 0.29466 0.29977 0.31001 0.31910 0.32432 Eigenvalues --- 0.33178 0.33484 0.34501 0.35000 0.35065 Eigenvalues --- 0.35282 0.35325 0.35335 0.35415 0.35476 Eigenvalues --- 0.35504 0.35602 0.35753 0.35823 0.35969 Eigenvalues --- 0.36020 0.36244 0.36541 0.40376 0.42202 Eigenvalues --- 0.42756 0.43469 0.44624 0.46039 0.46731 Eigenvalues --- 0.46924 0.47726 0.48209 0.49434 0.49868 Eigenvalues --- 0.50133 0.51459 0.51955 0.52798 0.53646 Eigenvalues --- 0.55599 0.56370 0.57599 0.59450 0.61448 Eigenvalues --- 0.64956 0.67050 1.48456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.55312454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.75307453D-04 Quartic linear search produced a step of 0.34175. Iteration 1 RMS(Cart)= 0.00016210 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85486 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55830 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 0.00000 0.00000 0.00000 2.96422 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79317 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98692 0.00000 -0.00000 -0.00000 -0.00000 2.98692 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61406 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86979 0.00000 0.00000 -0.00000 0.00000 1.86979 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28023 0.00000 0.00000 0.00000 0.00000 2.28023 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15947 -0.00000 0.00000 -0.00000 0.00000 2.15947 A11 2.12590 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21206 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14514 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00467 0.00000 0.00000 0.00000 0.00001 2.00468 A23 2.00674 0.00000 0.00000 0.00001 0.00001 2.00675 A24 2.12690 -0.00000 -0.00000 -0.00000 -0.00001 2.12689 A25 2.10850 -0.00000 -0.00000 -0.00001 -0.00001 2.10849 A26 2.03131 -0.00000 -0.00000 -0.00000 -0.00000 2.03130 A27 2.15129 0.00000 0.00000 0.00000 0.00001 2.15130 A28 1.94738 -0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08073 -0.00000 -0.00000 -0.00001 -0.00001 2.08072 A30 2.10288 -0.00000 0.00000 0.00001 0.00001 2.10289 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 -0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 -0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 -0.00000 0.00000 2.12660 A41 2.05311 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11295 -0.00000 -0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 0.00000 -0.00000 0.00000 -0.00000 2.10979 A44 2.18936 0.00000 -0.00000 0.00000 -0.00000 2.18936 A45 2.02612 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14610 0.00000 -0.00000 -0.00000 -0.00001 2.14609 A47 1.92954 -0.00000 0.00000 0.00001 0.00001 1.92955 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 -0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 -0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93378 0.00000 0.00000 0.00000 0.00000 1.93378 A53 2.10016 -0.00000 0.00000 -0.00000 0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12012 0.00000 -0.00000 0.00000 0.00000 2.12012 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 0.00000 0.00000 0.00001 3.14160 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 0.00000 -0.00000 3.12496 D3 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D4 3.14028 0.00000 -0.00000 0.00003 0.00003 3.14030 D5 -0.81334 0.00000 0.00000 0.00002 0.00002 -0.81332 D6 1.73275 -0.00000 0.00000 0.00002 0.00002 1.73278 D7 2.95368 0.00000 0.00000 0.00002 0.00003 2.95371 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13483 D18 -3.12942 -0.00000 0.00000 0.00000 0.00000 -3.12942 D19 0.01041 -0.00000 0.00000 0.00000 0.00001 0.01042 D20 -0.87075 -0.00000 0.00001 -0.00000 0.00000 -0.87074 D21 -3.02767 -0.00000 0.00001 -0.00000 0.00000 -3.02766 D22 1.18546 -0.00000 0.00000 -0.00000 0.00000 1.18547 D23 2.25212 -0.00000 0.00000 -0.00001 -0.00000 2.25211 D24 0.09520 -0.00000 0.00000 -0.00000 -0.00000 0.09519 D25 -1.97486 -0.00000 0.00000 -0.00000 -0.00000 -1.97486 D26 -0.00782 0.00000 -0.00000 0.00000 -0.00000 -0.00782 D27 -3.12523 0.00000 0.00000 -0.00000 -0.00000 -3.12523 D28 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D30 1.15055 -0.00000 -0.00001 -0.00001 -0.00002 1.15053 D31 -1.34849 -0.00000 -0.00001 -0.00002 -0.00002 -1.34852 D32 -2.65709 -0.00000 -0.00000 -0.00001 -0.00001 -2.65711 D33 -3.01776 -0.00000 -0.00001 -0.00001 -0.00002 -3.01778 D34 0.76638 -0.00000 -0.00001 -0.00002 -0.00002 0.76636 D35 -0.54222 0.00000 -0.00000 -0.00001 -0.00001 -0.54223 D36 -0.92284 0.00000 -0.00001 -0.00001 -0.00002 -0.92286 D37 2.86131 0.00000 -0.00001 -0.00002 -0.00003 2.86128 D38 1.55270 0.00000 -0.00000 -0.00001 -0.00001 1.55269 D39 -0.03784 0.00000 0.00001 0.00001 0.00002 -0.03782 D40 -2.56361 0.00000 0.00001 0.00001 0.00002 -2.56359 D41 2.44996 0.00000 0.00001 0.00001 0.00002 2.44999 D42 -0.07580 0.00000 0.00001 0.00001 0.00002 -0.07578 D43 0.10079 -0.00000 -0.00000 -0.00001 -0.00001 0.10078 D44 2.67440 -0.00000 -0.00001 -0.00001 -0.00001 2.67439 D45 -2.36218 -0.00000 -0.00001 -0.00001 -0.00002 -2.36220 D46 0.21143 0.00000 -0.00001 -0.00001 -0.00002 0.21141 D47 -2.85100 -0.00000 -0.00000 -0.00001 -0.00001 -2.85101 D48 0.30506 -0.00000 -0.00000 -0.00001 -0.00001 0.30505 D49 -0.25556 0.00000 -0.00000 -0.00000 -0.00001 -0.25557 D50 2.90049 0.00000 -0.00000 -0.00000 -0.00001 2.90048 D51 2.32412 -0.00000 -0.00000 -0.00000 -0.00001 2.32412 D52 -0.80301 -0.00000 -0.00000 -0.00000 -0.00001 -0.80301 D53 0.02726 -0.00000 0.00001 0.00001 0.00001 0.02727 D54 3.04037 0.00000 0.00000 0.00001 0.00001 3.04038 D55 -2.52423 -0.00000 0.00001 0.00000 0.00001 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00001 0.48890 D57 1.18734 0.00000 0.00001 0.00001 0.00002 1.18737 D58 -2.08272 0.00000 0.00001 0.00001 0.00002 -2.08271 D59 -0.21596 -0.00000 0.00000 -0.00000 0.00000 -0.21596 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56737 D61 2.31309 -0.00000 0.00000 -0.00001 -0.00000 2.31309 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03833 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D64 -0.20423 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 -0.00000 0.00000 -0.00000 -2.85011 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48309 0.00000 -0.00000 0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48365 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25606 D72 2.69839 -0.00000 0.00000 0.00000 0.00001 2.69839 D73 2.76923 0.00000 -0.00001 -0.00000 -0.00001 2.76922 D74 -0.23946 0.00000 -0.00001 -0.00001 -0.00001 -0.23947 D75 -0.08948 0.00000 0.00002 0.00002 0.00004 -0.08944 D76 3.02487 0.00000 0.00002 0.00003 0.00004 3.02492 D77 1.24992 -0.00000 0.00002 0.00002 0.00004 1.24996 D78 -1.91891 0.00000 0.00002 0.00003 0.00004 -1.91887 D79 -2.68629 -0.00000 0.00002 0.00002 0.00004 -2.68624 D80 0.42807 -0.00000 0.00002 0.00003 0.00004 0.42811 D81 0.00522 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13971 0.00000 -0.00000 -0.00003 -0.00003 3.13968 D84 -0.00107 0.00000 0.00000 -0.00002 -0.00002 -0.00109 D85 3.13900 -0.00000 -0.00000 -0.00028 -0.00029 3.13872 D86 -0.00260 -0.00000 -0.00000 -0.00029 -0.00029 -0.00289 D87 -0.00343 -0.00000 -0.00000 -0.00030 -0.00030 -0.00373 D88 3.13815 -0.00000 -0.00000 -0.00030 -0.00030 3.13785 D89 3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14157 D90 0.00002 -0.00000 -0.00000 -0.00004 -0.00004 -0.00002 D91 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D92 -3.14156 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D93 -3.14136 0.00000 -0.00000 0.00002 0.00002 -3.14135 D94 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D95 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D96 -3.14148 -0.00000 0.00000 0.00001 0.00001 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00001 0.00001 -0.00016 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D100 -0.00014 0.00000 -0.00000 0.00002 0.00002 -0.00012 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14153 -0.00000 0.00000 0.00001 0.00001 -3.14151 D104 0.00023 0.00000 -0.00000 0.00001 0.00001 0.00024 D105 0.00010 0.00000 -0.00000 -0.00001 -0.00001 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000912 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-1.053407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736343 5.274864 7.320905 2 9 0 -1.123062 7.876672 3.772005 3 9 0 3.835446 9.718897 3.965994 4 8 0 3.139538 5.676856 4.877771 5 1 0 3.375779 5.429623 3.957716 6 7 0 5.315309 7.409283 0.968822 7 7 0 4.492633 6.003572 2.517671 8 7 0 4.995989 7.113709 3.109413 9 7 0 2.017719 7.547283 8.472107 10 7 0 -0.450826 9.375509 15.436381 11 6 0 4.704466 6.230992 1.235782 12 6 0 5.476697 7.937767 2.169107 13 6 0 4.934615 7.259175 4.554476 14 6 0 3.531344 6.986419 5.059820 15 6 0 2.381281 8.044121 4.921536 16 6 0 1.045401 7.519521 4.568071 17 6 0 0.091946 8.346606 4.105492 18 6 0 0.284396 9.776993 4.191747 19 6 0 1.559749 10.217574 4.181835 20 6 0 2.589935 9.395346 4.385708 21 6 0 3.041152 7.614172 6.291951 22 6 0 2.292214 6.927095 7.364073 23 6 0 1.092752 5.481173 8.897040 24 6 0 1.334468 6.743321 9.357976 25 6 0 0.942930 7.293611 10.668803 26 6 0 0.244840 6.523241 11.605645 27 6 0 -0.115743 7.053221 12.831463 28 6 0 0.219850 8.374846 13.142220 29 6 0 0.916879 9.154759 12.215486 30 6 0 1.272327 8.613985 10.991793 31 6 0 -0.151327 8.928524 14.411484 32 1 0 4.408272 5.522845 0.475203 33 1 0 5.924597 8.893007 2.399468 34 1 0 0.838233 6.466186 4.697945 35 1 0 -0.579276 10.397374 4.425068 36 1 0 3.648508 8.419319 6.691391 37 1 0 0.584067 4.666041 9.389175 38 1 0 -0.023259 5.497425 11.381808 39 1 0 -0.656334 6.448321 13.549995 40 1 0 1.176799 10.178982 12.456601 41 1 0 1.812200 9.211732 10.268557 42 1 0 5.280197 8.255225 4.811216 43 1 0 5.595957 6.520809 5.014276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247884 0.000000 3 F 5.950722 5.293225 0.000000 4 O 2.845955 4.922568 4.201633 0.000000 5 H 3.744695 5.124657 4.313842 0.981547 0.000000 6 N 7.596953 7.037678 4.062924 4.797412 4.076066 7 N 5.585625 6.051272 4.041432 2.740014 1.910631 8 N 5.634120 6.201930 2.977850 2.939055 2.486131 9 N 2.562875 5.662505 5.322132 4.204311 5.168030 10 N 9.352003 11.779477 12.249891 11.749681 12.726849 11 C 6.837591 6.565118 4.513838 4.002518 3.133134 12 C 6.900893 6.791895 3.015780 4.232126 3.728776 13 C 4.671142 6.139138 2.757664 2.414654 2.476561 14 C 3.356182 4.910653 2.958947 1.378989 1.913752 15 C 3.720444 3.691867 2.415063 2.486124 2.958644 16 C 3.618561 2.337415 3.603346 2.806553 3.189180 17 C 4.741152 1.344729 3.989541 4.124537 4.394791 18 C 5.671767 2.401737 3.558694 5.043173 5.339574 19 C 5.857929 3.584029 2.339672 4.857796 5.125688 20 C 5.130533 4.058245 1.353567 3.790958 4.065426 21 C 2.869432 4.874394 3.235868 2.400579 3.214480 22 C 1.743768 5.046658 4.660758 2.909082 3.875539 23 C 1.714927 6.075708 7.056620 4.514660 5.441672 24 C 2.543134 6.207013 6.646985 4.946500 5.920774 25 C 3.989143 7.223164 7.692613 6.401175 7.377797 26 C 4.705532 8.066526 9.026014 7.372919 8.336042 27 C 6.079393 9.152406 10.065498 8.703588 9.673168 28 C 6.767374 9.479057 9.954001 9.170870 10.148366 29 C 6.299368 8.779934 8.768717 8.418913 9.386884 30 C 4.984021 7.642438 7.559911 7.035231 8.002682 31 C 8.196880 10.735416 11.208358 10.596925 11.574284 32 H 7.352845 6.856024 5.488224 4.584322 3.633542 33 H 7.406279 7.251641 2.738731 4.923633 4.573800 34 H 3.017576 2.587183 4.483210 2.439546 2.839285 35 H 6.323612 2.660100 4.490084 6.026426 6.367058 36 H 3.733666 5.620067 3.025167 3.327066 4.060251 37 H 2.444616 6.691415 8.094054 5.282513 6.154466 38 H 4.431328 8.048570 9.365080 7.234500 8.165488 39 H 6.775210 9.892781 11.078169 9.497962 10.455023 40 H 7.123121 9.274276 8.909012 9.031066 9.981131 41 H 4.918673 7.252816 6.638752 6.581622 7.521691 42 H 5.266877 6.498076 2.223520 3.351841 3.512734 43 H 4.665784 6.966119 3.798165 2.600938 2.690017 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197099 6.630501 6.149517 0.000000 10 N 15.697918 14.237303 13.665199 7.611652 0.000000 11 C 1.353797 1.319027 2.091571 7.830430 15.431203 12 C 1.321372 2.197951 1.339526 7.200335 14.602164 13 C 3.608930 2.433200 1.453662 4.892762 12.324679 14 C 4.483035 2.890084 2.442432 3.774829 11.368309 15 C 4.963415 3.794761 3.314536 3.603551 10.970661 16 C 5.585594 4.287848 4.230781 4.023391 11.126705 17 C 6.164478 5.232306 5.153818 4.838889 11.390448 18 C 6.426771 5.894955 5.519387 5.128109 11.275794 19 C 5.684557 5.397135 4.753084 5.074114 11.463694 20 C 4.800752 4.314389 3.553011 4.521220 11.461413 21 C 5.792190 4.352702 3.768341 2.409351 9.945694 22 C 7.090193 5.402069 5.044537 1.299122 8.870240 23 C 9.187178 7.247650 7.169174 2.303246 7.766046 24 C 9.309592 7.570403 7.251790 1.377661 6.860226 25 C 10.640522 8.983626 8.579278 2.458657 5.385783 26 C 11.816799 10.045152 9.752334 3.743103 4.826378 27 C 13.051641 11.345183 10.984157 4.878498 3.505838 28 C 13.232068 11.694471 11.182986 5.072194 2.591198 29 C 12.201653 10.805721 10.184576 4.220038 3.506211 30 C 10.874601 9.433736 8.845812 2.835892 4.827374 31 C 14.591002 13.099026 12.550905 6.472154 1.157545 32 H 2.150586 2.099974 3.132941 8.588572 16.195391 33 H 2.149283 3.226969 2.128905 7.345176 14.520328 34 H 5.902541 4.280449 4.497739 4.099300 11.199993 35 H 7.457912 6.976239 6.602801 5.589806 11.059373 36 H 6.045344 4.895744 4.043622 2.567269 9.705344 37 H 10.040536 8.017695 8.055529 3.346330 7.734262 38 H 11.856888 9.961044 9.810084 4.102910 5.626892 39 H 13.959581 12.182850 11.891058 5.843221 3.488426 40 H 12.520686 11.278791 10.552347 4.848627 3.489100 41 H 10.099785 8.806431 8.111199 2.457613 5.643981 42 H 3.934570 3.309161 2.068808 4.954500 12.124100 43 H 4.151366 2.778109 2.083265 5.080751 12.382777 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070645 3.611881 1.516225 0.000000 15 C 4.719047 4.143522 2.696365 1.568598 0.000000 16 C 5.114021 5.056317 3.897941 2.589580 1.478079 17 C 5.829786 5.736923 4.983526 3.819726 2.449180 18 C 6.391312 5.868033 5.300520 4.368469 2.816445 19 C 5.870376 4.958939 4.503410 3.885667 2.438436 20 C 4.940285 3.920619 3.176355 2.672752 1.468488 21 C 5.499513 4.799421 2.594233 1.467143 1.580608 22 C 6.622648 6.176574 3.871227 2.616973 2.687316 23 C 8.503034 8.397554 6.064575 4.789233 4.902412 24 C 8.808485 8.382399 6.025012 4.833168 4.740243 25 C 10.210788 9.654782 7.302036 6.185058 5.971867 26 C 11.291932 10.882163 8.500269 7.339174 7.180165 27 C 12.584526 12.072433 9.698301 8.585111 8.353679 28 C 12.902370 12.175167 9.860176 8.844146 8.506516 29 C 11.976983 11.099673 8.855875 7.920902 7.521948 30 C 10.613104 9.796622 7.529071 6.552895 6.196979 31 C 14.298759 13.510442 11.216690 10.236574 9.861814 32 H 1.080593 3.137306 4.464565 4.891806 5.498672 33 H 3.151065 1.079891 2.879849 4.054653 4.431311 34 H 5.195156 5.484152 4.174896 2.766666 2.218303 35 H 7.446355 6.914754 6.345709 5.379100 3.814338 36 H 5.972226 4.901553 2.750710 2.174615 2.208851 37 H 9.268472 9.315117 7.001852 5.728343 5.882279 38 H 11.217457 11.003575 8.619556 7.404042 7.348646 39 H 13.432247 13.013729 10.622409 9.482050 9.285688 40 H 12.407169 11.372982 9.224426 8.393373 7.923738 41 H 9.941883 8.980680 6.797990 5.919325 5.502527 42 H 4.148821 2.668358 1.085107 2.174893 2.908685 43 H 3.893040 3.180720 1.092691 2.116954 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411831 1.445850 0.000000 19 C 2.773666 2.379243 1.349347 0.000000 20 C 2.436711 2.723660 2.344949 1.333757 0.000000 21 C 2.638891 3.743645 4.085138 3.663993 2.647629 22 C 3.118195 4.180256 4.713481 4.635773 3.879634 23 C 4.785089 5.671971 6.422405 6.699608 6.157469 24 C 4.860992 5.630540 6.082412 6.238079 5.773464 25 C 6.105773 6.701494 6.968005 7.142183 6.826946 26 C 7.152687 7.720125 8.096564 8.395834 8.116400 27 C 8.357592 8.823749 9.067730 9.361435 9.172623 28 C 8.656163 9.037677 9.059865 9.245511 9.128813 29 C 7.821348 8.191803 8.072645 8.129109 8.010145 30 C 6.520242 6.991848 6.969162 7.002116 6.781370 31 C 10.015500 10.325274 10.264150 10.451562 10.404260 32 H 5.661023 6.307400 6.994056 6.625231 5.796090 33 H 5.513243 6.101548 5.983775 4.897265 3.913753 34 H 1.081342 2.108062 3.394763 3.854850 3.427234 35 H 3.307879 2.181357 1.088687 2.160305 3.324080 36 H 3.477684 4.397873 4.405536 3.727533 2.718341 37 H 5.621230 6.458022 7.295539 7.673843 7.171089 38 H 7.187345 7.815106 8.372952 8.753590 8.424250 39 H 9.204257 9.662404 9.977065 10.338313 10.159103 40 H 8.325798 8.618326 8.322607 8.283712 8.231060 41 H 5.995590 6.456863 6.291369 6.174433 5.936876 42 H 4.305099 5.236826 5.259045 4.253078 2.952701 43 H 4.680179 5.869715 6.284263 5.536244 4.206450 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539000 1.474580 0.000000 26 C 6.102855 4.727131 3.023476 2.507537 1.399455 27 C 7.283259 5.975493 4.405846 3.776805 2.419850 28 C 7.447453 6.306953 5.211224 4.269046 2.794586 29 C 6.478751 5.512735 4.953610 3.762284 2.420079 30 C 5.120243 4.128695 3.772897 2.484473 1.398647 31 C 8.823053 7.722863 6.621258 5.702687 4.228239 32 H 6.330657 7.342081 9.051063 9.478475 10.911172 33 H 5.010099 6.458043 8.786682 8.608790 9.785549 34 H 2.951539 3.071602 4.320582 4.694566 6.028825 35 H 4.933453 5.378293 6.852973 6.430249 7.136853 36 H 1.084755 2.125739 4.475431 3.908251 4.940362 37 H 4.931688 3.482983 1.079536 2.208884 2.944547 38 H 6.306971 4.852584 2.723934 2.737074 2.160598 39 H 8.228598 6.869410 5.064057 4.650091 3.401975 40 H 6.932314 6.144328 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474876 6.207065 7.351728 43 H 3.058582 4.074473 6.036187 6.089132 7.363529 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406268 1.398530 0.000000 29 C 2.783600 2.421197 1.397480 0.000000 30 C 2.409098 2.783363 2.406082 1.384270 0.000000 31 C 3.716862 2.452447 1.433653 2.452479 3.717527 32 H 11.925674 13.247110 13.642951 12.775557 11.401226 33 H 11.073803 12.194139 12.174537 11.022702 9.774943 34 H 6.933375 8.210286 8.679353 7.984237 6.664383 35 H 8.200534 9.059012 8.984318 8.029520 7.052006 36 H 6.271360 7.330504 7.305537 6.206311 4.917071 37 H 2.911531 4.247083 5.288974 5.314828 4.316058 38 H 1.083641 2.128509 3.381967 3.867166 3.397588 39 H 2.144347 1.083712 2.155337 3.403046 3.867071 40 H 3.867443 3.403170 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390265 2.143684 1.082513 42 H 8.632431 9.740911 9.748182 8.641234 7.375043 43 H 8.490030 9.696153 9.919852 8.982699 7.668499 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461301 4.166537 0.000000 34 H 10.069517 5.609511 6.086341 0.000000 35 H 10.102929 8.014867 6.976140 4.187843 0.000000 36 H 8.619621 6.899839 4.881143 3.960580 5.188745 37 H 6.628209 9.737430 9.759329 5.031179 7.670978 38 H 4.579058 11.772559 11.295548 6.808428 8.527303 39 H 2.673687 14.051937 13.176471 8.977352 9.943101 40 H 2.673786 13.254280 11.195590 8.607917 8.224173 41 H 4.593418 10.782265 8.884590 6.286363 6.424272 42 H 11.050788 5.198765 2.576537 4.790046 6.250707 43 H 11.275455 4.796843 3.545779 4.768541 7.314944 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634708 2.242907 0.000000 39 H 8.334084 4.693351 2.450719 0.000000 40 H 6.514861 6.336637 4.950989 4.298107 0.000000 41 H 4.098300 4.790087 4.290025 4.949540 2.475247 42 H 2.494873 7.476202 8.882837 10.717909 8.887668 43 H 3.195248 6.906442 8.553851 10.580874 9.396776 41 42 43 41 H 0.000000 42 H 6.536396 0.000000 43 H 7.011800 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203043 0.0637702 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4799291247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000216 -0.000163 0.000110 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001403 -0.000000163 -0.000000557 2 9 0.000000406 0.000001524 -0.000000463 3 9 0.000001312 0.000000252 0.000000727 4 8 -0.000000615 -0.000000293 -0.000000658 5 1 -0.000000293 -0.000000183 0.000000037 6 7 0.000000996 0.000000213 -0.000000568 7 7 0.000000653 0.000000235 -0.000000425 8 7 0.000000214 0.000000312 0.000000327 9 7 -0.000000467 -0.000000635 -0.000000055 10 7 0.000000315 -0.000002633 -0.000003905 11 6 -0.000000329 -0.000000936 0.000000976 12 6 0.000001257 -0.000001071 0.000001910 13 6 -0.000000417 -0.000000780 0.000000501 14 6 -0.000000511 0.000001263 0.000000029 15 6 0.000000813 -0.000000631 -0.000001223 16 6 0.000000181 0.000001435 0.000000055 17 6 0.000000948 0.000001954 -0.000000301 18 6 0.000001476 0.000000286 0.000000373 19 6 0.000001416 0.000001249 -0.000000095 20 6 0.000000793 0.000000689 0.000000777 21 6 0.000000717 -0.000001155 0.000001968 22 6 0.000000005 0.000000219 -0.000000332 23 6 -0.000000475 0.000000525 -0.000000868 24 6 -0.000001018 0.000000137 -0.000000091 25 6 -0.000000666 0.000000094 -0.000000157 26 6 -0.000000783 0.000000177 -0.000001169 27 6 -0.000001018 0.000000462 -0.000000272 28 6 -0.000001040 -0.000001333 -0.000000071 29 6 -0.000000324 -0.000000331 0.000000400 30 6 -0.000000448 -0.000001609 -0.000000343 31 6 -0.000001603 0.000002031 0.000004010 32 1 0.000000324 0.000000545 -0.000000400 33 1 0.000001064 -0.000000360 0.000000794 34 1 -0.000000078 0.000000697 -0.000000569 35 1 0.000001742 0.000001835 0.000000275 36 1 0.000000279 -0.000000165 0.000000152 37 1 -0.000001566 -0.000000087 -0.000000822 38 1 -0.000001583 -0.000000244 -0.000000792 39 1 -0.000001527 -0.000000203 -0.000000616 40 1 0.000000067 -0.000000742 0.000000386 41 1 0.000000182 -0.000000371 0.000000112 42 1 0.000000665 -0.000000888 0.000000740 43 1 0.000000336 -0.000001321 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004010 RMS 0.000000990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004420 RMS 0.000000366 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 28 DE= -9.82D-11 DEPred=-1.05D-10 R= 9.32D-01 Trust test= 9.32D-01 RLast= 6.14D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00192 0.00281 0.00497 0.01057 Eigenvalues --- 0.01250 0.01481 0.01530 0.01618 0.01805 Eigenvalues --- 0.01855 0.01890 0.01927 0.02046 0.02095 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02211 Eigenvalues --- 0.02227 0.02235 0.02241 0.02292 0.02405 Eigenvalues --- 0.02422 0.02466 0.02528 0.02566 0.02604 Eigenvalues --- 0.02886 0.03507 0.04159 0.04798 0.05394 Eigenvalues --- 0.05682 0.05758 0.05868 0.06537 0.07184 Eigenvalues --- 0.08536 0.08810 0.09377 0.10145 0.12402 Eigenvalues --- 0.13115 0.14969 0.15820 0.15870 0.15972 Eigenvalues --- 0.16000 0.16003 0.16011 0.16067 0.16116 Eigenvalues --- 0.16574 0.17834 0.18794 0.20321 0.21163 Eigenvalues --- 0.22007 0.22255 0.22888 0.22941 0.23842 Eigenvalues --- 0.23968 0.24159 0.24378 0.24532 0.25003 Eigenvalues --- 0.25067 0.25819 0.26007 0.26207 0.27913 Eigenvalues --- 0.29341 0.30009 0.30660 0.31673 0.32494 Eigenvalues --- 0.33184 0.33447 0.34460 0.34999 0.35070 Eigenvalues --- 0.35288 0.35328 0.35334 0.35410 0.35476 Eigenvalues --- 0.35493 0.35610 0.35740 0.35843 0.35870 Eigenvalues --- 0.35979 0.36226 0.36600 0.40433 0.42211 Eigenvalues --- 0.42757 0.43565 0.44752 0.46054 0.46633 Eigenvalues --- 0.46941 0.47773 0.48237 0.49442 0.49825 Eigenvalues --- 0.50131 0.51229 0.52012 0.52158 0.53331 Eigenvalues --- 0.54929 0.56407 0.56587 0.58817 0.61154 Eigenvalues --- 0.64969 0.67514 1.46555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.21248863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54021 0.45979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 -0.00000 -0.00000 2.96422 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98692 0.00000 0.00000 0.00001 0.00001 2.98692 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86979 0.00000 -0.00000 0.00000 0.00000 1.86979 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28023 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15947 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 0.00000 3.12496 D3 -0.00772 0.00000 -0.00000 0.00000 0.00000 -0.00771 D4 3.14030 0.00000 -0.00001 -0.00000 -0.00001 3.14029 D5 -0.81332 0.00000 -0.00001 0.00001 0.00000 -0.81332 D6 1.73278 0.00000 -0.00001 0.00001 -0.00000 1.73278 D7 2.95371 0.00000 -0.00001 0.00002 0.00000 2.95371 D8 -0.00818 0.00000 -0.00000 0.00000 0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 0.00000 -0.00000 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0.00001 3.04039 D55 -2.52421 -0.00000 -0.00001 -0.00000 -0.00001 -2.52422 D56 0.48890 -0.00000 -0.00001 0.00000 -0.00000 0.48890 D57 1.18737 0.00000 -0.00001 0.00001 0.00000 1.18737 D58 -2.08271 0.00000 -0.00001 0.00001 0.00001 -2.08270 D59 -0.21596 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 -0.00000 -0.00000 0.00001 0.00001 -2.56737 D61 2.31309 -0.00000 0.00000 -0.00001 -0.00001 2.31308 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03833 D63 3.13289 0.00000 -0.00000 0.00000 0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85011 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48309 D70 -2.48365 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25606 -0.00000 -0.00000 -0.00000 -0.00001 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00001 2.69839 D73 2.76922 0.00000 0.00001 0.00001 0.00001 2.76923 D74 -0.23947 0.00000 0.00001 0.00000 0.00001 -0.23946 D75 -0.08944 0.00000 -0.00002 0.00001 -0.00001 -0.08945 D76 3.02492 0.00000 -0.00002 0.00001 -0.00001 3.02491 D77 1.24996 -0.00000 -0.00002 0.00001 -0.00001 1.24995 D78 -1.91887 0.00000 -0.00002 0.00001 -0.00001 -1.91888 D79 -2.68624 -0.00000 -0.00002 0.00000 -0.00002 -2.68626 D80 0.42811 -0.00000 -0.00002 0.00000 -0.00002 0.42810 D81 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13968 -0.00000 0.00001 0.00000 0.00002 3.13970 D84 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D85 3.13872 0.00000 0.00013 0.00000 0.00013 3.13885 D86 -0.00289 0.00000 0.00013 0.00000 0.00013 -0.00276 D87 -0.00373 0.00000 0.00014 0.00000 0.00014 -0.00359 D88 3.13785 0.00000 0.00014 0.00000 0.00014 3.13799 D89 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D90 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 D91 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 D92 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D93 -3.14135 -0.00000 -0.00001 -0.00000 -0.00001 -3.14136 D94 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 D95 0.00023 -0.00000 -0.00001 -0.00000 -0.00001 0.00022 D96 -3.14147 0.00000 -0.00001 0.00000 -0.00000 -3.14147 D97 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 -0.00001 -0.00000 -0.00001 3.14141 D100 -0.00012 -0.00000 -0.00001 0.00000 -0.00001 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14151 -0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.081290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736292 5.274868 7.320884 2 9 0 -1.123051 7.876740 3.772001 3 9 0 3.835487 9.718894 3.966027 4 8 0 3.139514 5.676849 4.877762 5 1 0 3.375755 5.429616 3.957708 6 7 0 5.315311 7.409275 0.968826 7 7 0 4.492622 6.003560 2.517665 8 7 0 4.995986 7.113689 3.109415 9 7 0 2.017724 7.547270 8.472109 10 7 0 -0.450838 9.375514 15.436373 11 6 0 4.704459 6.230986 1.235778 12 6 0 5.476702 7.937749 2.169115 13 6 0 4.934615 7.259143 4.554479 14 6 0 3.531339 6.986407 5.059819 15 6 0 2.381294 8.044124 4.921534 16 6 0 1.045407 7.519548 4.568061 17 6 0 0.091964 8.346653 4.105493 18 6 0 0.284436 9.777035 4.191769 19 6 0 1.559795 10.217600 4.181860 20 6 0 2.589968 9.395353 4.385726 21 6 0 3.041154 7.614158 6.291953 22 6 0 2.292203 6.927087 7.364069 23 6 0 1.092710 5.481178 8.897023 24 6 0 1.334457 6.743316 9.357972 25 6 0 0.942928 7.293605 10.668802 26 6 0 0.244958 6.523195 11.605700 27 6 0 -0.115627 7.053178 12.831516 28 6 0 0.219845 8.374847 13.142217 29 6 0 0.916759 9.154799 12.215428 30 6 0 1.272209 8.614021 10.991737 31 6 0 -0.151334 8.928530 14.411478 32 1 0 4.408261 5.522848 0.475193 33 1 0 5.924605 8.892986 2.399483 34 1 0 0.838224 6.466213 4.697919 35 1 0 -0.579225 10.397426 4.425101 36 1 0 3.648515 8.419298 6.691397 37 1 0 0.583997 4.666056 9.389146 38 1 0 -0.023036 5.497340 11.381913 39 1 0 -0.656123 6.448246 13.550092 40 1 0 1.176587 10.179056 12.456499 41 1 0 1.811993 9.211799 10.268459 42 1 0 5.280214 8.255184 4.811229 43 1 0 5.595945 6.520760 5.014270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247871 0.000000 3 F 5.950719 5.293230 0.000000 4 O 2.845957 4.922569 4.201639 0.000000 5 H 3.744696 5.124662 4.313854 0.981546 0.000000 6 N 7.596954 7.037671 4.062934 4.797413 4.076069 7 N 5.585630 6.051276 4.041446 2.740018 1.910635 8 N 5.634123 6.201925 2.977857 2.939055 2.486132 9 N 2.562875 5.662511 5.322123 4.204310 5.168030 10 N 9.352004 11.779464 12.249871 11.749682 12.726849 11 C 6.837594 6.565120 4.513854 4.002519 3.133137 12 C 6.900894 6.791885 3.015785 4.232125 3.728777 13 C 4.671147 6.139137 2.757668 2.414653 2.476560 14 C 3.356185 4.910653 2.958948 1.378990 1.913754 15 C 3.720441 3.691866 2.415063 2.486122 2.958643 16 C 3.618555 2.337415 3.603348 2.806553 3.189180 17 C 4.741140 1.344729 3.989544 4.124538 4.394796 18 C 5.671750 2.401738 3.558695 5.043172 5.339578 19 C 5.857920 3.584031 2.339672 4.857799 5.125695 20 C 5.130528 4.058245 1.353567 3.790960 4.065432 21 C 2.869432 4.874393 3.235864 2.400579 3.214481 22 C 1.743768 5.046657 4.660752 2.909081 3.875539 23 C 1.714927 6.075703 7.056613 4.514660 5.441672 24 C 2.543135 6.207018 6.646976 4.946501 5.920774 25 C 3.989144 7.223169 7.692601 6.401175 7.377797 26 C 4.705533 8.066621 9.026018 7.372918 8.336042 27 C 6.079395 9.152484 10.065498 8.703588 9.673168 28 C 6.767376 9.479052 9.953983 9.170871 10.148367 29 C 6.299369 8.779848 8.768683 8.418915 9.386885 30 C 4.984022 7.642346 7.559877 7.035233 8.002682 31 C 8.196883 10.735407 11.208339 10.596927 11.574285 32 H 7.352850 6.856031 5.488242 4.584326 3.633548 33 H 7.406277 7.251622 2.738722 4.923630 4.573799 34 H 3.017578 2.587182 4.483212 2.439544 2.839280 35 H 6.323589 2.660103 4.490083 6.026423 6.367061 36 H 3.733670 5.620061 3.025153 3.327068 4.060253 37 H 2.444615 6.691399 8.094046 5.282515 6.154467 38 H 4.431330 8.048748 9.365100 7.234496 8.165488 39 H 6.775212 9.892911 11.078178 9.497960 10.455023 40 H 7.123122 9.274131 8.908963 9.031069 9.981131 41 H 4.918673 7.252643 6.638699 6.581626 7.521692 42 H 5.266881 6.498078 2.223522 3.351840 3.512734 43 H 4.665795 6.966119 3.798169 2.600936 2.690012 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630503 6.149514 0.000000 10 N 15.697914 14.237306 13.665198 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431203 12 C 1.321373 2.197951 1.339525 7.200329 14.602159 13 C 3.608930 2.433198 1.453662 4.892760 12.324680 14 C 4.483034 2.890086 2.442430 3.774828 11.368309 15 C 4.963406 3.794759 3.314528 3.603558 10.970661 16 C 5.585583 4.287848 4.230773 4.023402 11.126705 17 C 6.164472 5.232311 5.153814 4.838895 11.390436 18 C 6.426769 5.894961 5.519384 5.128104 11.275769 19 C 5.684557 5.397143 4.753084 5.074111 11.463674 20 C 4.800751 4.314395 3.553010 4.521217 11.461400 21 C 5.792189 4.352705 3.768340 2.409349 9.945692 22 C 7.090192 5.402071 5.044536 1.299123 8.870240 23 C 9.187177 7.247654 7.169174 2.303245 7.766047 24 C 9.309591 7.570406 7.251788 1.377661 6.860226 25 C 10.640519 8.983628 8.579276 2.458656 5.385784 26 C 11.816798 10.045151 9.752323 3.743103 4.826377 27 C 13.051640 11.345183 10.984147 4.878498 3.505836 28 C 13.232065 11.694474 11.182984 5.072194 2.591197 29 C 12.201647 10.805726 10.184581 4.220037 3.506212 30 C 10.874596 9.433741 8.845819 2.835891 4.827375 31 C 14.590998 13.099029 12.550903 6.472155 1.157544 32 H 2.150586 2.099975 3.132942 8.588575 16.195394 33 H 2.149284 3.226969 2.128905 7.345166 14.520317 34 H 5.902526 4.280442 4.497727 4.099318 11.200004 35 H 7.457912 6.976246 6.602797 5.589796 11.059336 36 H 6.045343 4.895748 4.043623 2.567265 9.705341 37 H 10.040536 8.017700 8.055531 3.346330 7.734264 38 H 11.856890 9.961040 9.810066 4.102910 5.626890 39 H 13.959580 12.182848 11.891043 5.843221 3.488423 40 H 12.520678 11.278798 10.552358 4.848626 3.489103 41 H 10.099778 8.806440 8.111214 2.457612 5.643982 42 H 3.934572 3.309161 2.068808 4.954496 12.124099 43 H 4.151365 2.778102 2.083264 5.080752 12.382788 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070646 3.611878 1.516224 0.000000 15 C 4.719042 4.143511 2.696363 1.568595 0.000000 16 C 5.114016 5.056304 3.897939 2.589580 1.478079 17 C 5.829787 5.736913 4.983526 3.819726 2.449179 18 C 6.391318 5.868026 5.300519 4.368466 2.816443 19 C 5.870383 4.958934 4.503412 3.885667 2.438438 20 C 4.940290 3.920613 3.176356 2.672752 1.468488 21 C 5.499514 4.799417 2.594233 1.467143 1.580612 22 C 6.622649 6.176570 3.871227 2.616973 2.687319 23 C 8.503035 8.397552 6.064576 4.789234 4.902413 24 C 8.808486 8.382395 6.025011 4.833167 4.740248 25 C 10.210789 9.654776 7.302034 6.185057 5.971872 26 C 11.291936 10.882153 8.500248 7.339171 7.180197 27 C 12.584529 12.072424 9.698284 8.585109 8.353706 28 C 12.902371 12.175162 9.860177 8.844146 8.506518 29 C 11.976981 11.099672 8.855892 7.920903 7.521925 30 C 10.613102 9.796621 7.529091 6.552897 6.196952 31 C 14.298760 13.510436 11.216691 10.236574 9.861815 32 H 1.080594 3.137306 4.464565 4.891808 5.498671 33 H 3.151065 1.079891 2.879849 4.054646 4.431294 34 H 5.195144 5.484136 4.174892 2.766666 2.218303 35 H 7.446363 6.914748 6.345706 5.379095 3.814335 36 H 5.972228 4.901550 2.750715 2.174616 2.208850 37 H 9.268474 9.315116 7.001856 5.728344 5.882276 38 H 11.217464 11.003562 8.619519 7.404038 7.348701 39 H 13.432251 13.013717 10.622381 9.482047 9.285728 40 H 12.407164 11.372982 9.224456 8.393375 7.923696 41 H 9.941878 8.980684 6.798030 5.919329 5.502470 42 H 4.148822 2.668359 1.085107 2.174892 2.908686 43 H 3.893034 3.180721 1.092691 2.116955 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773668 2.379245 1.349347 0.000000 20 C 2.436711 2.723661 2.344948 1.333757 0.000000 21 C 2.638894 3.743645 4.085132 3.663991 2.647627 22 C 3.118200 4.180255 4.713472 4.635769 3.879630 23 C 4.785092 5.671966 6.422391 6.699599 6.157463 24 C 4.861002 5.630543 6.082405 6.238074 5.773460 25 C 6.105783 6.701497 6.967997 7.142176 6.826941 26 C 7.152748 7.720202 8.096630 8.395882 8.116427 27 C 8.357642 8.823811 9.067782 9.361472 9.172644 28 C 8.656167 9.037672 9.059846 9.245496 9.128803 29 C 7.821306 8.191730 8.072554 8.129038 8.010102 30 C 6.520194 6.991768 6.969065 7.002042 6.781324 31 C 10.015501 10.325265 10.264127 10.451542 10.404247 32 H 5.661022 6.307406 6.994067 6.625242 5.796098 33 H 5.513224 6.101529 5.983757 4.897248 3.913737 34 H 1.081342 2.108062 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160304 3.324077 36 H 3.477683 4.397867 4.405522 3.727522 2.718332 37 H 5.621225 6.458009 7.295517 7.673829 7.171080 38 H 7.187453 7.815248 8.373082 8.753683 8.424306 39 H 9.204335 9.662507 9.977159 10.338380 10.159142 40 H 8.325722 8.618202 8.322459 8.283597 8.230991 41 H 5.995491 6.456712 6.291191 6.174296 5.936791 42 H 4.305100 5.236828 5.259046 4.253081 2.952705 43 H 4.680179 5.869716 6.284263 5.536247 4.206453 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890042 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398647 31 C 8.823051 7.722864 6.621261 5.702688 4.228240 32 H 6.330660 7.342084 9.051068 9.478480 10.911176 33 H 5.010092 6.458035 8.786676 8.608781 9.785538 34 H 2.951545 3.071614 4.320594 4.694585 6.028845 35 H 4.933444 5.378280 6.852953 6.430236 7.136838 36 H 1.084755 2.125739 4.475430 3.908248 4.940358 37 H 4.931686 3.482982 1.079536 2.208884 2.944548 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148379 6.474876 6.207062 7.351724 43 H 3.058586 4.074478 6.036193 6.089135 7.363531 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925685 13.247120 13.642955 12.775554 11.401223 33 H 11.073786 12.194122 12.174526 11.022697 9.774939 34 H 6.933444 8.210344 8.679368 7.984210 6.664350 35 H 8.200607 9.059069 8.984289 8.029402 7.051883 36 H 6.271346 7.330492 7.305534 6.206318 4.917080 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632406 9.740889 9.748180 8.641251 7.375063 43 H 8.489995 9.696126 9.919859 8.982741 7.668543 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069531 5.609502 6.086321 0.000000 35 H 10.102894 8.014880 6.976122 4.187843 0.000000 36 H 8.619618 6.899843 4.881136 3.960584 5.188727 37 H 6.628213 9.737435 9.759325 5.031183 7.670948 38 H 4.579059 11.772578 11.295526 6.808543 8.527452 39 H 2.673687 14.051952 13.176450 8.977437 9.943210 40 H 2.673786 13.254271 11.195590 8.607860 8.223985 41 H 4.593419 10.782256 8.884594 6.286285 6.424055 42 H 11.050787 5.198766 2.576538 4.790045 6.250706 43 H 11.275464 4.796836 3.545784 4.768538 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634687 2.242910 0.000000 39 H 8.334066 4.693354 2.450719 0.000000 40 H 6.514874 6.336638 4.950989 4.298106 0.000000 41 H 4.098323 4.790088 4.290025 4.949539 2.475246 42 H 2.494876 7.476204 8.882796 10.717876 8.887699 43 H 3.195259 6.906453 8.553784 10.580826 9.396842 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011882 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203044 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4802384539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000101 0.000075 -0.000050 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2823. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001011 0.000000133 -0.000000460 2 9 0.000000375 0.000001713 -0.000000546 3 9 0.000001157 0.000000011 0.000000701 4 8 -0.000000710 0.000000066 -0.000000219 5 1 -0.000000229 -0.000000069 -0.000000199 6 7 0.000000847 -0.000000146 0.000000163 7 7 0.000000404 0.000000034 -0.000000246 8 7 0.000000522 0.000000045 0.000000311 9 7 -0.000000465 -0.000000414 -0.000000228 10 7 -0.000000254 -0.000001545 -0.000001797 11 6 -0.000000002 -0.000000425 0.000000238 12 6 0.000001033 -0.000000497 0.000001397 13 6 -0.000000078 -0.000000652 0.000000554 14 6 -0.000000218 0.000000359 -0.000000032 15 6 0.000000604 0.000000078 -0.000000549 16 6 0.000000289 0.000000973 -0.000000056 17 6 0.000001004 0.000001805 -0.000000083 18 6 0.000001261 0.000000688 0.000000148 19 6 0.000001471 0.000000944 0.000000245 20 6 0.000001173 0.000000530 0.000000562 21 6 0.000000482 -0.000000770 0.000001098 22 6 -0.000000275 0.000000132 -0.000000294 23 6 -0.000000972 0.000000139 -0.000000554 24 6 -0.000000826 -0.000000102 -0.000000225 25 6 -0.000000721 -0.000000149 -0.000000205 26 6 -0.000001065 -0.000000041 -0.000000650 27 6 -0.000001038 0.000000039 -0.000000517 28 6 -0.000000861 -0.000000828 -0.000000130 29 6 -0.000000312 -0.000000562 0.000000201 30 6 -0.000000306 -0.000000761 -0.000000046 31 6 -0.000001018 0.000000629 0.000001670 32 1 0.000000274 0.000000447 -0.000000217 33 1 0.000001183 -0.000000532 0.000000767 34 1 -0.000000059 0.000000872 -0.000000489 35 1 0.000001592 0.000001747 0.000000176 36 1 0.000000439 -0.000000455 0.000000232 37 1 -0.000001556 0.000000009 -0.000000810 38 1 -0.000001586 -0.000000120 -0.000000785 39 1 -0.000001549 -0.000000222 -0.000000668 40 1 0.000000134 -0.000000682 0.000000352 41 1 0.000000138 -0.000000446 0.000000243 42 1 0.000000677 -0.000000890 0.000000661 43 1 0.000000049 -0.000001084 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001987 RMS 0.000000168 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 29 DE= -6.14D-11 DEPred=-7.08D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 2.84D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00165 0.00286 0.00469 0.01038 Eigenvalues --- 0.01234 0.01481 0.01529 0.01575 0.01805 Eigenvalues --- 0.01853 0.01890 0.01926 0.02044 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02211 Eigenvalues --- 0.02228 0.02235 0.02242 0.02271 0.02383 Eigenvalues --- 0.02416 0.02469 0.02529 0.02570 0.02605 Eigenvalues --- 0.02865 0.03506 0.04287 0.04862 0.05361 Eigenvalues --- 0.05673 0.05790 0.05902 0.06541 0.07230 Eigenvalues --- 0.08477 0.08760 0.09334 0.10008 0.12299 Eigenvalues --- 0.13042 0.15151 0.15784 0.15874 0.15972 Eigenvalues --- 0.16000 0.16003 0.16011 0.16051 0.16134 Eigenvalues --- 0.16494 0.17798 0.18831 0.20460 0.21178 Eigenvalues --- 0.22001 0.22293 0.22869 0.22949 0.23865 Eigenvalues --- 0.23974 0.24187 0.24364 0.24443 0.24995 Eigenvalues --- 0.25063 0.25786 0.25999 0.26236 0.28035 Eigenvalues --- 0.29193 0.30064 0.30593 0.31673 0.32496 Eigenvalues --- 0.33225 0.33610 0.34427 0.35002 0.35071 Eigenvalues --- 0.35282 0.35327 0.35337 0.35411 0.35476 Eigenvalues --- 0.35489 0.35612 0.35736 0.35833 0.35939 Eigenvalues --- 0.35984 0.36359 0.36656 0.40456 0.42207 Eigenvalues --- 0.42757 0.43932 0.44534 0.46065 0.46458 Eigenvalues --- 0.46931 0.47795 0.48250 0.49367 0.49846 Eigenvalues --- 0.50172 0.50983 0.51817 0.52260 0.53388 Eigenvalues --- 0.54881 0.56408 0.56722 0.58791 0.61085 Eigenvalues --- 0.64983 0.68353 1.44274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.22707124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77194 0.22806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86979 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 0.00000 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2.69838 D73 2.76923 0.00000 -0.00000 0.00001 0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08945 0.00000 0.00000 0.00002 0.00003 -0.08942 D76 3.02491 0.00000 0.00000 0.00002 0.00002 3.02493 D77 1.24995 0.00000 0.00000 0.00002 0.00002 1.24997 D78 -1.91888 0.00000 0.00000 0.00002 0.00002 -1.91886 D79 -2.68626 0.00000 0.00000 0.00002 0.00002 -2.68624 D80 0.42810 0.00000 0.00000 0.00002 0.00002 0.42812 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 -0.00003 0.00000 -0.00003 3.13882 D86 -0.00276 -0.00000 -0.00003 0.00000 -0.00003 -0.00279 D87 -0.00359 -0.00000 -0.00003 0.00000 -0.00003 -0.00362 D88 3.13799 -0.00000 -0.00003 0.00000 -0.00003 3.13796 D89 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.782807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736336 5.274853 7.320899 2 9 0 -1.123055 7.876746 3.772042 3 9 0 3.835488 9.718895 3.966028 4 8 0 3.139517 5.676847 4.877756 5 1 0 3.375756 5.429614 3.957702 6 7 0 5.315292 7.409278 0.968812 7 7 0 4.492617 6.003559 2.517655 8 7 0 4.995980 7.113689 3.109403 9 7 0 2.017731 7.547267 8.472107 10 7 0 -0.450879 9.375527 15.436350 11 6 0 4.704444 6.230987 1.235767 12 6 0 5.476688 7.937752 2.169101 13 6 0 4.934617 7.259140 4.554467 14 6 0 3.531344 6.986404 5.059815 15 6 0 2.381301 8.044124 4.921542 16 6 0 1.045410 7.519550 4.568081 17 6 0 0.091964 8.346657 4.105523 18 6 0 0.284438 9.777038 4.191800 19 6 0 1.559798 10.217603 4.181879 20 6 0 2.589971 9.395354 4.385736 21 6 0 3.041170 7.614152 6.291956 22 6 0 2.292223 6.927080 7.364073 23 6 0 1.092748 5.481164 8.897035 24 6 0 1.334473 6.743310 9.357975 25 6 0 0.942930 7.293604 10.668798 26 6 0 0.244941 6.523201 11.605687 27 6 0 -0.115656 7.053189 12.831498 28 6 0 0.219826 8.374854 13.142203 29 6 0 0.916759 9.154799 12.215424 30 6 0 1.272220 8.614017 10.991737 31 6 0 -0.151366 8.928541 14.411459 32 1 0 4.408244 5.522849 0.475182 33 1 0 5.924588 8.892990 2.399468 34 1 0 0.838227 6.466216 4.697939 35 1 0 -0.579219 10.397431 4.425141 36 1 0 3.648536 8.419290 6.691397 37 1 0 0.584048 4.666038 9.389163 38 1 0 -0.023064 5.497350 11.381896 39 1 0 -0.656168 6.448262 13.550068 40 1 0 1.176593 10.179053 12.456497 41 1 0 1.812019 9.211789 10.268466 42 1 0 5.280219 8.255180 4.811218 43 1 0 5.595950 6.520756 5.014252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247890 0.000000 3 F 5.950724 5.293231 0.000000 4 O 2.845956 4.922568 4.201640 0.000000 5 H 3.744696 5.124669 4.313857 0.981546 0.000000 6 N 7.596953 7.037679 4.062936 4.797411 4.076068 7 N 5.585629 6.051288 4.041451 2.740018 1.910635 8 N 5.634119 6.201930 2.977859 2.939054 2.486131 9 N 2.562875 5.662482 5.322120 4.204312 5.168031 10 N 9.352004 11.779399 12.249863 11.749684 12.726851 11 C 6.837594 6.565132 4.513858 4.002518 3.133136 12 C 6.900890 6.791889 3.015784 4.232123 3.728775 13 C 4.671139 6.139138 2.757670 2.414653 2.476559 14 C 3.356183 4.910652 2.958950 1.378990 1.913755 15 C 3.720451 3.691866 2.415063 2.486123 2.958647 16 C 3.618571 2.337415 3.603349 2.806552 3.189187 17 C 4.741159 1.344729 3.989545 4.124537 4.394802 18 C 5.671768 2.401738 3.558695 5.043171 5.339583 19 C 5.857935 3.584032 2.339672 4.857800 5.125700 20 C 5.130537 4.058246 1.353567 3.790960 4.065436 21 C 2.869432 4.874392 3.235866 2.400579 3.214482 22 C 1.743768 5.046650 4.660752 2.909082 3.875540 23 C 1.714926 6.075701 7.056615 4.514660 5.441672 24 C 2.543135 6.206993 6.646975 4.946502 5.920775 25 C 3.989144 7.223129 7.692598 6.401176 7.377799 26 C 4.705533 8.066566 9.026012 7.372920 8.336044 27 C 6.079396 9.152423 10.065490 8.703590 9.673170 28 C 6.767377 9.478996 9.953977 9.170874 10.148370 29 C 6.299369 8.779804 8.768678 8.418917 9.386887 30 C 4.984022 7.642310 7.559874 7.035235 8.002683 31 C 8.196883 10.735346 11.208332 10.596929 11.574287 32 H 7.352852 6.856048 5.488247 4.584326 3.633548 33 H 7.406272 7.251620 2.738716 4.923628 4.573797 34 H 3.017593 2.587182 4.483212 2.439543 2.839286 35 H 6.323608 2.660103 4.490082 6.026423 6.367067 36 H 3.733667 5.620060 3.025155 3.327069 4.060254 37 H 2.444614 6.691405 8.094049 5.282514 6.154466 38 H 4.431330 8.048688 9.365093 7.234499 8.165490 39 H 6.775212 9.892842 11.078169 9.497963 10.455025 40 H 7.123122 9.274091 8.908958 9.031071 9.981133 41 H 4.918673 7.252622 6.638698 6.581627 7.521693 42 H 5.266874 6.498078 2.223523 3.351840 3.512733 43 H 4.665781 6.966120 3.798170 2.600938 2.690009 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197096 6.630505 6.149516 0.000000 10 N 15.697914 14.237310 13.665204 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200330 14.602163 13 C 3.608930 2.433198 1.453661 4.892765 12.324692 14 C 4.483034 2.890088 2.442430 3.774829 11.368311 15 C 4.963407 3.794764 3.314529 3.603548 10.970645 16 C 5.585587 4.287856 4.230776 4.023382 11.126671 17 C 6.164478 5.232321 5.153818 4.838870 11.390386 18 C 6.426774 5.894970 5.519387 5.128081 11.275718 19 C 5.684560 5.397151 4.753086 5.074097 11.463640 20 C 4.800753 4.314402 3.553012 4.521208 11.461381 21 C 5.792189 4.352706 3.768339 2.409349 9.945693 22 C 7.090192 5.402073 5.044535 1.299122 8.870240 23 C 9.187176 7.247654 7.169172 2.303245 7.766047 24 C 9.309590 7.570408 7.251790 1.377661 6.860226 25 C 10.640519 8.983631 8.579279 2.458656 5.385784 26 C 11.816797 10.045154 9.752327 3.743103 4.826376 27 C 13.051640 11.345187 10.984153 4.878498 3.505835 28 C 13.232065 11.694478 11.182990 5.072194 2.591197 29 C 12.201647 10.805729 10.184585 4.220037 3.506212 30 C 10.874596 9.433743 8.845821 2.835891 4.827375 31 C 14.590999 13.099033 12.550909 6.472155 1.157543 32 H 2.150585 2.099975 3.132942 8.588576 16.195393 33 H 2.149284 3.226968 2.128904 7.345165 14.520321 34 H 5.902529 4.280450 4.497729 4.099298 11.199972 35 H 7.457917 6.976255 6.602800 5.589769 11.059272 36 H 6.045343 4.895749 4.043622 2.567270 9.705349 37 H 10.040535 8.017699 8.055528 3.346329 7.734263 38 H 11.856889 9.961044 9.810071 4.102910 5.626889 39 H 13.959580 12.182852 11.891049 5.843221 3.488421 40 H 12.520678 11.278801 10.552361 4.848626 3.489104 41 H 10.099778 8.806442 8.111215 2.457612 5.643983 42 H 3.934573 3.309161 2.068808 4.954501 12.124112 43 H 4.151364 2.778099 2.083263 5.080762 12.382810 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611877 1.516224 0.000000 15 C 4.719047 4.143510 2.696362 1.568596 0.000000 16 C 5.114024 5.056305 3.897939 2.589579 1.478079 17 C 5.829797 5.736915 4.983526 3.819726 2.449179 18 C 6.391327 5.868027 5.300519 4.368466 2.816443 19 C 5.870391 4.958934 4.503413 3.885668 2.438438 20 C 4.940296 3.920613 3.176357 2.672753 1.468488 21 C 5.499515 4.799416 2.594232 1.467143 1.580613 22 C 6.622650 6.176569 3.871226 2.616972 2.687318 23 C 8.503035 8.397550 6.064573 4.789233 4.902415 24 C 8.808487 8.382395 6.025015 4.833168 4.740242 25 C 10.210789 9.654778 7.302040 6.185058 5.971862 26 C 11.291936 10.882155 8.500257 7.339172 7.180183 27 C 12.584529 12.072426 9.698294 8.585111 8.353690 28 C 12.902372 12.175164 9.860187 8.844147 8.506504 29 C 11.976982 11.099674 8.855900 7.920904 7.521914 30 C 10.613103 9.796622 7.529096 6.552897 6.196943 31 C 14.298760 13.510440 11.216702 10.236576 9.861800 32 H 1.080594 3.137306 4.464565 4.891810 5.498677 33 H 3.151066 1.079891 2.879849 4.054644 4.431289 34 H 5.195152 5.484137 4.174892 2.766664 2.218303 35 H 7.446373 6.914749 6.345706 5.379094 3.814334 36 H 5.972229 4.901549 2.750713 2.174616 2.208851 37 H 9.268474 9.315113 7.001851 5.728342 5.882280 38 H 11.217464 11.003564 8.619530 7.404040 7.348687 39 H 13.432251 13.013720 10.622393 9.482048 9.285711 40 H 12.407165 11.372984 9.224463 8.393376 7.923685 41 H 9.941879 8.980684 6.798032 5.919330 5.502465 42 H 4.148822 2.668360 1.085107 2.174892 2.908684 43 H 3.893032 3.180721 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743644 4.085132 3.663993 2.647629 22 C 3.118194 4.180250 4.713468 4.635769 3.879630 23 C 4.785092 5.671966 6.422393 6.699603 6.157466 24 C 4.860986 5.630524 6.082388 6.238065 5.773455 25 C 6.105760 6.701466 6.967967 7.142158 6.826930 26 C 7.152718 7.720159 8.096589 8.395855 8.116412 27 C 8.357609 8.823764 9.067735 9.361441 9.172626 28 C 8.656137 9.037629 9.059802 9.245467 9.128786 29 C 7.821281 8.191695 8.072518 8.129015 8.010089 30 C 6.520173 6.991740 6.969037 7.002025 6.781314 31 C 10.015469 10.325217 10.264079 10.451510 10.404229 32 H 5.661033 6.307420 6.994079 6.625252 5.796106 33 H 5.513220 6.101526 5.983752 4.897242 3.913732 34 H 1.081342 2.108062 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477682 4.397866 4.405522 3.727524 2.718334 37 H 5.621230 6.458015 7.295525 7.673837 7.171085 38 H 7.187420 7.815202 8.373039 8.753656 8.424290 39 H 9.204299 9.662454 9.977107 10.338346 10.159122 40 H 8.325700 8.618171 8.322427 8.283576 8.230979 41 H 5.995478 6.456695 6.291175 6.174287 5.936786 42 H 4.305099 5.236828 5.259045 4.253082 2.952705 43 H 4.680179 5.869716 6.284263 5.536249 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330663 7.342086 9.051069 9.478481 10.911177 33 H 5.010088 6.458032 8.786672 8.608780 9.785539 34 H 2.951543 3.071607 4.320592 4.694568 6.028822 35 H 4.933443 5.378275 6.852955 6.430215 7.136801 36 H 1.084755 2.125740 4.475429 3.908252 4.940363 37 H 4.931685 3.482982 1.079536 2.208884 2.944548 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064060 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458239 3.726391 4.039274 2.674030 2.143599 42 H 2.759862 4.148378 6.474872 6.207065 7.351730 43 H 3.058585 4.074478 6.036189 6.089142 7.363544 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642954 12.775555 11.401223 33 H 11.073788 12.194124 12.174528 11.022698 9.774940 34 H 6.933414 8.210312 8.679339 7.984186 6.664330 35 H 8.200558 9.059012 8.984234 8.029358 7.051849 36 H 6.271352 7.330499 7.305541 6.206323 4.917084 37 H 2.911534 4.247087 5.288978 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632415 9.740900 9.748190 8.641259 7.375069 43 H 8.490013 9.696147 9.919878 8.982755 7.668554 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461293 4.166536 0.000000 34 H 10.069499 5.609513 6.086318 0.000000 35 H 10.102833 8.014893 6.976117 4.187843 0.000000 36 H 8.619625 6.899845 4.881133 3.960582 5.188726 37 H 6.628214 9.737436 9.759321 5.031186 7.670957 38 H 4.579059 11.772576 11.295528 6.808510 8.527400 39 H 2.673688 14.051950 13.176453 8.977401 9.943146 40 H 2.673786 13.254272 11.195591 8.607838 8.223944 41 H 4.593419 10.782257 8.884593 6.286272 6.424034 42 H 11.050799 5.198767 2.576539 4.790043 6.250705 43 H 11.275485 4.796834 3.545786 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634693 2.242911 0.000000 39 H 8.334074 4.693355 2.450719 0.000000 40 H 6.514879 6.336638 4.950989 4.298106 0.000000 41 H 4.098325 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476199 8.882806 10.717888 8.887706 43 H 3.195257 6.906445 8.553804 10.580850 9.396854 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011887 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805766666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000033 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2067 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3277 2663. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 0.000000300 -0.000000560 2 9 0.000000285 0.000001742 -0.000000612 3 9 0.000001246 -0.000000043 0.000000733 4 8 -0.000000786 -0.000000047 0.000000041 5 1 -0.000000209 0.000000053 -0.000000328 6 7 0.000000774 -0.000000352 0.000000616 7 7 0.000000111 -0.000000324 -0.000000157 8 7 0.000000565 -0.000000009 0.000000375 9 7 -0.000000287 -0.000000431 -0.000000234 10 7 -0.000000428 -0.000001109 -0.000000988 11 6 0.000000331 0.000000110 -0.000000064 12 6 0.000001004 -0.000000304 0.000000788 13 6 0.000000092 -0.000000745 0.000000647 14 6 0.000000052 0.000000561 -0.000000041 15 6 0.000000256 -0.000000157 -0.000000385 16 6 0.000000374 0.000000807 -0.000000071 17 6 0.000001207 0.000001817 -0.000000014 18 6 0.000001082 0.000000848 0.000000108 19 6 0.000001433 0.000000791 0.000000408 20 6 0.000001387 0.000000577 0.000000428 21 6 0.000000205 -0.000000705 0.000001042 22 6 -0.000000267 0.000000127 -0.000000319 23 6 -0.000001257 0.000000007 -0.000000472 24 6 -0.000000658 -0.000000104 -0.000000281 25 6 -0.000000768 -0.000000244 -0.000000189 26 6 -0.000001190 -0.000000114 -0.000000430 27 6 -0.000001042 -0.000000267 -0.000000679 28 6 -0.000000739 -0.000000610 -0.000000224 29 6 -0.000000255 -0.000000623 0.000000023 30 6 -0.000000277 -0.000000395 0.000000076 31 6 -0.000000882 0.000000106 0.000000936 32 1 0.000000266 0.000000408 -0.000000088 33 1 0.000001212 -0.000000591 0.000000770 34 1 -0.000000042 0.000000989 -0.000000458 35 1 0.000001561 0.000001710 0.000000109 36 1 0.000000431 -0.000000540 0.000000168 37 1 -0.000001593 0.000000047 -0.000000811 38 1 -0.000001532 -0.000000068 -0.000000763 39 1 -0.000001505 -0.000000239 -0.000000638 40 1 0.000000114 -0.000000648 0.000000337 41 1 0.000000062 -0.000000469 0.000000267 42 1 0.000000676 -0.000000844 0.000000625 43 1 -0.000000056 -0.000001017 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001057 RMS 0.000000119 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 30 DE= 5.00D-12 DEPred=-1.78D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 8.41D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00172 0.00239 0.00388 0.01000 Eigenvalues --- 0.01209 0.01485 0.01525 0.01552 0.01807 Eigenvalues --- 0.01851 0.01901 0.01915 0.02037 0.02096 Eigenvalues --- 0.02119 0.02170 0.02179 0.02207 0.02212 Eigenvalues --- 0.02221 0.02232 0.02238 0.02245 0.02369 Eigenvalues --- 0.02424 0.02473 0.02529 0.02573 0.02603 Eigenvalues --- 0.02849 0.03504 0.04354 0.04915 0.05338 Eigenvalues --- 0.05661 0.05801 0.05908 0.06549 0.07267 Eigenvalues --- 0.08281 0.08662 0.09238 0.09967 0.12254 Eigenvalues --- 0.12975 0.15058 0.15722 0.15875 0.15973 Eigenvalues --- 0.16000 0.16003 0.16009 0.16012 0.16148 Eigenvalues --- 0.16415 0.17777 0.18788 0.20364 0.21191 Eigenvalues --- 0.21989 0.22190 0.22851 0.22950 0.23884 Eigenvalues --- 0.23976 0.24168 0.24346 0.24393 0.24989 Eigenvalues --- 0.25062 0.25734 0.25955 0.26247 0.28390 Eigenvalues --- 0.29185 0.30034 0.30591 0.31797 0.32504 Eigenvalues --- 0.33225 0.33739 0.34401 0.35002 0.35063 Eigenvalues --- 0.35275 0.35326 0.35337 0.35410 0.35475 Eigenvalues --- 0.35488 0.35609 0.35736 0.35830 0.35968 Eigenvalues --- 0.35994 0.36509 0.36709 0.40474 0.42199 Eigenvalues --- 0.42756 0.43573 0.44104 0.46042 0.46432 Eigenvalues --- 0.46931 0.47946 0.48281 0.49367 0.50025 Eigenvalues --- 0.50174 0.51083 0.51770 0.52406 0.53549 Eigenvalues --- 0.54934 0.56387 0.57217 0.58839 0.60988 Eigenvalues --- 0.65005 0.68722 1.36969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.18562039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04390 0.95610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29525 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98692 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 -0.00000 0.00000 0.00000 2.00675 A24 2.12689 0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 -0.00000 0.00000 -0.00000 0.00000 2.03131 A27 2.15130 0.00000 -0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08072 0.00000 0.00000 -0.00001 -0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A32 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A34 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 -0.00000 0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 -0.00000 0.00000 -0.00000 2.03576 A38 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 A39 2.17162 -0.00000 0.00000 -0.00000 0.00000 2.17162 A40 2.12660 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0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00001 -0.00000 3.12496 D3 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D4 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81331 0.00000 -0.00001 0.00001 0.00001 -0.81330 D6 1.73278 0.00000 -0.00001 0.00001 0.00001 1.73279 D7 2.95372 0.00000 -0.00001 0.00002 0.00001 2.95373 D8 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 -0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 -0.00000 0.00000 -0.00000 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-0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00001 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55269 D39 -0.03782 -0.00000 -0.00000 0.00001 0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 0.00000 0.00000 -2.56359 D41 2.44999 0.00000 -0.00000 0.00001 0.00001 2.44999 D42 -0.07579 -0.00000 -0.00000 0.00001 0.00000 -0.07579 D43 0.10077 0.00000 0.00000 -0.00001 -0.00000 0.10077 D44 2.67440 0.00000 -0.00000 -0.00000 -0.00000 2.67439 D45 -2.36220 0.00000 0.00000 -0.00001 -0.00000 -2.36220 D46 0.21142 0.00000 -0.00000 -0.00000 -0.00000 0.21142 D47 -2.85102 -0.00000 0.00000 -0.00001 -0.00001 -2.85102 D48 0.30503 -0.00000 0.00000 -0.00001 -0.00001 0.30503 D49 -0.25557 0.00000 -0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 -0.00000 -0.00000 -0.00000 2.90048 D51 2.32411 -0.00000 -0.00000 -0.00000 -0.00001 2.32410 D52 -0.80302 -0.00000 -0.00000 -0.00001 -0.00001 -0.80303 D53 0.02727 0.00000 0.00000 0.00001 0.00001 0.02728 D54 3.04039 0.00000 0.00000 0.00000 0.00001 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 -0.00000 0.00000 0.00001 0.00001 1.18737 D58 -2.08270 -0.00000 0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 -0.00000 -0.00000 0.00000 0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85011 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08942 0.00000 -0.00003 0.00004 0.00002 -0.08940 D76 3.02493 -0.00000 -0.00002 0.00004 0.00002 3.02495 D77 1.24997 -0.00000 -0.00002 0.00004 0.00002 1.24999 D78 -1.91886 -0.00000 -0.00002 0.00003 0.00001 -1.91884 D79 -2.68624 0.00000 -0.00002 0.00004 0.00002 -2.68622 D80 0.42812 -0.00000 -0.00002 0.00003 0.00001 0.42813 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13882 0.00000 0.00003 0.00001 0.00003 3.13886 D86 -0.00279 0.00000 0.00003 0.00001 0.00003 -0.00275 D87 -0.00362 0.00000 0.00003 0.00001 0.00004 -0.00359 D88 3.13796 0.00000 0.00003 0.00001 0.00004 3.13799 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.347245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736349 5.274844 7.320902 2 9 0 -1.123057 7.876782 3.772077 3 9 0 3.835501 9.718891 3.966025 4 8 0 3.139508 5.676845 4.877746 5 1 0 3.375749 5.429611 3.957692 6 7 0 5.315285 7.409271 0.968805 7 7 0 4.492611 6.003551 2.517647 8 7 0 4.995977 7.113680 3.109396 9 7 0 2.017734 7.547262 8.472105 10 7 0 -0.450909 9.375536 15.436332 11 6 0 4.704436 6.230980 1.235759 12 6 0 5.476685 7.937742 2.169094 13 6 0 4.934618 7.259127 4.554460 14 6 0 3.531345 6.986397 5.059811 15 6 0 2.381310 8.044127 4.921548 16 6 0 1.045412 7.519565 4.568094 17 6 0 0.091968 8.346682 4.105550 18 6 0 0.284454 9.777062 4.191835 19 6 0 1.559818 10.217616 4.181904 20 6 0 2.589986 9.395358 4.385746 21 6 0 3.041182 7.614143 6.291957 22 6 0 2.292231 6.927073 7.364073 23 6 0 1.092758 5.481157 8.897035 24 6 0 1.334477 6.743305 9.357973 25 6 0 0.942929 7.293601 10.668793 26 6 0 0.244976 6.523186 11.605700 27 6 0 -0.115627 7.053177 12.831507 28 6 0 0.219810 8.374858 13.142192 29 6 0 0.916708 9.154815 12.215396 30 6 0 1.272176 8.614029 10.991713 31 6 0 -0.151389 8.928548 14.411444 32 1 0 4.408234 5.522844 0.475173 33 1 0 5.924586 8.892980 2.399462 34 1 0 0.838224 6.466231 4.697946 35 1 0 -0.579196 10.397460 4.425190 36 1 0 3.648556 8.419274 6.691400 37 1 0 0.584057 4.666031 9.389164 38 1 0 -0.022992 5.497321 11.381926 39 1 0 -0.656111 6.448240 13.550090 40 1 0 1.176509 10.179081 12.456454 41 1 0 1.811948 9.211811 10.268430 42 1 0 5.280225 8.255165 4.811213 43 1 0 5.595949 6.520738 5.014241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247899 0.000000 3 F 5.950731 5.293230 0.000000 4 O 2.845956 4.922570 4.201641 0.000000 5 H 3.744697 5.124681 4.313858 0.981546 0.000000 6 N 7.596953 7.037695 4.062935 4.797409 4.076065 7 N 5.585629 6.051308 4.041454 2.740017 1.910633 8 N 5.634117 6.201939 2.977859 2.939053 2.486128 9 N 2.562876 5.662457 5.322124 4.204313 5.168033 10 N 9.352005 11.779342 12.249863 11.749687 12.726854 11 C 6.837594 6.565155 4.513859 4.002516 3.133133 12 C 6.900889 6.791897 3.015781 4.232121 3.728772 13 C 4.671135 6.139141 2.757671 2.414654 2.476557 14 C 3.356182 4.910652 2.958953 1.378989 1.913755 15 C 3.720457 3.691867 2.415063 2.486123 2.958651 16 C 3.618580 2.337415 3.603348 2.806554 3.189195 17 C 4.741167 1.344729 3.989545 4.124539 4.394813 18 C 5.671774 2.401739 3.558694 5.043172 5.339593 19 C 5.857941 3.584031 2.339672 4.857801 5.125707 20 C 5.130544 4.058246 1.353568 3.790961 4.065440 21 C 2.869432 4.874389 3.235872 2.400580 3.214484 22 C 1.743769 5.046640 4.660758 2.909084 3.875542 23 C 1.714926 6.075694 7.056620 4.514661 5.441673 24 C 2.543136 6.206970 6.646979 4.946504 5.920778 25 C 3.989145 7.223095 7.692601 6.401179 7.377801 26 C 4.705534 8.066560 9.026020 7.372921 8.336046 27 C 6.079397 9.152405 10.065497 8.703592 9.673172 28 C 6.767378 9.478946 9.953978 9.170876 10.148372 29 C 6.299370 8.779729 8.768675 8.418920 9.386889 30 C 4.984022 7.642239 7.559871 7.035238 8.002686 31 C 8.196884 10.735291 11.208332 10.596932 11.574290 32 H 7.352854 6.856076 5.488249 4.584324 3.633546 33 H 7.406268 7.251621 2.738709 4.923625 4.573793 34 H 3.017603 2.587182 4.483210 2.439543 2.839294 35 H 6.323614 2.660105 4.490082 6.026423 6.367076 36 H 3.733664 5.620057 3.025165 3.327069 4.060255 37 H 2.444614 6.691400 8.094054 5.282515 6.154468 38 H 4.431331 8.048713 9.365106 7.234500 8.165492 39 H 6.775213 9.892841 11.078178 9.497964 10.455027 40 H 7.123122 9.273996 8.908950 9.031075 9.981136 41 H 4.918673 7.252528 6.638690 6.581631 7.521696 42 H 5.266869 6.498077 2.223525 3.351840 3.512732 43 H 4.665774 6.966123 3.798172 2.600940 2.690008 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197097 6.630507 6.149518 0.000000 10 N 15.697916 14.237314 13.665208 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200331 14.602165 13 C 3.608930 2.433198 1.453661 4.892767 12.324700 14 C 4.483035 2.890090 2.442431 3.774829 11.368312 15 C 4.963409 3.794770 3.314530 3.603542 10.970634 16 C 5.585594 4.287868 4.230780 4.023367 11.126644 17 C 6.164492 5.232338 5.153826 4.838848 11.390341 18 C 6.426789 5.894987 5.519395 5.128058 11.275669 19 C 5.684571 5.397164 4.753092 5.074081 11.463606 20 C 4.800759 4.314410 3.553015 4.521202 11.461366 21 C 5.792190 4.352708 3.768339 2.409349 9.945693 22 C 7.090192 5.402074 5.044536 1.299122 8.870240 23 C 9.187176 7.247654 7.169171 2.303245 7.766048 24 C 9.309591 7.570410 7.251791 1.377661 6.860226 25 C 10.640520 8.983633 8.579281 2.458656 5.385784 26 C 11.816798 10.045154 9.752326 3.743103 4.826376 27 C 13.051641 11.345188 10.984153 4.878498 3.505835 28 C 13.232066 11.694481 11.182993 5.072195 2.591197 29 C 12.201648 10.805734 10.184592 4.220037 3.506212 30 C 10.874597 9.433748 8.845827 2.835890 4.827376 31 C 14.591000 13.099036 12.550913 6.472155 1.157543 32 H 2.150586 2.099975 3.132942 8.588578 16.195394 33 H 2.149284 3.226968 2.128904 7.345165 14.520323 34 H 5.902533 4.280458 4.497731 4.099286 11.199949 35 H 7.457934 6.976272 6.602808 5.589740 11.059206 36 H 6.045345 4.895750 4.043622 2.567273 9.705353 37 H 10.040534 8.017699 8.055526 3.346329 7.734264 38 H 11.856890 9.961043 9.810067 4.102911 5.626888 39 H 13.959581 12.182852 11.891047 5.843221 3.488421 40 H 12.520679 11.278806 10.552370 4.848626 3.489104 41 H 10.099780 8.806448 8.111224 2.457611 5.643983 42 H 3.934573 3.309161 2.068808 4.954504 12.124120 43 H 4.151363 2.778096 2.083262 5.080767 12.382825 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611876 1.516224 0.000000 15 C 4.719052 4.143509 2.696360 1.568595 0.000000 16 C 5.114036 5.056308 3.897940 2.589579 1.478079 17 C 5.829817 5.736922 4.983528 3.819726 2.449179 18 C 6.391347 5.868035 5.300520 4.368465 2.816442 19 C 5.870406 4.958939 4.503413 3.885668 2.438438 20 C 4.940304 3.920614 3.176357 2.672754 1.468488 21 C 5.499517 4.799416 2.594230 1.467143 1.580613 22 C 6.622651 6.176569 3.871226 2.616972 2.687317 23 C 8.503035 8.397548 6.064571 4.789232 4.902416 24 C 8.808488 8.382395 6.025016 4.833168 4.740239 25 C 10.210790 9.654779 7.302043 6.185059 5.971856 26 C 11.291937 10.882154 8.500255 7.339172 7.180186 27 C 12.584530 12.072426 9.698294 8.585111 8.353690 28 C 12.902373 12.175167 9.860193 8.844149 8.506495 29 C 11.976983 11.099677 8.855912 7.920906 7.521895 30 C 10.613104 9.796625 7.529108 6.552899 6.196925 31 C 14.298762 13.510442 11.216709 10.236577 9.861790 32 H 1.080594 3.137306 4.464565 4.891812 5.498684 33 H 3.151066 1.079891 2.879849 4.054642 4.431284 34 H 5.195159 5.484137 4.174891 2.766662 2.218303 35 H 7.446394 6.914757 6.345706 5.379093 3.814333 36 H 5.972231 4.901549 2.750711 2.174617 2.208852 37 H 9.268473 9.315112 7.001849 5.728342 5.882282 38 H 11.217466 11.003562 8.619521 7.404039 7.348699 39 H 13.432253 13.013719 10.622389 9.482048 9.285716 40 H 12.407166 11.372989 9.224479 8.393379 7.923660 41 H 9.941880 8.980690 6.798050 5.919333 5.502436 42 H 4.148822 2.668360 1.085107 2.174892 2.908680 43 H 3.893030 3.180721 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773668 2.379245 1.349347 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743641 4.085129 3.663992 2.647630 22 C 3.118189 4.180241 4.713459 4.635764 3.879629 23 C 4.785090 5.671961 6.422388 6.699601 6.157467 24 C 4.860975 5.630505 6.082369 6.238053 5.773451 25 C 6.105743 6.701438 6.967938 7.142139 6.826922 26 C 7.152718 7.720155 8.096583 8.395854 8.116414 27 C 8.357604 8.823751 9.067721 9.361433 9.172625 28 C 8.656114 9.037590 9.059760 9.245439 9.128774 29 C 7.821243 8.191634 8.072451 8.128968 8.010065 30 C 6.520135 6.991681 6.968973 7.001980 6.781291 31 C 10.015444 10.325175 10.264032 10.451479 10.404214 32 H 5.661048 6.307444 6.994104 6.625271 5.796116 33 H 5.513218 6.101526 5.983752 4.897241 3.913728 34 H 1.081343 2.108062 3.394762 3.854852 3.427233 35 H 3.307876 2.181357 1.088687 2.160303 3.324076 36 H 3.477681 4.397864 4.405518 3.727524 2.718336 37 H 5.621230 6.458012 7.295521 7.673836 7.171087 38 H 7.187438 7.815223 8.373058 8.753672 8.424303 39 H 9.204302 9.662455 9.977106 10.338348 10.159127 40 H 8.325650 8.618092 8.322338 8.283513 8.230946 41 H 5.995423 6.456614 6.291085 6.174221 5.936750 42 H 4.305096 5.236826 5.259042 4.253079 2.952702 43 H 4.680180 5.869719 6.284263 5.536248 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890041 2.424743 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975494 4.405850 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478749 5.512734 4.953612 3.762284 2.420079 30 C 5.120240 4.128693 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330666 7.342088 9.051070 9.478482 10.911178 33 H 5.010086 6.458031 8.786669 8.608779 9.785538 34 H 2.951541 3.071603 4.320592 4.694559 6.028808 35 H 4.933437 5.378263 6.852946 6.430190 7.136763 36 H 1.084755 2.125740 4.475428 3.908253 4.940365 37 H 4.931685 3.482982 1.079536 2.208884 2.944548 38 H 6.306971 4.852586 2.723938 2.737076 2.160597 39 H 8.228596 6.869411 5.064061 4.650091 3.401975 40 H 6.932311 6.144326 5.894656 4.629265 3.402394 41 H 4.458239 3.726391 4.039274 2.674029 2.143598 42 H 2.759860 4.148377 6.474870 6.207067 7.351734 43 H 3.058582 4.074478 6.036186 6.089145 7.363550 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925687 13.247122 13.642955 12.775554 11.401223 33 H 11.073785 12.194123 12.174530 11.022702 9.774943 34 H 6.933416 8.210308 8.679319 7.984153 6.664297 35 H 8.200548 9.058990 8.984178 8.029272 7.051768 36 H 6.271351 7.330499 7.305544 6.206331 4.917092 37 H 2.911534 4.247088 5.288978 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740900 9.748197 8.641272 7.375081 43 H 8.490009 9.696146 9.919890 8.982777 7.668575 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461295 4.166537 0.000000 34 H 10.069478 5.609524 6.086314 0.000000 35 H 10.102771 8.014921 6.976117 4.187843 0.000000 36 H 8.619629 6.899847 4.881132 3.960581 5.188719 37 H 6.628215 9.737437 9.759318 5.031188 7.670950 38 H 4.579059 11.772581 11.295523 6.808529 8.527420 39 H 2.673688 14.051953 13.176450 8.977406 9.943141 40 H 2.673786 13.254270 11.195597 8.607795 8.223831 41 H 4.593419 10.782256 8.884599 6.286226 6.423923 42 H 11.050806 5.198767 2.576539 4.790041 6.250700 43 H 11.275498 4.796832 3.545787 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545801 0.000000 38 H 6.634689 2.242912 0.000000 39 H 8.334072 4.693356 2.450718 0.000000 40 H 6.514889 6.336639 4.950988 4.298105 0.000000 41 H 4.098339 4.790088 4.290025 4.949539 2.475246 42 H 2.494871 7.476196 8.882797 10.717884 8.887725 43 H 3.195253 6.906442 8.553788 10.580842 9.396885 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011921 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203053 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4808332112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000021 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2465 2408. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000909 0.000000302 -0.000000525 2 9 0.000000488 0.000001820 -0.000000559 3 9 0.000001186 -0.000000134 0.000000812 4 8 -0.000000899 -0.000000123 0.000000269 5 1 -0.000000230 0.000000113 -0.000000440 6 7 0.000000811 -0.000000316 0.000000282 7 7 0.000000364 0.000000157 0.000000053 8 7 0.000000407 -0.000000362 0.000000012 9 7 -0.000000376 -0.000000330 0.000000102 10 7 -0.000000527 -0.000000940 -0.000000640 11 6 0.000000167 -0.000000134 -0.000000016 12 6 0.000000918 -0.000000232 0.000001605 13 6 0.000000279 -0.000000812 0.000000375 14 6 0.000000590 0.000000721 -0.000000189 15 6 0.000000152 -0.000000190 -0.000000258 16 6 0.000000465 0.000000604 -0.000000090 17 6 0.000000841 0.000002176 -0.000000135 18 6 0.000001031 0.000000691 0.000000119 19 6 0.000001457 0.000000552 0.000000484 20 6 0.000001521 0.000000841 0.000000288 21 6 0.000000018 -0.000000664 0.000000848 22 6 -0.000000283 -0.000000007 -0.000000343 23 6 -0.000001341 0.000000012 -0.000000261 24 6 -0.000000625 -0.000000219 -0.000000516 25 6 -0.000000769 -0.000000358 -0.000000256 26 6 -0.000001339 -0.000000112 -0.000000313 27 6 -0.000001110 -0.000000352 -0.000000864 28 6 -0.000000709 -0.000000467 -0.000000179 29 6 -0.000000179 -0.000000785 0.000000010 30 6 -0.000000144 -0.000000181 0.000000177 31 6 -0.000000773 -0.000000120 0.000000498 32 1 0.000000255 0.000000375 -0.000000169 33 1 0.000001266 -0.000000565 0.000000634 34 1 -0.000000073 0.000000918 -0.000000389 35 1 0.000001562 0.000001704 0.000000066 36 1 0.000000454 -0.000000511 0.000000142 37 1 -0.000001548 0.000000099 -0.000000853 38 1 -0.000001620 -0.000000016 -0.000000802 39 1 -0.000001612 -0.000000226 -0.000000681 40 1 0.000000221 -0.000000628 0.000000364 41 1 0.000000128 -0.000000514 0.000000351 42 1 0.000000676 -0.000000882 0.000000636 43 1 -0.000000192 -0.000000904 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000144 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 31 DE= -3.77D-11 DEPred=-2.35D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.60D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00009 0.00188 0.00338 0.00444 0.00983 Eigenvalues --- 0.01242 0.01455 0.01526 0.01548 0.01807 Eigenvalues --- 0.01848 0.01892 0.01927 0.02028 0.02102 Eigenvalues --- 0.02119 0.02170 0.02178 0.02204 0.02211 Eigenvalues --- 0.02218 0.02233 0.02238 0.02262 0.02387 Eigenvalues --- 0.02436 0.02486 0.02531 0.02577 0.02606 Eigenvalues --- 0.02867 0.03494 0.04290 0.04989 0.05345 Eigenvalues --- 0.05667 0.05822 0.05953 0.06570 0.07307 Eigenvalues --- 0.08080 0.08599 0.09217 0.10186 0.12422 Eigenvalues --- 0.13049 0.15134 0.15652 0.15875 0.15980 Eigenvalues --- 0.16000 0.16004 0.16010 0.16016 0.16172 Eigenvalues --- 0.16348 0.17756 0.18824 0.20614 0.21248 Eigenvalues --- 0.21980 0.22146 0.22885 0.22965 0.23904 Eigenvalues --- 0.24014 0.24148 0.24361 0.24421 0.24981 Eigenvalues --- 0.25067 0.25777 0.25921 0.26317 0.28588 Eigenvalues --- 0.29260 0.30048 0.30695 0.31798 0.32508 Eigenvalues --- 0.33226 0.33764 0.34400 0.35006 0.35076 Eigenvalues --- 0.35276 0.35330 0.35348 0.35416 0.35476 Eigenvalues --- 0.35498 0.35612 0.35734 0.35834 0.35976 Eigenvalues --- 0.36038 0.36583 0.36904 0.40501 0.42222 Eigenvalues --- 0.42758 0.43612 0.44103 0.46041 0.46441 Eigenvalues --- 0.46934 0.47912 0.48293 0.49441 0.50048 Eigenvalues --- 0.50434 0.51154 0.51947 0.52356 0.53559 Eigenvalues --- 0.55106 0.56397 0.57331 0.58990 0.60952 Eigenvalues --- 0.65026 0.68796 1.36193 Eigenvalue 1 is 9.17D-05 Eigenvector: D87 D88 D85 D86 D75 1 0.36945 0.36937 0.34608 0.34600 -0.25935 D76 D77 D79 D78 D80 1 -0.23866 -0.22824 -0.21688 -0.20755 -0.19619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.86317486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50927 0.49073 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 3.29525 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 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-0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.074136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736305 5.274864 7.320888 2 9 0 -1.123055 7.876734 3.772009 3 9 0 3.835480 9.718903 3.966030 4 8 0 3.139514 5.676851 4.877758 5 1 0 3.375767 5.429612 3.957708 6 7 0 5.315306 7.409274 0.968823 7 7 0 4.492642 6.003551 2.517668 8 7 0 4.995987 7.113691 3.109414 9 7 0 2.017718 7.547272 8.472105 10 7 0 -0.450833 9.375511 15.436374 11 6 0 4.704473 6.230975 1.235780 12 6 0 5.476689 7.937755 2.169111 13 6 0 4.934613 7.259147 4.554477 14 6 0 3.531338 6.986409 5.059816 15 6 0 2.381292 8.044125 4.921533 16 6 0 1.045405 7.519547 4.568063 17 6 0 0.091959 8.346650 4.105499 18 6 0 0.284428 9.777031 4.191777 19 6 0 1.559786 10.217602 4.181865 20 6 0 2.589961 9.395357 4.385728 21 6 0 3.041155 7.614158 6.291952 22 6 0 2.292204 6.927087 7.364067 23 6 0 1.092721 5.481174 8.897026 24 6 0 1.334457 6.743316 9.357970 25 6 0 0.942925 7.293607 10.668798 26 6 0 0.244934 6.523205 11.605687 27 6 0 -0.115649 7.053188 12.831504 28 6 0 0.219846 8.374848 13.142215 29 6 0 0.916780 9.154792 12.215436 30 6 0 1.272229 8.614014 10.991744 31 6 0 -0.151330 8.928531 14.411477 32 1 0 4.408287 5.522831 0.475197 33 1 0 5.924574 8.893001 2.399475 34 1 0 0.838227 6.466211 4.697918 35 1 0 -0.579233 10.397422 4.425113 36 1 0 3.648516 8.419299 6.691395 37 1 0 0.584017 4.666049 9.389152 38 1 0 -0.023081 5.497357 11.381892 39 1 0 -0.656163 6.448262 13.550073 40 1 0 1.176627 10.179042 12.456514 41 1 0 1.812029 9.211786 10.268473 42 1 0 5.280211 8.255189 4.811226 43 1 0 5.595945 6.520766 5.014269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247877 0.000000 3 F 5.950722 5.293232 0.000000 4 O 2.845958 4.922567 4.201642 0.000000 5 H 3.744698 5.124675 4.313863 0.981546 0.000000 6 N 7.596952 7.037674 4.062944 4.797408 4.076065 7 N 5.585634 6.051301 4.041467 2.740020 1.910636 8 N 5.634122 6.201930 2.977867 2.939054 2.486129 9 N 2.562875 5.662500 5.322119 4.204311 5.168032 10 N 9.352004 11.779458 12.249865 11.749683 12.726851 11 C 6.837595 6.565140 4.513873 4.002518 3.133135 12 C 6.900889 6.791879 3.015787 4.232120 3.728771 13 C 4.671144 6.139138 2.757673 2.414653 2.476556 14 C 3.356185 4.910652 2.958951 1.378990 1.913756 15 C 3.720446 3.691866 2.415063 2.486122 2.958651 16 C 3.618562 2.337415 3.603349 2.806551 3.189192 17 C 4.741146 1.344729 3.989546 4.124536 4.394809 18 C 5.671754 2.401738 3.558695 5.043170 5.339590 19 C 5.857925 3.584032 2.339672 4.857800 5.125707 20 C 5.130531 4.058246 1.353568 3.790961 4.065442 21 C 2.869431 4.874393 3.235864 2.400579 3.214483 22 C 1.743768 5.046653 4.660750 2.909082 3.875541 23 C 1.714926 6.075703 7.056613 4.514661 5.441674 24 C 2.543135 6.207010 6.646973 4.946502 5.920777 25 C 3.989144 7.223159 7.692596 6.401176 7.377799 26 C 4.705533 8.066595 9.026011 7.372920 8.336045 27 C 6.079396 9.152462 10.065490 8.703590 9.673171 28 C 6.767377 9.479044 9.953977 9.170873 10.148370 29 C 6.299369 8.779854 8.768678 8.418915 9.386887 30 C 4.984021 7.642352 7.559874 7.035233 8.002684 31 C 8.196883 10.735400 11.208332 10.596928 11.574288 32 H 7.352855 6.856061 5.488264 4.584327 3.633549 33 H 7.406270 7.251602 2.738708 4.923623 4.573792 34 H 3.017586 2.587182 4.483212 2.439540 2.839288 35 H 6.323593 2.660105 4.490082 6.026421 6.367073 36 H 3.733669 5.620061 3.025151 3.327068 4.060254 37 H 2.444614 6.691405 8.094047 5.282515 6.154468 38 H 4.431331 8.048708 9.365092 7.234500 8.165492 39 H 6.775213 9.892880 11.078169 9.497963 10.455026 40 H 7.123121 9.274147 8.908959 9.031069 9.981133 41 H 4.918673 7.252664 6.638698 6.581625 7.521693 42 H 5.266878 6.498078 2.223524 3.351840 3.512732 43 H 4.665789 6.966120 3.798173 2.600938 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630508 6.149515 0.000000 10 N 15.697913 14.237311 13.665197 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200326 14.602155 13 C 3.608930 2.433198 1.453661 4.892760 12.324679 14 C 4.483032 2.890092 2.442430 3.774828 11.368309 15 C 4.963404 3.794774 3.314530 3.603555 10.970661 16 C 5.585582 4.287867 4.230776 4.023395 11.126703 17 C 6.164475 5.232335 5.153820 4.838884 11.390431 18 C 6.426775 5.894986 5.519391 5.128092 11.275761 19 C 5.684564 5.397168 4.753092 5.074103 11.463668 20 C 4.800757 4.314417 3.553018 4.521212 11.461396 21 C 5.792188 4.352711 3.768340 2.409349 9.945692 22 C 7.090190 5.402077 5.044536 1.299122 8.870240 23 C 9.187175 7.247658 7.169173 2.303245 7.766047 24 C 9.309589 7.570411 7.251789 1.377661 6.860226 25 C 10.640517 8.983633 8.579276 2.458656 5.385783 26 C 11.816796 10.045156 9.752325 3.743103 4.826375 27 C 13.051638 11.345188 10.984149 4.878497 3.505835 28 C 13.232064 11.694479 11.182984 5.072194 2.591197 29 C 12.201645 10.805730 10.184579 4.220037 3.506213 30 C 10.874594 9.433745 8.845816 2.835890 4.827376 31 C 14.590997 13.099034 12.550903 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588581 16.195401 33 H 2.149284 3.226969 2.128904 7.345158 14.520309 34 H 5.902520 4.280455 4.497726 4.099315 11.200007 35 H 7.457918 6.976271 6.602804 5.589781 11.059325 36 H 6.045342 4.895751 4.043622 2.567267 9.705342 37 H 10.040533 8.017703 8.055529 3.346329 7.734264 38 H 11.856888 9.961047 9.810070 4.102910 5.626888 39 H 13.959578 12.182853 11.891045 5.843220 3.488420 40 H 12.520676 11.278801 10.552354 4.848626 3.489105 41 H 10.099776 8.806443 8.111209 2.457612 5.643983 42 H 3.934573 3.309161 2.068808 4.954496 12.124098 43 H 4.151365 2.778094 2.083262 5.080753 12.382785 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719052 4.143504 2.696362 1.568595 0.000000 16 C 5.114029 5.056297 3.897939 2.589578 1.478078 17 C 5.829806 5.736907 4.983527 3.819725 2.449179 18 C 6.391340 5.868022 5.300520 4.368465 2.816442 19 C 5.870405 4.958931 4.503415 3.885668 2.438438 20 C 4.940308 3.920611 3.176359 2.672754 1.468488 21 C 5.499518 4.799413 2.594232 1.467143 1.580614 22 C 6.622652 6.176566 3.871226 2.616973 2.687319 23 C 8.503037 8.397547 6.064573 4.789234 4.902415 24 C 8.808489 8.382391 6.025011 4.833168 4.740248 25 C 10.210791 9.654773 7.302033 6.185057 5.971871 26 C 11.291938 10.882150 8.500251 7.339172 7.180191 27 C 12.584531 12.072421 9.698286 8.585110 8.353701 28 C 12.902374 12.175158 9.860176 8.844146 8.506518 29 C 11.976984 11.099666 8.855887 7.920902 7.521928 30 C 10.613105 9.796615 7.529086 6.552895 6.196956 31 C 14.298763 13.510432 11.216689 10.236574 9.861815 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879850 4.054638 4.431277 34 H 5.195151 5.484126 4.174890 2.766663 2.218303 35 H 7.446386 6.914744 6.345707 5.379093 3.814334 36 H 5.972230 4.901546 2.750712 2.174615 2.208851 37 H 9.268475 9.315111 7.001852 5.728344 5.882280 38 H 11.217466 11.003561 8.619526 7.404040 7.348692 39 H 13.432254 13.013715 10.622385 9.482048 9.285721 40 H 12.407168 11.372976 9.224448 8.393373 7.923701 41 H 9.941881 8.980677 6.798021 5.919327 5.502478 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893029 3.180724 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638894 3.743645 4.085132 3.663993 2.647628 22 C 3.118198 4.180252 4.713467 4.635767 3.879629 23 C 4.785094 5.671967 6.422390 6.699600 6.157464 24 C 4.860998 5.630536 6.082396 6.238069 5.773457 25 C 6.105778 6.701488 6.967986 7.142169 6.826936 26 C 7.152735 7.720180 8.096605 8.395865 8.116417 27 C 8.357632 8.823793 9.067760 9.361456 9.172634 28 C 8.656164 9.037665 9.059836 9.245489 9.128798 29 C 7.821310 8.191734 8.072556 8.129040 8.010102 30 C 6.520199 6.991773 6.969068 7.002045 6.781324 31 C 10.015499 10.325259 10.264118 10.451536 10.404242 32 H 5.661042 6.307435 6.994098 6.625271 5.796121 33 H 5.513206 6.101509 5.983737 4.897229 3.913720 34 H 1.081342 2.108062 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477683 4.397867 4.405521 3.727522 2.718331 37 H 5.621231 6.458014 7.295520 7.673833 7.171082 38 H 7.187432 7.815216 8.373048 8.753660 8.424292 39 H 9.204320 9.662482 9.977130 10.338360 10.159129 40 H 8.325732 8.618215 8.322471 8.283606 8.230994 41 H 5.995504 6.456729 6.291209 6.174309 5.936798 42 H 4.305099 5.236828 5.259046 4.253083 2.952706 43 H 4.680179 5.869717 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975494 4.405849 3.776806 2.419851 28 C 7.447451 6.306954 5.211228 4.269047 2.794587 29 C 6.478748 5.512734 4.953612 3.762284 2.420079 30 C 5.120239 4.128693 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330667 7.342090 9.051073 9.478486 10.911182 33 H 5.010083 6.458027 8.786668 8.608774 9.785530 34 H 2.951546 3.071614 4.320599 4.694585 6.028844 35 H 4.933442 5.378274 6.852950 6.430224 7.136823 36 H 1.084755 2.125739 4.475430 3.908249 4.940359 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723938 2.737075 2.160597 39 H 8.228596 6.869411 5.064060 4.650091 3.401975 40 H 6.932310 6.144326 5.894655 4.629265 3.402394 41 H 4.458238 3.726391 4.039274 2.674030 2.143599 42 H 2.759863 4.148378 6.474873 6.207062 7.351723 43 H 3.058584 4.074476 6.036189 6.089134 7.363531 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642962 12.775562 11.401230 33 H 11.073780 12.194115 12.174517 11.022687 9.774929 34 H 6.933436 8.210338 8.679369 7.984217 6.664358 35 H 8.200577 9.059041 8.984276 8.029403 7.051886 36 H 6.271349 7.330494 7.305535 6.206316 4.917078 37 H 2.911534 4.247088 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632409 9.740891 9.748178 8.641246 7.375057 43 H 8.490002 9.696131 9.919857 8.982732 7.668534 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461281 4.166536 0.000000 34 H 10.069533 5.609516 6.086303 0.000000 35 H 10.102882 8.014913 6.976102 4.187843 0.000000 36 H 8.619619 6.899848 4.881128 3.960584 5.188725 37 H 6.628215 9.737439 9.759317 5.031192 7.670950 38 H 4.579060 11.772581 11.295522 6.808527 8.527409 39 H 2.673688 14.051956 13.176445 8.977426 9.943173 40 H 2.673786 13.254279 11.195577 8.607872 8.223998 41 H 4.593419 10.782264 8.884581 6.286300 6.424074 42 H 11.050785 5.198768 2.576539 4.790042 6.250706 43 H 11.275462 4.796830 3.545792 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634691 2.242912 0.000000 39 H 8.334069 4.693356 2.450719 0.000000 40 H 6.514870 6.336639 4.950988 4.298105 0.000000 41 H 4.098318 4.790088 4.290025 4.949539 2.475247 42 H 2.494873 7.476200 8.882803 10.717880 8.887690 43 H 3.195256 6.906447 8.553797 10.580835 9.396828 41 42 43 41 H 0.000000 42 H 6.536429 0.000000 43 H 7.011867 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203039 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4799035283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000000 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2342 42. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000881 0.000000219 -0.000000511 2 9 0.000000516 0.000001871 -0.000000504 3 9 0.000001107 -0.000000160 0.000000775 4 8 -0.000000622 -0.000000054 -0.000000038 5 1 -0.000000304 0.000000111 -0.000000283 6 7 0.000000792 -0.000000227 0.000000501 7 7 0.000000147 -0.000000138 0.000000020 8 7 0.000000388 -0.000000293 0.000000271 9 7 -0.000000324 -0.000000282 -0.000000138 10 7 -0.000000661 -0.000000702 -0.000000235 11 6 0.000000379 0.000000160 0.000000034 12 6 0.000000976 -0.000000335 0.000000794 13 6 0.000000279 -0.000000698 0.000000535 14 6 0.000000046 0.000000072 -0.000000025 15 6 0.000000504 0.000000357 -0.000000191 16 6 0.000000394 0.000000753 -0.000000148 17 6 0.000000834 0.000001653 -0.000000128 18 6 0.000001198 0.000001031 0.000000130 19 6 0.000001598 0.000000674 0.000000481 20 6 0.000001308 0.000000488 0.000000258 21 6 0.000000120 -0.000000483 0.000000606 22 6 -0.000000243 -0.000000023 -0.000000203 23 6 -0.000001190 -0.000000077 -0.000000411 24 6 -0.000000725 -0.000000159 -0.000000367 25 6 -0.000000732 -0.000000296 -0.000000235 26 6 -0.000001214 -0.000000179 -0.000000381 27 6 -0.000001106 -0.000000267 -0.000000597 28 6 -0.000000710 -0.000000453 -0.000000178 29 6 -0.000000270 -0.000000649 0.000000069 30 6 -0.000000230 -0.000000282 0.000000103 31 6 -0.000000675 -0.000000455 0.000000015 32 1 0.000000225 0.000000393 -0.000000059 33 1 0.000001235 -0.000000595 0.000000781 34 1 -0.000000075 0.000000955 -0.000000425 35 1 0.000001498 0.000001657 0.000000121 36 1 0.000000371 -0.000000526 0.000000265 37 1 -0.000001573 0.000000114 -0.000000827 38 1 -0.000001551 -0.000000039 -0.000000767 39 1 -0.000001532 -0.000000217 -0.000000680 40 1 0.000000120 -0.000000644 0.000000320 41 1 0.000000079 -0.000000500 0.000000285 42 1 0.000000639 -0.000000827 0.000000622 43 1 -0.000000137 -0.000000948 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000064 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 32 DE= 2.09D-11 DEPred=-7.07D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.09D-04 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00109 0.00247 0.00367 0.00988 Eigenvalues --- 0.01179 0.01467 0.01541 0.01573 0.01799 Eigenvalues --- 0.01848 0.01876 0.01924 0.02030 0.02084 Eigenvalues --- 0.02119 0.02169 0.02173 0.02199 0.02205 Eigenvalues --- 0.02216 0.02231 0.02237 0.02244 0.02391 Eigenvalues --- 0.02417 0.02480 0.02535 0.02582 0.02609 Eigenvalues --- 0.02876 0.03585 0.04355 0.05021 0.05372 Eigenvalues --- 0.05672 0.05816 0.05940 0.06560 0.07318 Eigenvalues --- 0.08018 0.08658 0.09151 0.10058 0.12423 Eigenvalues --- 0.13085 0.14844 0.15850 0.15880 0.15955 Eigenvalues --- 0.15994 0.16002 0.16012 0.16016 0.16164 Eigenvalues --- 0.16513 0.17800 0.19046 0.20458 0.21187 Eigenvalues --- 0.22031 0.22387 0.22885 0.22942 0.23920 Eigenvalues --- 0.23997 0.24181 0.24401 0.24420 0.24990 Eigenvalues --- 0.25067 0.25734 0.25894 0.26394 0.28660 Eigenvalues --- 0.29630 0.29948 0.30944 0.32055 0.32502 Eigenvalues --- 0.33195 0.33753 0.34444 0.35002 0.35092 Eigenvalues --- 0.35274 0.35333 0.35360 0.35418 0.35476 Eigenvalues --- 0.35502 0.35610 0.35768 0.35833 0.35979 Eigenvalues --- 0.36041 0.36578 0.36744 0.40508 0.42258 Eigenvalues --- 0.42761 0.43644 0.44373 0.46025 0.46589 Eigenvalues --- 0.46953 0.47956 0.48273 0.49517 0.50206 Eigenvalues --- 0.50277 0.51444 0.51949 0.52804 0.53692 Eigenvalues --- 0.55759 0.56400 0.58399 0.59951 0.60945 Eigenvalues --- 0.65044 0.67897 1.37419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.09643036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77024 0.22976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29525 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79317 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 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0.00000 2.12013 A59 2.08869 0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 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0.00001 0.00001 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00001 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08270 0.00000 0.00000 0.00001 0.00001 -2.08269 D59 -0.21596 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00001 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08944 0.00000 0.00001 0.00004 0.00005 -0.08938 D76 3.02492 0.00000 0.00001 0.00005 0.00005 3.02497 D77 1.24996 0.00000 0.00001 0.00004 0.00005 1.25001 D78 -1.91887 0.00000 0.00001 0.00004 0.00005 -1.91882 D79 -2.68625 0.00000 0.00001 0.00004 0.00005 -2.68621 D80 0.42810 0.00000 0.00001 0.00004 0.00005 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13882 0.00000 0.00001 -0.00003 -0.00003 3.13880 D86 -0.00279 0.00000 0.00001 -0.00003 -0.00002 -0.00281 D87 -0.00362 0.00000 0.00001 -0.00003 -0.00002 -0.00365 D88 3.13795 0.00000 0.00001 -0.00003 -0.00002 3.13793 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.713900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736403 5.274829 7.320919 2 9 0 -1.123066 7.876767 3.772131 3 9 0 3.835489 9.718893 3.966015 4 8 0 3.139521 5.676843 4.877745 5 1 0 3.375757 5.429611 3.957690 6 7 0 5.315265 7.409278 0.968787 7 7 0 4.492605 6.003555 2.517635 8 7 0 4.995971 7.113685 3.109381 9 7 0 2.017748 7.547260 8.472105 10 7 0 -0.450959 9.375551 15.436306 11 6 0 4.704421 6.230985 1.235746 12 6 0 5.476671 7.937749 2.169076 13 6 0 4.934623 7.259132 4.554446 14 6 0 3.531355 6.986397 5.059808 15 6 0 2.381316 8.044122 4.921556 16 6 0 1.045415 7.519557 4.568117 17 6 0 0.091962 8.346671 4.105589 18 6 0 0.284445 9.777051 4.191874 19 6 0 1.559807 10.217608 4.181925 20 6 0 2.589982 9.395355 4.385752 21 6 0 3.041202 7.614140 6.291959 22 6 0 2.292260 6.927066 7.364079 23 6 0 1.092803 5.481145 8.897049 24 6 0 1.334499 6.743300 9.357976 25 6 0 0.942935 7.293602 10.668790 26 6 0 0.244928 6.523206 11.605671 27 6 0 -0.115689 7.053201 12.831473 28 6 0 0.219789 8.374867 13.142177 29 6 0 0.916739 9.154805 12.215405 30 6 0 1.272220 8.614016 10.991727 31 6 0 -0.151425 8.928562 14.411422 32 1 0 4.408215 5.522850 0.475161 33 1 0 5.924571 8.892988 2.399441 34 1 0 0.838233 6.466221 4.697970 35 1 0 -0.579203 10.397447 4.425245 36 1 0 3.648576 8.419273 6.691397 37 1 0 0.584116 4.666013 9.389183 38 1 0 -0.023076 5.497354 11.381880 39 1 0 -0.656216 6.448279 13.550035 40 1 0 1.176571 10.179061 12.456477 41 1 0 1.812032 9.211784 10.268462 42 1 0 5.280228 8.255171 4.811195 43 1 0 5.595961 6.520746 5.014221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950735 5.293231 0.000000 4 O 2.845954 4.922571 4.201642 0.000000 5 H 3.744696 5.124687 4.313857 0.981546 0.000000 6 N 7.596953 7.037712 4.062934 4.797410 4.076065 7 N 5.585627 6.051318 4.041453 2.740018 1.910633 8 N 5.634113 6.201947 2.977859 2.939053 2.486127 9 N 2.562876 5.662425 5.322125 4.204314 5.168034 10 N 9.352004 11.779264 12.249861 11.749689 12.726854 11 C 6.837595 6.565170 4.513858 4.002517 3.133134 12 C 6.900887 6.791910 3.015782 4.232122 3.728772 13 C 4.671129 6.139144 2.757674 2.414654 2.476556 14 C 3.356180 4.910653 2.958955 1.378990 1.913755 15 C 3.720463 3.691867 2.415064 2.486123 2.958652 16 C 3.618589 2.337415 3.603348 2.806554 3.189199 17 C 4.741176 1.344730 3.989545 4.124539 4.394818 18 C 5.671782 2.401739 3.558695 5.043172 5.339596 19 C 5.857947 3.584031 2.339672 4.857799 5.125708 20 C 5.130550 4.058247 1.353567 3.790961 4.065441 21 C 2.869431 4.874386 3.235876 2.400581 3.214484 22 C 1.743769 5.046631 4.660761 2.909084 3.875542 23 C 1.714926 6.075679 7.056623 4.514660 5.441673 24 C 2.543135 6.206935 6.646980 4.946504 5.920777 25 C 3.989145 7.223043 7.692600 6.401179 7.377801 26 C 4.705533 8.066467 9.026012 7.372923 8.336046 27 C 6.079396 9.152309 10.065489 8.703594 9.673173 28 C 6.767377 9.478878 9.953976 9.170878 10.148373 29 C 6.299370 8.779696 8.768679 8.418921 9.386890 30 C 4.984022 7.642219 7.559877 7.035238 8.002686 31 C 8.196884 10.735217 11.208329 10.596934 11.574290 32 H 7.352856 6.856093 5.488247 4.584326 3.633548 33 H 7.406266 7.251633 2.738711 4.923626 4.573793 34 H 3.017612 2.587182 4.483211 2.439542 2.839297 35 H 6.323620 2.660108 4.490082 6.026422 6.367080 36 H 3.733662 5.620054 3.025171 3.327070 4.060255 37 H 2.444614 6.691389 8.094058 5.282513 6.154466 38 H 4.431331 8.048595 9.365094 7.234502 8.165492 39 H 6.775212 9.892722 11.078167 9.497966 10.455027 40 H 7.123122 9.273983 8.908959 9.031075 9.981136 41 H 4.918674 7.252544 6.638703 6.581631 7.521697 42 H 5.266864 6.498079 2.223529 3.351840 3.512731 43 H 4.665764 6.966126 3.798176 2.600942 2.690008 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197099 6.630509 6.149521 0.000000 10 N 15.697919 14.237318 13.665217 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200333 14.602173 13 C 3.608930 2.433198 1.453661 4.892773 12.324715 14 C 4.483035 2.890090 2.442431 3.774831 11.368315 15 C 4.963412 3.794772 3.314530 3.603533 10.970617 16 C 5.585602 4.287873 4.230784 4.023347 11.126606 17 C 6.164505 5.232346 5.153832 4.838820 11.390281 18 C 6.426802 5.894994 5.519401 5.128029 11.275604 19 C 5.684579 5.397167 4.753095 5.074062 11.463564 20 C 4.800762 4.314411 3.553016 4.521193 11.461346 21 C 5.792192 4.352709 3.768340 2.409350 9.945694 22 C 7.090193 5.402075 5.044536 1.299122 8.870240 23 C 9.187176 7.247654 7.169171 2.303244 7.766047 24 C 9.309592 7.570411 7.251793 1.377661 6.860226 25 C 10.640521 8.983635 8.579285 2.458656 5.385783 26 C 11.816799 10.045158 9.752335 3.743103 4.826375 27 C 13.051642 11.345192 10.984162 4.878498 3.505833 28 C 13.232069 11.694484 11.183000 5.072195 2.591196 29 C 12.201651 10.805736 10.184595 4.220037 3.506213 30 C 10.874600 9.433749 8.845830 2.835891 4.827376 31 C 14.591002 13.099040 12.550921 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195392 33 H 2.149284 3.226968 2.128904 7.345168 14.520334 34 H 5.902540 4.280462 4.497734 4.099268 11.199913 35 H 7.457949 6.976281 6.602814 5.589704 11.059121 36 H 6.045346 4.895750 4.043621 2.567280 9.705363 37 H 10.040534 8.017698 8.055525 3.346329 7.734263 38 H 11.856890 9.961047 9.810077 4.102910 5.626887 39 H 13.959581 12.182857 11.891058 5.843220 3.488419 40 H 12.520683 11.278808 10.552372 4.848626 3.489106 41 H 10.099783 8.806448 8.111223 2.457612 5.643984 42 H 3.934573 3.309161 2.068808 4.954510 12.124138 43 H 4.151363 2.778098 2.083263 5.080777 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538567 0.000000 14 C 4.070649 3.611877 1.516224 0.000000 15 C 4.719055 4.143511 2.696360 1.568594 0.000000 16 C 5.114043 5.056314 3.897941 2.589579 1.478079 17 C 5.829829 5.736933 4.983531 3.819726 2.449180 18 C 6.391359 5.868046 5.300522 4.368465 2.816442 19 C 5.870412 4.958946 4.503414 3.885667 2.438437 20 C 4.940306 3.920617 3.176358 2.672754 1.468488 21 C 5.499519 4.799416 2.594230 1.467143 1.580613 22 C 6.622652 6.176570 3.871226 2.616972 2.687316 23 C 8.503035 8.397548 6.064571 4.789232 4.902414 24 C 8.808488 8.382397 6.025021 4.833169 4.740231 25 C 10.210791 9.654782 7.302052 6.185060 5.971844 26 C 11.291936 10.882159 8.500271 7.339174 7.180163 27 C 12.584530 12.072432 9.698311 8.585114 8.353667 28 C 12.902374 12.175172 9.860205 8.844151 8.506480 29 C 11.976985 11.099681 8.855917 7.920908 7.521890 30 C 10.613106 9.796628 7.529110 6.552901 6.196923 31 C 14.298763 13.510448 11.216723 10.236580 9.861773 32 H 1.080594 3.137306 4.464566 4.891813 5.498687 33 H 3.151066 1.079891 2.879849 4.054642 4.431286 34 H 5.195166 5.484142 4.174892 2.766662 2.218303 35 H 7.446407 6.914768 6.345706 5.379091 3.814332 36 H 5.972231 4.901549 2.750710 2.174617 2.208851 37 H 9.268473 9.315111 7.001847 5.728341 5.882282 38 H 11.217464 11.003568 8.619542 7.404042 7.348668 39 H 13.432251 13.013726 10.622410 9.482051 9.285687 40 H 12.407169 11.372992 9.224481 8.393380 7.923661 41 H 9.941883 8.980690 6.798044 5.919333 5.502447 42 H 4.148822 2.668359 1.085107 2.174892 2.908679 43 H 3.893030 3.180719 1.092692 2.116957 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436711 2.723662 2.344948 1.333756 0.000000 21 C 2.638890 3.743639 4.085125 3.663990 2.647632 22 C 3.118184 4.180233 4.713451 4.635759 3.879629 23 C 4.785083 5.671950 6.422377 6.699595 6.157466 24 C 4.860956 5.630477 6.082340 6.238035 5.773443 25 C 6.105715 6.701397 6.967895 7.142111 6.826910 26 C 7.152668 7.720082 8.096509 8.395804 8.116388 27 C 8.357553 8.823675 9.067642 9.361380 9.172598 28 C 8.656079 9.037536 9.059702 9.245401 9.128756 29 C 7.821227 8.191609 8.072424 8.128953 8.010061 30 C 6.520126 6.991666 6.968956 7.001972 6.781291 31 C 10.015407 10.325117 10.263970 10.451438 10.404195 32 H 5.661056 6.307457 6.994117 6.625277 5.796118 33 H 5.513224 6.101536 5.983762 4.897248 3.913731 34 H 1.081343 2.108062 3.394762 3.854851 3.427234 35 H 3.307876 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397861 4.405514 3.727522 2.718338 37 H 5.621226 6.458005 7.295514 7.673833 7.171088 38 H 7.187374 7.815130 8.372966 8.753609 8.424269 39 H 9.204240 9.662362 9.977011 10.338283 10.159092 40 H 8.325646 8.618083 8.322329 8.283511 8.230950 41 H 5.995437 6.456630 6.291102 6.174239 5.936766 42 H 4.305097 5.236828 5.259043 4.253079 2.952702 43 H 4.680182 5.869721 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424743 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102854 4.727132 3.023478 2.507537 1.399454 27 C 7.283259 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211228 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342090 9.051071 9.478483 10.911177 33 H 5.010087 6.458031 8.786670 8.608782 9.785544 34 H 2.951540 3.071597 4.320584 4.694540 6.028781 35 H 4.933431 5.378251 6.852931 6.430154 7.136708 36 H 1.084755 2.125741 4.475430 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208884 2.944549 38 H 6.306971 4.852585 2.723938 2.737075 2.160598 39 H 8.228597 6.869411 5.064060 4.650091 3.401975 40 H 6.932312 6.144326 5.894655 4.629265 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759859 4.148377 6.474871 6.207072 7.351744 43 H 3.058581 4.074478 6.036187 6.089154 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247118 13.642954 12.775556 11.401225 33 H 11.073793 12.194132 12.174537 11.022707 9.774947 34 H 6.933368 8.210261 8.679287 7.984138 6.664289 35 H 8.200454 9.058890 8.984103 8.029233 7.051743 36 H 6.271362 7.330510 7.305553 6.206336 4.917096 37 H 2.911534 4.247088 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867069 40 H 3.867442 3.403168 2.154235 1.083848 2.145695 41 H 3.387093 3.865826 3.390266 2.143684 1.082514 42 H 8.632430 9.740919 9.748211 8.641279 7.375085 43 H 8.490040 9.696179 9.919912 8.982785 7.668578 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461303 4.166537 0.000000 34 H 10.069443 5.609531 6.086319 0.000000 35 H 10.102690 8.014936 6.976127 4.187844 0.000000 36 H 8.619639 6.899849 4.881132 3.960580 5.188712 37 H 6.628215 9.737437 9.759317 5.031183 7.670940 38 H 4.579059 11.772575 11.295533 6.808466 8.527307 39 H 2.673688 14.051947 13.176461 8.977347 9.943020 40 H 2.673785 13.254273 11.195600 8.607791 8.223814 41 H 4.593419 10.782261 8.884599 6.286237 6.423939 42 H 11.050822 5.198768 2.576538 4.790040 6.250699 43 H 11.275523 4.796833 3.545785 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634702 2.242912 0.000000 39 H 8.334085 4.693356 2.450718 0.000000 40 H 6.514891 6.336639 4.950988 4.298105 0.000000 41 H 4.098337 4.790088 4.290025 4.949539 2.475246 42 H 2.494870 7.476195 8.882820 10.717908 8.887727 43 H 3.195251 6.906440 8.553829 10.580884 9.396885 41 42 43 41 H 0.000000 42 H 6.536456 0.000000 43 H 7.011908 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814421367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000063 -0.000035 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000795 0.000000344 -0.000000560 2 9 0.000000563 0.000001933 -0.000000520 3 9 0.000001398 -0.000000192 0.000000636 4 8 -0.000000755 -0.000000101 0.000000244 5 1 -0.000000287 0.000000043 -0.000000519 6 7 0.000000762 -0.000000426 0.000000868 7 7 0.000000017 -0.000000326 0.000000116 8 7 0.000000610 -0.000000348 0.000000508 9 7 -0.000000173 -0.000000309 0.000000026 10 7 -0.000000664 -0.000000502 0.000000179 11 6 0.000000529 0.000000443 -0.000000321 12 6 0.000000826 -0.000000082 0.000000401 13 6 0.000000339 -0.000000724 0.000000420 14 6 0.000000407 0.000000587 0.000000109 15 6 -0.000000027 -0.000000133 -0.000000364 16 6 0.000000596 0.000000556 -0.000000124 17 6 0.000000766 0.000001858 -0.000000101 18 6 0.000000934 0.000000835 0.000000010 19 6 0.000001417 0.000001014 0.000000440 20 6 0.000001483 0.000000376 0.000000737 21 6 0.000000144 -0.000000533 0.000000682 22 6 -0.000000556 -0.000000018 -0.000000399 23 6 -0.000001465 -0.000000121 -0.000000365 24 6 -0.000000650 -0.000000143 -0.000000443 25 6 -0.000000778 -0.000000394 -0.000000245 26 6 -0.000001372 -0.000000176 -0.000000253 27 6 -0.000001099 -0.000000561 -0.000000803 28 6 -0.000000579 -0.000000279 -0.000000206 29 6 -0.000000222 -0.000000731 -0.000000141 30 6 -0.000000131 -0.000000023 0.000000218 31 6 -0.000000750 -0.000000664 -0.000000261 32 1 0.000000238 0.000000343 0.000000006 33 1 0.000001272 -0.000000635 0.000000755 34 1 -0.000000049 0.000001078 -0.000000421 35 1 0.000001537 0.000001586 0.000000072 36 1 0.000000436 -0.000000574 0.000000204 37 1 -0.000001509 0.000000131 -0.000000794 38 1 -0.000001513 0.000000018 -0.000000759 39 1 -0.000001521 -0.000000224 -0.000000638 40 1 0.000000152 -0.000000624 0.000000350 41 1 0.000000046 -0.000000537 0.000000311 42 1 0.000000680 -0.000000833 0.000000617 43 1 -0.000000258 -0.000000932 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000102 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 33 DE= -9.55D-12 DEPred=-2.71D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.39D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00114 0.00278 0.00379 0.00922 Eigenvalues --- 0.01225 0.01421 0.01532 0.01581 0.01810 Eigenvalues --- 0.01851 0.01896 0.01929 0.02046 0.02086 Eigenvalues --- 0.02120 0.02162 0.02171 0.02173 0.02207 Eigenvalues --- 0.02216 0.02233 0.02239 0.02246 0.02383 Eigenvalues --- 0.02434 0.02512 0.02544 0.02583 0.02615 Eigenvalues --- 0.02850 0.03520 0.04255 0.05073 0.05365 Eigenvalues --- 0.05720 0.05798 0.06023 0.06573 0.07344 Eigenvalues --- 0.07858 0.08568 0.09160 0.10082 0.12379 Eigenvalues --- 0.13060 0.14748 0.15846 0.15896 0.15942 Eigenvalues --- 0.15990 0.16002 0.16011 0.16012 0.16149 Eigenvalues --- 0.16505 0.17698 0.19051 0.20764 0.21193 Eigenvalues --- 0.22027 0.22159 0.22883 0.22943 0.23939 Eigenvalues --- 0.24025 0.24170 0.24377 0.24445 0.24984 Eigenvalues --- 0.25080 0.25819 0.25896 0.26402 0.28335 Eigenvalues --- 0.29471 0.29952 0.30738 0.31877 0.32561 Eigenvalues --- 0.33212 0.33672 0.34434 0.34994 0.35103 Eigenvalues --- 0.35259 0.35324 0.35347 0.35424 0.35476 Eigenvalues --- 0.35521 0.35608 0.35761 0.35825 0.35980 Eigenvalues --- 0.36037 0.36288 0.36725 0.40521 0.42204 Eigenvalues --- 0.42760 0.43728 0.44716 0.46021 0.46578 Eigenvalues --- 0.46945 0.47802 0.48247 0.49494 0.50013 Eigenvalues --- 0.50278 0.51305 0.52065 0.52549 0.53465 Eigenvalues --- 0.55621 0.56399 0.57324 0.59509 0.61154 Eigenvalues --- 0.64973 0.67293 1.35579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.89552938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34565667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00001 0.00001 2.96422 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 -0.00000 -0.00000 2.03130 A27 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94737 0.00000 0.00000 0.00000 0.00000 1.94738 A29 2.08071 0.00000 0.00000 0.00001 0.00001 2.08072 A30 2.10288 -0.00000 0.00000 -0.00001 -0.00001 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 0.00001 0.00001 2.03577 A38 2.06116 0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 -0.00000 0.00000 -0.00000 -0.00000 2.17161 A40 2.12660 -0.00000 0.00000 -0.00001 -0.00001 2.12659 A41 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05311 A42 2.11294 0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 -0.00000 0.00000 0.00001 0.00001 2.10980 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92955 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 -0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 D1 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14029 D5 -0.81330 -0.00000 0.00000 0.00001 0.00001 -0.81329 D6 1.73279 0.00000 0.00000 0.00001 0.00001 1.73280 D7 2.95373 0.00000 0.00000 0.00001 0.00001 2.95374 D8 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 -0.00001 -0.00001 3.12641 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12943 -0.00000 0.00000 0.00001 0.00001 -3.12942 D19 0.01040 0.00000 0.00000 0.00001 0.00001 0.01041 D20 -0.87077 -0.00000 0.00000 -0.00002 -0.00002 -0.87079 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02771 D22 1.18545 -0.00000 0.00000 -0.00002 -0.00002 1.18542 D23 2.25210 -0.00000 0.00000 -0.00003 -0.00003 2.25207 D24 0.09519 -0.00000 0.00000 -0.00004 -0.00004 0.09515 D25 -1.97487 -0.00000 0.00000 -0.00004 -0.00004 -1.97490 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12523 0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34852 0.00000 0.00000 0.00001 0.00001 -1.34851 D32 -2.65711 -0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00001 0.00001 0.76637 D35 -0.54224 -0.00000 0.00000 0.00001 0.00001 -0.54223 D36 -0.92286 -0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00001 0.00001 2.86129 D38 1.55269 -0.00000 0.00000 0.00001 0.00001 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56359 -0.00000 0.00000 -0.00001 -0.00001 -2.56360 D41 2.45000 0.00000 0.00000 -0.00001 -0.00001 2.44998 D42 -0.07579 -0.00000 0.00000 -0.00001 -0.00001 -0.07580 D43 0.10077 -0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67439 0.00000 0.00000 0.00001 0.00001 2.67440 D45 -2.36220 -0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21142 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00001 0.00001 -2.85101 D48 0.30502 0.00000 0.00000 0.00001 0.00001 0.30504 D49 -0.25557 0.00000 0.00000 0.00001 0.00001 -0.25556 D50 2.90048 0.00000 0.00000 0.00001 0.00001 2.90049 D51 2.32410 -0.00000 0.00000 0.00002 0.00002 2.32411 D52 -0.80303 -0.00000 0.00000 0.00001 0.00001 -0.80302 D53 0.02728 0.00000 0.00000 -0.00002 -0.00002 0.02726 D54 3.04040 0.00000 0.00000 -0.00001 -0.00001 3.04039 D55 -2.52422 0.00000 0.00000 -0.00002 -0.00002 -2.52424 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 -0.00000 0.00000 -0.00003 -0.00003 1.18735 D58 -2.08269 -0.00000 0.00000 -0.00002 -0.00002 -2.08271 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03833 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20423 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00001 -0.00001 -2.85011 D68 0.46635 0.00000 0.00000 -0.00001 -0.00001 0.46634 D69 0.48310 -0.00000 0.00000 -0.00001 -0.00001 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69839 D73 2.76923 -0.00000 0.00000 0.00001 0.00001 2.76925 D74 -0.23946 0.00000 0.00000 0.00001 0.00001 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00003 -0.00003 -0.08942 D76 3.02497 -0.00000 0.00000 -0.00003 -0.00003 3.02494 D77 1.25001 -0.00000 0.00000 -0.00003 -0.00003 1.24998 D78 -1.91882 -0.00000 0.00000 -0.00003 -0.00003 -1.91885 D79 -2.68621 0.00000 0.00000 -0.00003 -0.00003 -2.68623 D80 0.42815 -0.00000 0.00000 -0.00003 -0.00003 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00001 0.00001 3.13970 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13880 0.00000 0.00000 0.00009 0.00009 3.13889 D86 -0.00281 0.00000 0.00000 0.00009 0.00009 -0.00272 D87 -0.00365 0.00000 0.00000 0.00010 0.00010 -0.00355 D88 3.13793 -0.00000 0.00000 0.00009 0.00009 3.13803 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00013 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.427564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736323 5.274850 7.320894 2 9 0 -1.123045 7.876791 3.772041 3 9 0 3.835519 9.718900 3.966067 4 8 0 3.139499 5.676846 4.877746 5 1 0 3.375751 5.429608 3.957696 6 7 0 5.315264 7.409277 0.968809 7 7 0 4.492628 6.003537 2.517653 8 7 0 4.995978 7.113673 3.109402 9 7 0 2.017733 7.547259 8.472108 10 7 0 -0.450898 9.375529 15.436340 11 6 0 4.704438 6.230975 1.235764 12 6 0 5.476664 7.937748 2.169099 13 6 0 4.934619 7.259117 4.554466 14 6 0 3.531344 6.986395 5.059814 15 6 0 2.381310 8.044130 4.921548 16 6 0 1.045415 7.519571 4.568083 17 6 0 0.091978 8.346690 4.105527 18 6 0 0.284467 9.777068 4.191809 19 6 0 1.559831 10.217625 4.181896 20 6 0 2.589994 9.395363 4.385755 21 6 0 3.041178 7.614140 6.291959 22 6 0 2.292223 6.927072 7.364072 23 6 0 1.092737 5.481162 8.897030 24 6 0 1.334471 6.743305 9.357973 25 6 0 0.942929 7.293600 10.668796 26 6 0 0.245004 6.523175 11.605716 27 6 0 -0.115596 7.053166 12.831524 28 6 0 0.219817 8.374855 13.142198 29 6 0 0.916688 9.154821 12.215389 30 6 0 1.272153 8.614036 10.991705 31 6 0 -0.151378 8.928546 14.411451 32 1 0 4.408244 5.522836 0.475178 33 1 0 5.924550 8.892994 2.399465 34 1 0 0.838222 6.466238 4.697936 35 1 0 -0.579186 10.397469 4.425146 36 1 0 3.648552 8.419271 6.691402 37 1 0 0.584025 4.666039 9.389154 38 1 0 -0.022942 5.497303 11.381952 39 1 0 -0.656058 6.448221 13.550117 40 1 0 1.176472 10.179094 12.456439 41 1 0 1.811905 9.211826 10.268412 42 1 0 5.280234 8.255151 4.811223 43 1 0 5.595944 6.520722 5.014245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247898 0.000000 3 F 5.950720 5.293237 0.000000 4 O 2.845958 4.922562 4.201643 0.000000 5 H 3.744699 5.124679 4.313871 0.981546 0.000000 6 N 7.596945 7.037649 4.062949 4.797401 4.076058 7 N 5.585636 6.051309 4.041487 2.740023 1.910637 8 N 5.634119 6.201926 2.977876 2.939053 2.486125 9 N 2.562875 5.662482 5.322102 4.204312 5.168033 10 N 9.352004 11.779383 12.249835 11.749686 12.726854 11 C 6.837594 6.565133 4.513889 4.002515 3.133132 12 C 6.900882 6.791855 3.015784 4.232114 3.728764 13 C 4.671139 6.139136 2.757674 2.414653 2.476552 14 C 3.356184 4.910651 2.958950 1.378989 1.913756 15 C 3.720455 3.691865 2.415062 2.486122 2.958656 16 C 3.618577 2.337415 3.603352 2.806549 3.189197 17 C 4.741166 1.344730 3.989550 4.124533 4.394813 18 C 5.671774 2.401738 3.558696 5.043167 5.339593 19 C 5.857942 3.584035 2.339672 4.857801 5.125713 20 C 5.130539 4.058246 1.353568 3.790961 4.065447 21 C 2.869431 4.874394 3.235856 2.400578 3.214483 22 C 1.743768 5.046653 4.660741 2.909082 3.875542 23 C 1.714926 6.075708 7.056605 4.514662 5.441675 24 C 2.543135 6.206996 6.646959 4.946503 5.920778 25 C 3.989145 7.223129 7.692577 6.401178 7.377801 26 C 4.705534 8.066616 9.026001 7.372920 8.336046 27 C 6.079396 9.152461 10.065475 8.703591 9.673173 28 C 6.767378 9.478986 9.953951 9.170875 10.148373 29 C 6.299370 8.779749 8.768642 8.418919 9.386890 30 C 4.984022 7.642254 7.559839 7.035237 8.002686 31 C 8.196884 10.735332 11.208303 10.596931 11.574290 32 H 7.352856 6.856060 5.488285 4.584326 3.633548 33 H 7.406259 7.251567 2.738688 4.923616 4.573784 34 H 3.017598 2.587181 4.483217 2.439539 2.839297 35 H 6.323620 2.660102 4.490081 6.026421 6.367077 36 H 3.733667 5.620061 3.025135 3.327068 4.060253 37 H 2.444614 6.691410 8.094040 5.282516 6.154469 38 H 4.431331 8.048784 9.365093 7.234498 8.165493 39 H 6.775213 9.892909 11.078159 9.497962 10.455027 40 H 7.123122 9.274003 8.908913 9.031074 9.981136 41 H 4.918674 7.252522 6.638652 6.581631 7.521697 42 H 5.266873 6.498079 2.223522 3.351840 3.512728 43 H 4.665779 6.966118 3.798173 2.600938 2.689997 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197087 6.630514 6.149517 0.000000 10 N 15.697905 14.237319 13.665207 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830431 15.431205 12 C 1.321373 2.197951 1.339525 7.200319 14.602154 13 C 3.608930 2.433197 1.453661 4.892766 12.324698 14 C 4.483026 2.890097 2.442430 3.774829 11.368312 15 C 4.963393 3.794785 3.314531 3.603546 10.970638 16 C 5.585566 4.287878 4.230774 4.023379 11.126660 17 C 6.164451 5.232344 5.153815 4.838869 11.390372 18 C 6.426747 5.894993 5.519385 5.128081 11.275703 19 C 5.684543 5.397179 4.753091 5.074095 11.463624 20 C 4.800745 4.314430 3.553019 4.521200 11.461364 21 C 5.792181 4.352716 3.768339 2.409349 9.945693 22 C 7.090183 5.402081 5.044535 1.299122 8.870241 23 C 9.187168 7.247661 7.169172 2.303244 7.766047 24 C 9.309581 7.570416 7.251790 1.377660 6.860226 25 C 10.640510 8.983638 8.579279 2.458656 5.385783 26 C 11.816789 10.045159 9.752323 3.743103 4.826374 27 C 13.051631 11.345192 10.984149 4.878498 3.505833 28 C 13.232056 11.694486 11.182991 5.072195 2.591196 29 C 12.201637 10.805740 10.184591 4.220037 3.506213 30 C 10.874587 9.433754 8.845828 2.835890 4.827376 31 C 14.590989 13.099042 12.550911 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195397 33 H 2.149284 3.226969 2.128905 7.345148 14.520306 34 H 5.902509 4.280468 4.497727 4.099295 11.199961 35 H 7.457888 6.976278 6.602799 5.589775 11.059260 36 H 6.045336 4.895755 4.043621 2.567272 9.705353 37 H 10.040526 8.017705 8.055527 3.346329 7.734263 38 H 11.856881 9.961046 9.810062 4.102910 5.626886 39 H 13.959571 12.182855 11.891042 5.843220 3.488418 40 H 12.520668 11.278813 10.552371 4.848626 3.489107 41 H 10.099769 8.806456 8.111227 2.457612 5.643984 42 H 3.934574 3.309162 2.068809 4.954503 12.124118 43 H 4.151369 2.778085 2.083262 5.080766 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070648 3.611866 1.516224 0.000000 15 C 4.719053 4.143490 2.696364 1.568597 0.000000 16 C 5.114028 5.056279 3.897938 2.589578 1.478077 17 C 5.829801 5.736883 4.983525 3.819725 2.449178 18 C 6.391332 5.867995 5.300519 4.368466 2.816441 19 C 5.870403 4.958908 4.503418 3.885672 2.438441 20 C 4.940311 3.920595 3.176362 2.672755 1.468487 21 C 5.499517 4.799405 2.594232 1.467142 1.580614 22 C 6.622650 6.176559 3.871227 2.616973 2.687318 23 C 8.503035 8.397540 6.064573 4.789233 4.902416 24 C 8.808487 8.382384 6.025015 4.833168 4.740241 25 C 10.210789 9.654767 7.302041 6.185058 5.971859 26 C 11.291937 10.882142 8.500248 7.339171 7.180195 27 C 12.584530 12.072414 9.698287 8.585110 8.353699 28 C 12.902372 12.175155 9.860190 8.844148 8.506498 29 C 11.976982 11.099666 8.855913 7.920906 7.521893 30 C 10.613103 9.796614 7.529110 6.552899 6.196921 31 C 14.298761 13.510430 11.216706 10.236576 9.861793 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054628 4.431255 34 H 5.195153 5.484113 4.174890 2.766663 2.218302 35 H 7.446376 6.914715 6.345709 5.379097 3.814336 36 H 5.972229 4.901539 2.750713 2.174615 2.208850 37 H 9.268473 9.315105 7.001851 5.728343 5.882281 38 H 11.217466 11.003549 8.619511 7.404038 7.348713 39 H 13.432252 13.013705 10.622380 9.482046 9.285727 40 H 12.407165 11.372978 9.224484 8.393378 7.923654 41 H 9.941879 8.980680 6.798058 5.919333 5.502426 42 H 4.148824 2.668360 1.085107 2.174892 2.908687 43 H 3.893026 3.180731 1.092692 2.116956 3.558544 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773672 2.379248 1.349349 0.000000 20 C 2.436712 2.723661 2.344946 1.333758 0.000000 21 C 2.638893 3.743647 4.085136 3.663998 2.647628 22 C 3.118195 4.180252 4.713471 4.635772 3.879627 23 C 4.785095 5.671972 6.422399 6.699608 6.157463 24 C 4.860987 5.630526 6.082390 6.238065 5.773449 25 C 6.105757 6.701464 6.967966 7.142154 6.826920 26 C 7.152743 7.720198 8.096628 8.395882 8.116420 27 C 8.357628 8.823793 9.067765 9.361460 9.172630 28 C 8.656129 9.037619 9.059792 9.245455 9.128771 29 C 7.821247 8.191648 8.072468 8.128973 8.010056 30 C 6.520137 6.991691 6.968985 7.001982 6.781280 31 C 10.015459 10.325205 10.264065 10.451495 10.404212 32 H 5.661046 6.307434 6.994095 6.625274 5.796129 33 H 5.513179 6.101474 5.983696 4.897191 3.913692 34 H 1.081342 2.108062 3.394761 3.854857 3.427235 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477681 4.397867 4.405524 3.727526 2.718328 37 H 5.621232 6.458019 7.295528 7.673841 7.171082 38 H 7.187473 7.815279 8.373114 8.753709 8.424315 39 H 9.204332 9.662506 9.977160 10.338381 10.159135 40 H 8.325647 8.618095 8.322343 8.283508 8.230931 41 H 5.995414 6.456606 6.291079 6.174209 5.936731 42 H 4.305100 5.236829 5.259049 4.253088 2.952710 43 H 4.680178 5.869716 6.284264 5.536254 4.206459 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424743 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539002 1.474580 0.000000 26 C 6.102852 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975494 4.405850 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478749 5.512734 4.953612 3.762284 2.420079 30 C 5.120240 4.128693 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342091 9.051073 9.478485 10.911181 33 H 5.010070 6.458016 8.786658 8.608764 9.785522 34 H 2.951542 3.071607 4.320595 4.694568 6.028819 35 H 4.933451 5.378283 6.852966 6.430224 7.136807 36 H 1.084755 2.125740 4.475430 3.908252 4.940364 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852586 2.723938 2.737075 2.160598 39 H 8.228595 6.869411 5.064060 4.650091 3.401975 40 H 6.932311 6.144326 5.894656 4.629266 3.402394 41 H 4.458239 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207066 7.351732 43 H 3.058586 4.074479 6.036189 6.089144 7.363548 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925692 13.247126 13.642959 12.775556 11.401225 33 H 11.073767 12.194105 12.174512 11.022685 9.774927 34 H 6.933438 8.210330 8.679332 7.984155 6.664298 35 H 8.200611 9.059055 8.984229 8.029303 7.051794 36 H 6.271347 7.330495 7.305543 6.206331 4.917094 37 H 2.911535 4.247088 5.288980 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867069 40 H 3.867442 3.403168 2.154235 1.083848 2.145695 41 H 3.387093 3.865826 3.390266 2.143684 1.082514 42 H 8.632405 9.740892 9.748194 8.641274 7.375084 43 H 8.489997 9.696135 9.919887 8.982783 7.668582 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461276 4.166536 0.000000 34 H 10.069490 5.609523 6.086283 0.000000 35 H 10.102824 8.014908 6.976060 4.187844 0.000000 36 H 8.619628 6.899849 4.881117 3.960581 5.188733 37 H 6.628216 9.737439 9.759307 5.031188 7.670966 38 H 4.579060 11.772586 11.295506 6.808561 8.527496 39 H 2.673688 14.051958 13.176431 8.977433 9.943217 40 H 2.673786 13.254271 11.195580 8.607791 8.223849 41 H 4.593419 10.782257 8.884584 6.286216 6.423926 42 H 11.050803 5.198769 2.576540 4.790043 6.250711 43 H 11.275496 4.796826 3.545804 4.768536 7.314946 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634684 2.242912 0.000000 39 H 8.334067 4.693356 2.450718 0.000000 40 H 6.514891 6.336640 4.950988 4.298105 0.000000 41 H 4.098343 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882786 10.717874 8.887730 43 H 3.195259 6.906446 8.553769 10.580826 9.396897 41 42 43 41 H 0.000000 42 H 6.536471 0.000000 43 H 7.011937 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806614623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000096 0.000069 -0.000047 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2840 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1661. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000806 0.000000206 -0.000000485 2 9 0.000000621 0.000001951 -0.000000499 3 9 0.000001336 -0.000000223 0.000000658 4 8 -0.000000535 -0.000000299 -0.000000136 5 1 -0.000000389 0.000000035 -0.000000314 6 7 0.000000835 -0.000000210 0.000000628 7 7 -0.000000030 -0.000000141 0.000000133 8 7 0.000000311 -0.000000311 0.000000431 9 7 -0.000000192 -0.000000270 -0.000000117 10 7 -0.000000834 -0.000000202 0.000000672 11 6 0.000000584 0.000000304 -0.000000054 12 6 0.000000953 -0.000000355 0.000000401 13 6 0.000000481 -0.000000705 0.000000462 14 6 -0.000000170 0.000000420 0.000000196 15 6 0.000000585 0.000000122 -0.000000179 16 6 0.000000344 0.000000832 -0.000000184 17 6 0.000000804 0.000001315 -0.000000117 18 6 0.000001233 0.000001418 0.000000011 19 6 0.000001496 0.000000460 0.000000542 20 6 0.000001176 0.000000545 0.000000402 21 6 0.000000191 -0.000000298 0.000000523 22 6 -0.000000391 0.000000043 -0.000000251 23 6 -0.000001259 -0.000000143 -0.000000392 24 6 -0.000000804 -0.000000184 -0.000000384 25 6 -0.000000759 -0.000000362 -0.000000241 26 6 -0.000001282 -0.000000215 -0.000000375 27 6 -0.000001196 -0.000000541 -0.000000623 28 6 -0.000000555 -0.000000303 -0.000000288 29 6 -0.000000137 -0.000000570 -0.000000107 30 6 -0.000000181 -0.000000160 0.000000162 31 6 -0.000000633 -0.000001018 -0.000000702 32 1 0.000000190 0.000000379 0.000000016 33 1 0.000001229 -0.000000617 0.000000840 34 1 -0.000000038 0.000001019 -0.000000437 35 1 0.000001501 0.000001560 0.000000164 36 1 0.000000370 -0.000000621 0.000000287 37 1 -0.000001558 0.000000162 -0.000000804 38 1 -0.000001550 0.000000046 -0.000000758 39 1 -0.000001539 -0.000000197 -0.000000673 40 1 0.000000133 -0.000000656 0.000000338 41 1 0.000000064 -0.000000537 0.000000313 42 1 0.000000622 -0.000000786 0.000000602 43 1 -0.000000220 -0.000000894 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000868 RMS 0.000000093 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 34 DE= -3.18D-12 DEPred=-2.43D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 2.28D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00053 0.00159 0.00203 0.00307 0.00956 Eigenvalues --- 0.01184 0.01434 0.01533 0.01570 0.01804 Eigenvalues --- 0.01851 0.01878 0.01947 0.02038 0.02082 Eigenvalues --- 0.02119 0.02168 0.02171 0.02180 0.02206 Eigenvalues --- 0.02216 0.02232 0.02237 0.02245 0.02381 Eigenvalues --- 0.02427 0.02504 0.02545 0.02585 0.02614 Eigenvalues --- 0.02854 0.03554 0.04409 0.05118 0.05407 Eigenvalues --- 0.05744 0.05817 0.06055 0.06603 0.07359 Eigenvalues --- 0.07768 0.08651 0.09140 0.10060 0.12454 Eigenvalues --- 0.13054 0.14722 0.15836 0.15898 0.15946 Eigenvalues --- 0.15988 0.16002 0.16007 0.16013 0.16123 Eigenvalues --- 0.16492 0.17698 0.19097 0.20575 0.21174 Eigenvalues --- 0.22026 0.22279 0.22862 0.22907 0.23894 Eigenvalues --- 0.23949 0.24169 0.24407 0.24413 0.24986 Eigenvalues --- 0.25081 0.25834 0.25894 0.26442 0.28017 Eigenvalues --- 0.29392 0.30004 0.30696 0.31817 0.32323 Eigenvalues --- 0.33217 0.33677 0.34427 0.34992 0.35097 Eigenvalues --- 0.35275 0.35332 0.35362 0.35392 0.35476 Eigenvalues --- 0.35503 0.35611 0.35772 0.35818 0.35936 Eigenvalues --- 0.35982 0.36209 0.36697 0.40549 0.42149 Eigenvalues --- 0.42760 0.43354 0.44614 0.46024 0.46585 Eigenvalues --- 0.46952 0.48009 0.48332 0.49420 0.50014 Eigenvalues --- 0.50270 0.51292 0.51929 0.52347 0.53327 Eigenvalues --- 0.55160 0.56317 0.56773 0.59120 0.61197 Eigenvalues --- 0.64954 0.67177 1.31060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.43648575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48687 0.51313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 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0.00001 3.04040 D55 -2.52424 0.00000 0.00001 0.00001 0.00002 -2.52422 D56 0.48889 0.00000 0.00001 0.00000 0.00001 0.48890 D57 1.18735 0.00000 0.00001 0.00001 0.00002 1.18737 D58 -2.08271 0.00000 0.00001 0.00001 0.00002 -2.08269 D59 -0.21596 0.00000 0.00000 0.00000 0.00001 -0.21595 D60 -2.56737 -0.00000 0.00000 0.00000 0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03833 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00001 0.00000 0.00001 0.46635 D69 0.48309 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00001 0.00000 0.00001 -2.48364 D71 -0.25607 0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00001 -0.00000 -0.00001 2.69838 D73 2.76925 -0.00000 -0.00001 -0.00001 -0.00001 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08942 0.00000 0.00002 -0.00001 0.00001 -0.08941 D76 3.02494 0.00000 0.00002 -0.00001 0.00001 3.02495 D77 1.24998 -0.00000 0.00001 -0.00001 0.00000 1.24998 D78 -1.91885 -0.00000 0.00001 -0.00001 0.00000 -1.91885 D79 -2.68623 0.00000 0.00001 -0.00001 0.00001 -2.68623 D80 0.42812 0.00000 0.00002 -0.00001 0.00001 0.42813 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00001 3.13970 D84 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13889 -0.00000 -0.00005 -0.00000 -0.00005 3.13884 D86 -0.00272 -0.00000 -0.00005 -0.00000 -0.00005 -0.00277 D87 -0.00355 -0.00000 -0.00005 -0.00000 -0.00005 -0.00360 D88 3.13803 -0.00000 -0.00005 -0.00001 -0.00005 3.13797 D89 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.734428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736346 5.274848 7.320900 2 9 0 -1.123059 7.876772 3.772068 3 9 0 3.835495 9.718897 3.966028 4 8 0 3.139509 5.676848 4.877749 5 1 0 3.375757 5.429610 3.957698 6 7 0 5.315282 7.409270 0.968806 7 7 0 4.492627 6.003544 2.517653 8 7 0 4.995980 7.113681 3.109398 9 7 0 2.017730 7.547266 8.472104 10 7 0 -0.450896 9.375528 15.436341 11 6 0 4.704448 6.230972 1.235764 12 6 0 5.476677 7.937747 2.169094 13 6 0 4.934618 7.259132 4.554462 14 6 0 3.531345 6.986402 5.059811 15 6 0 2.381306 8.044127 4.921543 16 6 0 1.045411 7.519561 4.568087 17 6 0 0.091965 8.346676 4.105544 18 6 0 0.284447 9.777055 4.191829 19 6 0 1.559809 10.217614 4.181900 20 6 0 2.589980 9.395360 4.385744 21 6 0 3.041178 7.614147 6.291956 22 6 0 2.292227 6.927077 7.364071 23 6 0 1.092755 5.481160 8.897034 24 6 0 1.334474 6.743308 9.357972 25 6 0 0.942928 7.293603 10.668793 26 6 0 0.244959 6.523193 11.605692 27 6 0 -0.115641 7.053182 12.831501 28 6 0 0.219816 8.374856 13.142196 29 6 0 0.916729 9.154808 12.215407 30 6 0 1.272194 8.614025 10.991722 31 6 0 -0.151378 8.928544 14.411450 32 1 0 4.408255 5.522831 0.475180 33 1 0 5.924566 8.892991 2.399457 34 1 0 0.838226 6.466226 4.697939 35 1 0 -0.579205 10.397451 4.425184 36 1 0 3.648549 8.419282 6.691396 37 1 0 0.584057 4.666033 9.389163 38 1 0 -0.023025 5.497335 11.381910 39 1 0 -0.656137 6.448249 13.550078 40 1 0 1.176545 10.179069 12.456473 41 1 0 1.811977 9.211803 10.268445 42 1 0 5.280224 8.255171 4.811213 43 1 0 5.595949 6.520745 5.014246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247896 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845955 4.922569 4.201642 0.000000 5 H 3.744696 5.124686 4.313863 0.981546 0.000000 6 N 7.596949 7.037689 4.062941 4.797407 4.076063 7 N 5.585631 6.051320 4.041468 2.740021 1.910636 8 N 5.634116 6.201941 2.977867 2.939054 2.486128 9 N 2.562875 5.662461 5.322121 4.204312 5.168033 10 N 9.352004 11.779360 12.249862 11.749685 12.726852 11 C 6.837594 6.565161 4.513872 4.002518 3.133134 12 C 6.900885 6.791889 3.015783 4.232119 3.728770 13 C 4.671135 6.139142 2.757675 2.414654 2.476555 14 C 3.356182 4.910653 2.958953 1.378990 1.913756 15 C 3.720456 3.691866 2.415063 2.486121 2.958653 16 C 3.618578 2.337415 3.603349 2.806552 3.189198 17 C 4.741164 1.344730 3.989546 4.124538 4.394818 18 C 5.671769 2.401738 3.558696 5.043171 5.339597 19 C 5.857936 3.584032 2.339673 4.857800 5.125712 20 C 5.130541 4.058247 1.353567 3.790961 4.065445 21 C 2.869431 4.874389 3.235870 2.400579 3.214484 22 C 1.743768 5.046641 4.660755 2.909082 3.875542 23 C 1.714926 6.075695 7.056618 4.514659 5.441672 24 C 2.543135 6.206974 6.646976 4.946502 5.920776 25 C 3.989144 7.223102 7.692598 6.401176 7.377799 26 C 4.705533 8.066555 9.026014 7.372919 8.336044 27 C 6.079396 9.152405 10.065492 8.703589 9.673170 28 C 6.767377 9.478961 9.953976 9.170874 10.148371 29 C 6.299369 8.779754 8.768674 8.418918 9.386888 30 C 4.984022 7.642263 7.559870 7.035236 8.002685 31 C 8.196883 10.735308 11.208330 10.596930 11.574288 32 H 7.352855 6.856088 5.488264 4.584327 3.633549 33 H 7.406264 7.251605 2.738701 4.923622 4.573790 34 H 3.017603 2.587183 4.483211 2.439540 2.839294 35 H 6.323608 2.660106 4.490082 6.026421 6.367081 36 H 3.733665 5.620056 3.025158 3.327068 4.060254 37 H 2.444614 6.691401 8.094052 5.282513 6.154466 38 H 4.431330 8.048695 9.365099 7.234497 8.165490 39 H 6.775212 9.892834 11.078173 9.497961 10.455024 40 H 7.123121 9.274030 8.908952 9.031072 9.981135 41 H 4.918674 7.252562 6.638692 6.581630 7.521696 42 H 5.266871 6.498080 2.223527 3.351841 3.512731 43 H 4.665774 6.966124 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630511 6.149518 0.000000 10 N 15.697915 14.237317 13.665208 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200328 14.602163 13 C 3.608930 2.433198 1.453661 4.892767 12.324697 14 C 4.483032 2.890094 2.442431 3.774829 11.368312 15 C 4.963405 3.794779 3.314531 3.603545 10.970641 16 C 5.585588 4.287877 4.230781 4.023371 11.126656 17 C 6.164487 5.232351 5.153828 4.838851 11.390355 18 C 6.426787 5.895001 5.519399 5.128058 11.275681 19 C 5.684572 5.397178 4.753097 5.074081 11.463615 20 C 4.800759 4.314423 3.553020 4.521201 11.461370 21 C 5.792189 4.352713 3.768340 2.409349 9.945693 22 C 7.090190 5.402078 5.044536 1.299122 8.870241 23 C 9.187173 7.247657 7.169171 2.303245 7.766047 24 C 9.309588 7.570413 7.251791 1.377661 6.860226 25 C 10.640517 8.983636 8.579280 2.458656 5.385783 26 C 11.816795 10.045157 9.752327 3.743103 4.826375 27 C 13.051638 11.345191 10.984153 4.878498 3.505834 28 C 13.232065 11.694484 11.182993 5.072195 2.591197 29 C 12.201648 10.805737 10.184590 4.220037 3.506213 30 C 10.874596 9.433751 8.845826 2.835891 4.827376 31 C 14.590999 13.099040 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195399 33 H 2.149284 3.226969 2.128905 7.345160 14.520320 34 H 5.902524 4.280464 4.497730 4.099292 11.199962 35 H 7.457932 6.976287 6.602812 5.589740 11.059221 36 H 6.045343 4.895753 4.043622 2.567275 9.705354 37 H 10.040531 8.017700 8.055526 3.346329 7.734263 38 H 11.856886 9.961045 9.810068 4.102910 5.626888 39 H 13.959577 12.182854 11.891047 5.843220 3.488420 40 H 12.520679 11.278810 10.552369 4.848626 3.489105 41 H 10.099780 8.806452 8.111223 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954505 12.124120 43 H 4.151365 2.778092 2.083262 5.080765 12.382818 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719056 4.143502 2.696361 1.568594 0.000000 16 C 5.114039 5.056299 3.897940 2.589578 1.478079 17 C 5.829824 5.736914 4.983530 3.819726 2.449179 18 C 6.391357 5.868029 5.300522 4.368465 2.816442 19 C 5.870417 4.958935 4.503416 3.885668 2.438438 20 C 4.940314 3.920611 3.176360 2.672754 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622653 6.176566 3.871226 2.616973 2.687318 23 C 8.503036 8.397545 6.064571 4.789233 4.902417 24 C 8.808489 8.382392 6.025016 4.833168 4.740241 25 C 10.210792 9.654775 7.302042 6.185059 5.971859 26 C 11.291937 10.882151 8.500256 7.339172 7.180185 27 C 12.584531 12.072423 9.698294 8.585111 8.353691 28 C 12.902375 12.175164 9.860191 8.844149 8.506500 29 C 11.976986 11.099674 8.855907 7.920906 7.521905 30 C 10.613107 9.796622 7.529104 6.552899 6.196934 31 C 14.298764 13.510439 11.216707 10.236577 9.861796 32 H 1.080594 3.137306 4.464565 4.891815 5.498691 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195159 5.484127 4.174891 2.766663 2.218302 35 H 7.446404 6.914751 6.345707 5.379092 3.814333 36 H 5.972232 4.901546 2.750711 2.174616 2.208851 37 H 9.268473 9.315108 7.001848 5.728342 5.882283 38 H 11.217464 11.003559 8.619524 7.404039 7.348693 39 H 13.432253 13.013716 10.622390 9.482048 9.285714 40 H 12.407170 11.372986 9.224473 8.393378 7.923673 41 H 9.941885 8.980686 6.798044 5.919333 5.502450 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743642 4.085127 3.663990 2.647629 22 C 3.118191 4.180241 4.713457 4.635761 3.879628 23 C 4.785091 5.671961 6.422385 6.699598 6.157466 24 C 4.860979 5.630508 6.082368 6.238052 5.773450 25 C 6.105749 6.701443 6.967940 7.142140 6.826923 26 C 7.152716 7.720150 8.096575 8.395847 8.116410 27 C 8.357605 8.823750 9.067717 9.361429 9.172623 28 C 8.656123 9.037600 9.059768 9.245444 9.128776 29 C 7.821259 8.191654 8.072470 8.128981 8.010073 30 C 6.520151 6.991700 6.968990 7.001992 6.781298 31 C 10.015454 10.325187 10.264042 10.451485 10.404218 32 H 5.661055 6.307456 6.994119 6.625286 5.796129 33 H 5.513204 6.101511 5.983738 4.897228 3.913716 34 H 1.081342 2.108062 3.394761 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397863 4.405515 3.727520 2.718332 37 H 5.621232 6.458012 7.295519 7.673834 7.171086 38 H 7.187429 7.815207 8.373040 8.753658 8.424294 39 H 9.204299 9.662448 9.977097 10.338340 10.159122 40 H 8.325671 8.618120 8.322366 8.283533 8.230958 41 H 5.995447 6.456643 6.291114 6.174242 5.936763 42 H 4.305099 5.236829 5.259046 4.253082 2.952705 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342091 9.051072 9.478485 10.911182 33 H 5.010081 6.458026 8.786666 8.608775 9.785534 34 H 2.951544 3.071607 4.320595 4.694565 6.028816 35 H 4.933436 5.378260 6.852942 6.430189 7.136765 36 H 1.084755 2.125741 4.475430 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759862 4.148379 6.474872 6.207068 7.351734 43 H 3.058582 4.074477 6.036186 6.089143 7.363547 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925689 13.247124 13.642960 12.775561 11.401229 33 H 11.073781 12.194119 12.174525 11.022697 9.774938 34 H 6.933417 8.210312 8.679330 7.984170 6.664314 35 H 8.200538 9.058985 8.984187 8.029294 7.051788 36 H 6.271353 7.330501 7.305545 6.206330 4.917092 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632415 9.740902 9.748196 8.641269 7.375078 43 H 8.490010 9.696145 9.919884 8.982767 7.668566 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461290 4.166537 0.000000 34 H 10.069490 5.609527 6.086301 0.000000 35 H 10.102784 8.014937 6.976103 4.187844 0.000000 36 H 8.619630 6.899850 4.881127 3.960583 5.188716 37 H 6.628215 9.737438 9.759314 5.031191 7.670947 38 H 4.579060 11.772581 11.295520 6.808522 8.527398 39 H 2.673688 14.051954 13.176447 8.977405 9.943129 40 H 2.673786 13.254278 11.195591 8.607817 8.223865 41 H 4.593419 10.782264 8.884593 6.286249 6.423956 42 H 11.050805 5.198769 2.576540 4.790042 6.250703 43 H 11.275492 4.796829 3.545795 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634692 2.242911 0.000000 39 H 8.334074 4.693355 2.450718 0.000000 40 H 6.514887 6.336639 4.950988 4.298106 0.000000 41 H 4.098336 4.790089 4.290025 4.949539 2.475246 42 H 2.494872 7.476198 8.882802 10.717887 8.887720 43 H 3.195253 6.906441 8.553793 10.580844 9.396872 41 42 43 41 H 0.000000 42 H 6.536456 0.000000 43 H 7.011907 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203050 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805761827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000038 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2435 1704. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1938 59. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 0.000000172 -0.000000531 2 9 0.000000658 0.000001938 -0.000000463 3 9 0.000001111 -0.000000161 0.000000785 4 8 -0.000000502 -0.000000147 -0.000000223 5 1 -0.000000361 0.000000152 -0.000000182 6 7 0.000000870 -0.000000064 0.000000410 7 7 0.000000116 -0.000000045 0.000000213 8 7 0.000000411 -0.000000482 0.000000267 9 7 -0.000000245 -0.000000176 -0.000000043 10 7 -0.000000718 -0.000000560 0.000000021 11 6 0.000000431 0.000000205 0.000000156 12 6 0.000000834 -0.000000387 0.000000701 13 6 0.000000399 -0.000000671 0.000000260 14 6 0.000000118 -0.000000045 0.000000063 15 6 0.000000393 0.000000527 -0.000000138 16 6 0.000000438 0.000000814 -0.000000149 17 6 0.000000621 0.000001395 -0.000000175 18 6 0.000001173 0.000001109 0.000000111 19 6 0.000001860 0.000000808 0.000000498 20 6 0.000001205 0.000000303 0.000000290 21 6 0.000000043 -0.000000308 0.000000477 22 6 -0.000000276 -0.000000220 -0.000000153 23 6 -0.000001180 -0.000000053 -0.000000558 24 6 -0.000000707 -0.000000192 -0.000000325 25 6 -0.000000704 -0.000000250 -0.000000269 26 6 -0.000001208 -0.000000205 -0.000000405 27 6 -0.000001132 -0.000000206 -0.000000456 28 6 -0.000000694 -0.000000393 -0.000000154 29 6 -0.000000308 -0.000000629 0.000000154 30 6 -0.000000251 -0.000000315 0.000000075 31 6 -0.000000614 -0.000000688 -0.000000312 32 1 0.000000209 0.000000358 -0.000000046 33 1 0.000001249 -0.000000606 0.000000816 34 1 -0.000000086 0.000000936 -0.000000414 35 1 0.000001438 0.000001625 0.000000080 36 1 0.000000360 -0.000000528 0.000000335 37 1 -0.000001572 0.000000159 -0.000000840 38 1 -0.000001525 -0.000000032 -0.000000762 39 1 -0.000001490 -0.000000198 -0.000000680 40 1 0.000000094 -0.000000666 0.000000314 41 1 0.000000063 -0.000000507 0.000000244 42 1 0.000000613 -0.000000811 0.000000638 43 1 -0.000000189 -0.000000956 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000654 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 0.000000062 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 35 DE= 9.09D-13 DEPred=-1.73D-11 R=-5.24D-02 Trust test=-5.24D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00147 0.00188 0.00376 0.00996 Eigenvalues --- 0.01165 0.01457 0.01531 0.01654 0.01797 Eigenvalues --- 0.01845 0.01883 0.01919 0.02035 0.02081 Eigenvalues --- 0.02119 0.02165 0.02170 0.02204 0.02213 Eigenvalues --- 0.02225 0.02234 0.02242 0.02251 0.02412 Eigenvalues --- 0.02465 0.02513 0.02545 0.02591 0.02608 Eigenvalues --- 0.02942 0.03632 0.04175 0.05128 0.05437 Eigenvalues --- 0.05726 0.05884 0.06078 0.06595 0.07372 Eigenvalues --- 0.08133 0.08718 0.09223 0.10003 0.12430 Eigenvalues --- 0.13216 0.14322 0.15867 0.15888 0.15947 Eigenvalues --- 0.15997 0.16002 0.16013 0.16051 0.16127 Eigenvalues --- 0.16595 0.17767 0.19286 0.20327 0.21180 Eigenvalues --- 0.22037 0.22335 0.22877 0.22925 0.23939 Eigenvalues --- 0.23954 0.24203 0.24406 0.24498 0.24999 Eigenvalues --- 0.25098 0.25854 0.25926 0.26596 0.28017 Eigenvalues --- 0.29564 0.29901 0.30937 0.31798 0.32383 Eigenvalues --- 0.33222 0.33540 0.34507 0.34992 0.35105 Eigenvalues --- 0.35286 0.35324 0.35363 0.35396 0.35478 Eigenvalues --- 0.35500 0.35618 0.35763 0.35805 0.35888 Eigenvalues --- 0.35983 0.36177 0.36735 0.40669 0.42284 Eigenvalues --- 0.42759 0.43686 0.44942 0.46027 0.46725 Eigenvalues --- 0.46965 0.47882 0.48282 0.49296 0.49893 Eigenvalues --- 0.50333 0.51610 0.52126 0.52499 0.53265 Eigenvalues --- 0.55521 0.56280 0.56837 0.58918 0.61623 Eigenvalues --- 0.64979 0.67780 1.49111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.32759730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17472 0.82528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.92286 D37 2.86128 0.00000 0.00000 -0.00001 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00001 -0.00000 1.55268 D39 -0.03782 -0.00000 -0.00000 0.00001 0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 -0.00000 0.00001 0.00000 2.44999 D42 -0.07579 -0.00000 -0.00000 0.00001 0.00000 -0.07579 D43 0.10077 0.00000 0.00000 -0.00001 -0.00000 0.10077 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 0.00000 -0.00001 -0.00000 -2.36220 D46 0.21143 0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 0.00000 0.00001 -0.00001 -0.00000 -2.85103 D48 0.30502 0.00000 0.00001 -0.00001 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00001 -0.00001 -0.00000 -0.25557 D50 2.90048 0.00000 0.00001 -0.00001 -0.00000 2.90048 D51 2.32410 0.00000 0.00001 -0.00001 -0.00000 2.32410 D52 -0.80303 0.00000 0.00001 -0.00001 -0.00000 -0.80303 D53 0.02728 0.00000 -0.00002 0.00002 0.00000 0.02728 D54 3.04040 0.00000 -0.00001 0.00001 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00001 0.00001 0.00000 -2.52422 D56 0.48890 0.00000 -0.00001 0.00001 0.00000 0.48890 D57 1.18737 -0.00000 -0.00002 0.00002 0.00000 1.18738 D58 -2.08269 0.00000 -0.00001 0.00002 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00001 0.00001 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00001 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00001 0.00001 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00001 0.00001 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00001 -0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00001 -0.00001 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00001 -0.00000 -0.23946 D75 -0.08941 0.00000 -0.00001 0.00003 0.00002 -0.08938 D76 3.02495 0.00000 -0.00001 0.00003 0.00002 3.02497 D77 1.24998 0.00000 -0.00000 0.00002 0.00002 1.25001 D78 -1.91885 0.00000 -0.00000 0.00002 0.00002 -1.91883 D79 -2.68623 0.00000 -0.00001 0.00003 0.00002 -2.68621 D80 0.42813 0.00000 -0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00001 0.00000 0.00001 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00004 -0.00000 0.00004 3.13888 D86 -0.00277 0.00000 0.00004 -0.00000 0.00004 -0.00273 D87 -0.00360 0.00000 0.00004 -0.00000 0.00004 -0.00356 D88 3.13797 0.00000 0.00005 -0.00000 0.00004 3.13802 D89 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 D91 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-0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000037 0.000004 NO Predicted change in Energy=-3.363359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736374 5.274835 7.320907 2 9 0 -1.123059 7.876815 3.772116 3 9 0 3.835515 9.718890 3.966030 4 8 0 3.139502 5.676844 4.877741 5 1 0 3.375745 5.429607 3.957688 6 7 0 5.315262 7.409265 0.968792 7 7 0 4.492610 6.003537 2.517639 8 7 0 4.995973 7.113669 3.109386 9 7 0 2.017742 7.547259 8.472104 10 7 0 -0.450951 9.375543 15.436311 11 6 0 4.704423 6.230970 1.235750 12 6 0 5.476668 7.937736 2.169081 13 6 0 4.934622 7.259115 4.554450 14 6 0 3.531350 6.986393 5.059808 15 6 0 2.381321 8.044130 4.921554 16 6 0 1.045417 7.519579 4.568109 17 6 0 0.091973 8.346705 4.105580 18 6 0 0.284470 9.777082 4.191872 19 6 0 1.559836 10.217629 4.181931 20 6 0 2.590002 9.395363 4.385758 21 6 0 3.041198 7.614137 6.291959 22 6 0 2.292246 6.927067 7.364075 23 6 0 1.092777 5.481150 8.897039 24 6 0 1.334487 6.743300 9.357972 25 6 0 0.942930 7.293599 10.668789 26 6 0 0.245000 6.523175 11.605705 27 6 0 -0.115614 7.053168 12.831508 28 6 0 0.219790 8.374861 13.142179 29 6 0 0.916665 9.154827 12.215374 30 6 0 1.272144 8.614039 10.991695 31 6 0 -0.151420 8.928555 14.411427 32 1 0 4.408220 5.522833 0.475165 33 1 0 5.924565 8.892977 2.399445 34 1 0 0.838223 6.466245 4.697957 35 1 0 -0.579173 10.397486 4.425239 36 1 0 3.648579 8.419263 6.691401 37 1 0 0.584077 4.666023 9.389167 38 1 0 -0.022940 5.497301 11.381943 39 1 0 -0.656080 6.448224 13.550098 40 1 0 1.176441 10.179102 12.456421 41 1 0 1.811899 9.211828 10.268405 42 1 0 5.280237 8.255150 4.811203 43 1 0 5.595951 6.520722 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950733 5.293231 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744695 5.124695 4.313862 0.981546 0.000000 6 N 7.596946 7.037698 4.062936 4.797405 4.076060 7 N 5.585627 6.051332 4.041467 2.740020 1.910634 8 N 5.634112 6.201947 2.977865 2.939053 2.486125 9 N 2.562875 5.662431 5.322123 4.204313 5.168033 10 N 9.352004 11.779277 12.249859 11.749687 12.726854 11 C 6.837591 6.565173 4.513870 4.002516 3.133132 12 C 6.900881 6.791894 3.015778 4.232117 3.728767 13 C 4.671128 6.139144 2.757675 2.414654 2.476554 14 C 3.356179 4.910653 2.958954 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486122 2.958656 16 C 3.618590 2.337415 3.603349 2.806553 3.189204 17 C 4.741177 1.344730 3.989546 4.124539 4.394825 18 C 5.671782 2.401738 3.558695 5.043172 5.339603 19 C 5.857947 3.584032 2.339673 4.857800 5.125715 20 C 5.130549 4.058246 1.353568 3.790961 4.065446 21 C 2.869431 4.874387 3.235873 2.400579 3.214485 22 C 1.743768 5.046632 4.660758 2.909082 3.875542 23 C 1.714926 6.075688 7.056622 4.514658 5.441671 24 C 2.543135 6.206946 6.646979 4.946502 5.920776 25 C 3.989144 7.223057 7.692599 6.401177 7.377800 26 C 4.705533 8.066539 9.026020 7.372918 8.336043 27 C 6.079396 9.152373 10.065496 8.703589 9.673170 28 C 6.767377 9.478891 9.953974 9.170876 10.148372 29 C 6.299370 8.779658 8.768668 8.418921 9.386890 30 C 4.984022 7.642174 7.559864 7.035239 8.002687 31 C 8.196883 10.735231 11.208328 10.596932 11.574290 32 H 7.352853 6.856103 5.488262 4.584325 3.633547 33 H 7.406260 7.251607 2.738694 4.923620 4.573787 34 H 3.017615 2.587183 4.483211 2.439541 2.839301 35 H 6.323622 2.660106 4.490082 6.026422 6.367087 36 H 3.733662 5.620054 3.025165 3.327069 4.060254 37 H 2.444614 6.691395 8.094056 5.282511 6.154465 38 H 4.431330 8.048715 9.365109 7.234495 8.165488 39 H 6.775211 9.892820 11.078179 9.497960 10.455024 40 H 7.123122 9.273909 8.908941 9.031077 9.981138 41 H 4.918675 7.252449 6.638680 6.581634 7.521699 42 H 5.266864 6.498079 2.223528 3.351841 3.512730 43 H 4.665763 6.966126 3.798175 2.600942 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630513 6.149521 0.000000 10 N 15.697916 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319026 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433197 1.453661 4.892772 12.324713 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963405 3.794782 3.314531 3.603536 10.970622 16 C 5.585591 4.287884 4.230784 4.023352 11.126614 17 C 6.164493 5.232361 5.153833 4.838825 11.390291 18 C 6.426793 5.895010 5.519403 5.128034 11.275615 19 C 5.684575 5.397184 4.753099 5.074065 11.463570 20 C 4.800759 4.314426 3.553020 4.521194 11.461349 21 C 5.792188 4.352714 3.768340 2.409350 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169169 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045156 9.752327 3.743103 4.826375 27 C 13.051638 11.345191 10.984155 4.878498 3.505834 28 C 13.232066 11.694487 11.183000 5.072195 2.591197 29 C 12.201649 10.805742 10.184601 4.220038 3.506213 30 C 10.874597 9.433756 8.845836 2.835891 4.827376 31 C 14.591000 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520329 34 H 5.902527 4.280471 4.497733 4.099273 11.199921 35 H 7.457939 6.976296 6.602816 5.589712 11.059138 36 H 6.045343 4.895754 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055523 3.346329 7.734263 38 H 11.856884 9.961041 9.810063 4.102910 5.626888 39 H 13.959576 12.182853 11.891047 5.843220 3.488420 40 H 12.520681 11.278817 10.552383 4.848626 3.489105 41 H 10.099781 8.806459 8.111237 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954511 12.124138 43 H 4.151366 2.778091 2.083262 5.080774 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719058 4.143501 2.696360 1.568594 0.000000 16 C 5.114045 5.056301 3.897941 2.589578 1.478079 17 C 5.829833 5.736918 4.983531 3.819726 2.449179 18 C 6.391366 5.868032 5.300522 4.368465 2.816442 19 C 5.870423 4.958936 4.503415 3.885668 2.438437 20 C 4.940315 3.920609 3.176359 2.672754 1.468488 21 C 5.499520 4.799412 2.594230 1.467143 1.580614 22 C 6.622652 6.176565 3.871226 2.616972 2.687317 23 C 8.503033 8.397543 6.064570 4.789231 4.902417 24 C 8.808487 8.382392 6.025019 4.833168 4.740235 25 C 10.210791 9.654778 7.302050 6.185060 5.971849 26 C 11.291936 10.882151 8.500256 7.339171 7.180184 27 C 12.584530 12.072424 9.698298 8.585111 8.353686 28 C 12.902375 12.175169 9.860204 8.844151 8.506484 29 C 11.976986 11.099682 8.855927 7.920910 7.521880 30 C 10.613107 9.796628 7.529122 6.552903 6.196909 31 C 14.298764 13.510445 11.216721 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891815 5.498693 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195165 5.484129 4.174891 2.766662 2.218302 35 H 7.446414 6.914754 6.345707 5.379092 3.814333 36 H 5.972233 4.901546 2.750710 2.174616 2.208852 37 H 9.268470 9.315106 7.001846 5.728341 5.882284 38 H 11.217462 11.003555 8.619516 7.404037 7.348703 39 H 13.432251 13.013715 10.622390 9.482047 9.285714 40 H 12.407171 11.372996 9.224500 8.393383 7.923640 41 H 9.941885 8.980696 6.798071 5.919338 5.502416 42 H 4.148823 2.668360 1.085107 2.174892 2.908680 43 H 3.893028 3.180726 1.092692 2.116957 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663990 2.647631 22 C 3.118185 4.180234 4.713451 4.635758 3.879628 23 C 4.785088 5.671956 6.422382 6.699598 6.157467 24 C 4.860963 5.630486 6.082349 6.238040 5.773445 25 C 6.105724 6.701408 6.967906 7.142118 6.826913 26 C 7.152709 7.720139 8.096567 8.395844 8.116411 27 C 8.357589 8.823726 9.067695 9.361417 9.172619 28 C 8.656087 9.037546 9.059714 9.245407 9.128759 29 C 7.821207 8.191577 8.072389 8.128925 8.010044 30 C 6.520100 6.991627 6.968915 7.001939 6.781270 31 C 10.015415 10.325127 10.263981 10.451444 10.404198 32 H 5.661062 6.307468 6.994130 6.625293 5.796131 33 H 5.513203 6.101511 5.983736 4.897225 3.913711 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477679 4.397861 4.405513 3.727520 2.718335 37 H 5.621229 6.458009 7.295518 7.673835 7.171088 38 H 7.187442 7.815226 8.373061 8.753676 8.424307 39 H 9.204293 9.662439 9.977090 10.338339 10.159124 40 H 8.325605 8.618021 8.322260 8.283457 8.230918 41 H 5.995380 6.456546 6.291010 6.174167 5.936722 42 H 4.305097 5.236828 5.259043 4.253080 2.952703 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330671 7.342090 9.051069 9.478483 10.911178 33 H 5.010080 6.458025 8.786664 8.608776 9.785537 34 H 2.951541 3.071599 4.320590 4.694548 6.028790 35 H 4.933433 5.378253 6.852939 6.430165 7.136724 36 H 1.084755 2.125742 4.475430 3.908257 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144326 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759861 4.148379 6.474871 6.207072 7.351743 43 H 3.058581 4.074477 6.036183 6.089149 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925687 13.247121 13.642956 12.775556 11.401225 33 H 11.073781 12.194121 12.174532 11.022707 9.774947 34 H 6.933407 8.210295 8.679295 7.984120 6.664266 35 H 8.200527 9.058958 8.984119 8.029193 7.051696 36 H 6.271355 7.330504 7.305553 6.206343 4.917104 37 H 2.911533 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632416 9.740907 9.748211 8.641292 7.375100 43 H 8.490009 9.696152 9.919906 8.982802 7.668599 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069452 5.609534 6.086300 0.000000 35 H 10.102706 8.014949 6.976101 4.187844 0.000000 36 H 8.619639 6.899851 4.881126 3.960580 5.188713 37 H 6.628214 9.737434 9.759312 5.031187 7.670946 38 H 4.579060 11.772579 11.295516 6.808533 8.527423 39 H 2.673688 14.051952 13.176447 8.977397 9.943120 40 H 2.673786 13.254272 11.195605 8.607756 8.223732 41 H 4.593419 10.782259 8.884605 6.286188 6.423831 42 H 11.050822 5.198769 2.576540 4.790041 6.250700 43 H 11.275518 4.796829 3.545796 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334075 4.693354 2.450718 0.000000 40 H 6.514903 6.336639 4.950988 4.298106 0.000000 41 H 4.098355 4.790089 4.290025 4.949539 2.475246 42 H 2.494871 7.476196 8.882795 10.717888 8.887750 43 H 3.195251 6.906438 8.553778 10.580843 9.396918 41 42 43 41 H 0.000000 42 H 6.536487 0.000000 43 H 7.011953 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812739622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000013 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000919 0.000000140 -0.000000553 2 9 0.000000525 0.000001855 -0.000000499 3 9 0.000001337 -0.000000122 0.000000678 4 8 -0.000000513 -0.000000123 -0.000000069 5 1 -0.000000379 0.000000105 -0.000000345 6 7 0.000000814 -0.000000246 0.000000568 7 7 0.000000023 -0.000000183 0.000000122 8 7 0.000000458 -0.000000384 0.000000331 9 7 -0.000000297 -0.000000267 0.000000048 10 7 -0.000000704 -0.000000566 0.000000062 11 6 0.000000482 0.000000312 -0.000000016 12 6 0.000000910 -0.000000291 0.000000592 13 6 0.000000203 -0.000000768 0.000000465 14 6 0.000000340 0.000000507 0.000000134 15 6 0.000000195 -0.000000148 -0.000000032 16 6 0.000000492 0.000000794 -0.000000171 17 6 0.000000851 0.000001767 -0.000000191 18 6 0.000001182 0.000001059 0.000000132 19 6 0.000001293 0.000000833 0.000000373 20 6 0.000001355 0.000000406 0.000000567 21 6 0.000000083 -0.000000442 0.000000333 22 6 -0.000000339 -0.000000108 -0.000000241 23 6 -0.000001248 0.000000010 -0.000000476 24 6 -0.000000664 -0.000000124 -0.000000361 25 6 -0.000000739 -0.000000292 -0.000000248 26 6 -0.000001239 -0.000000148 -0.000000413 27 6 -0.000001160 -0.000000331 -0.000000600 28 6 -0.000000681 -0.000000375 -0.000000146 29 6 -0.000000236 -0.000000626 0.000000079 30 6 -0.000000221 -0.000000327 0.000000110 31 6 -0.000000637 -0.000000634 -0.000000292 32 1 0.000000231 0.000000357 -0.000000009 33 1 0.000001259 -0.000000606 0.000000813 34 1 -0.000000087 0.000000994 -0.000000416 35 1 0.000001576 0.000001546 0.000000088 36 1 0.000000363 -0.000000527 0.000000280 37 1 -0.000001545 0.000000135 -0.000000839 38 1 -0.000001553 0.000000017 -0.000000768 39 1 -0.000001540 -0.000000180 -0.000000675 40 1 0.000000147 -0.000000685 0.000000353 41 1 0.000000101 -0.000000531 0.000000283 42 1 0.000000630 -0.000000833 0.000000619 43 1 -0.000000149 -0.000000971 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000053 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 36 DE= 6.37D-12 DEPred=-3.36D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00152 0.00224 0.00318 0.00898 Eigenvalues --- 0.01246 0.01469 0.01515 0.01565 0.01783 Eigenvalues --- 0.01842 0.01867 0.01917 0.02030 0.02074 Eigenvalues --- 0.02119 0.02156 0.02169 0.02177 0.02205 Eigenvalues --- 0.02216 0.02230 0.02235 0.02248 0.02384 Eigenvalues --- 0.02418 0.02506 0.02543 0.02589 0.02606 Eigenvalues --- 0.02833 0.03571 0.04021 0.05179 0.05395 Eigenvalues --- 0.05718 0.05820 0.06118 0.06562 0.07377 Eigenvalues --- 0.07795 0.08563 0.09168 0.10261 0.12461 Eigenvalues --- 0.13066 0.14357 0.15762 0.15877 0.15933 Eigenvalues --- 0.15991 0.16002 0.16007 0.16012 0.16119 Eigenvalues --- 0.16500 0.17744 0.19107 0.20696 0.21188 Eigenvalues --- 0.21977 0.22176 0.22830 0.22886 0.23954 Eigenvalues --- 0.24019 0.24144 0.24387 0.24417 0.24985 Eigenvalues --- 0.25081 0.25807 0.25927 0.26484 0.27626 Eigenvalues --- 0.29182 0.29783 0.30524 0.31895 0.32574 Eigenvalues --- 0.33158 0.33574 0.34391 0.34987 0.35094 Eigenvalues --- 0.35193 0.35333 0.35363 0.35407 0.35476 Eigenvalues --- 0.35499 0.35600 0.35727 0.35790 0.35854 Eigenvalues --- 0.35986 0.36169 0.36708 0.40526 0.42279 Eigenvalues --- 0.42756 0.43269 0.44593 0.46031 0.46536 Eigenvalues --- 0.46925 0.47964 0.48401 0.49309 0.49777 Eigenvalues --- 0.50135 0.51127 0.51818 0.52211 0.53327 Eigenvalues --- 0.54542 0.56328 0.56535 0.59092 0.61055 Eigenvalues --- 0.64985 0.67362 1.32653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.48091098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65312 0.34688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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3.04039 D55 -2.52422 -0.00000 -0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.114421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736354 5.274844 7.320903 2 9 0 -1.123053 7.876792 3.772077 3 9 0 3.835511 9.718897 3.966045 4 8 0 3.139504 5.676846 4.877747 5 1 0 3.375751 5.429608 3.957696 6 7 0 5.315264 7.409271 0.968801 7 7 0 4.492621 6.003539 2.517647 8 7 0 4.995976 7.113674 3.109394 9 7 0 2.017737 7.547262 8.472106 10 7 0 -0.450920 9.375534 15.436329 11 6 0 4.704433 6.230972 1.235758 12 6 0 5.476666 7.937745 2.169089 13 6 0 4.934621 7.259121 4.554458 14 6 0 3.531347 6.986397 5.059811 15 6 0 2.381313 8.044128 4.921549 16 6 0 1.045416 7.519570 4.568094 17 6 0 0.091973 8.346690 4.105551 18 6 0 0.284462 9.777067 4.191837 19 6 0 1.559826 10.217623 4.181910 20 6 0 2.589993 9.395362 4.385754 21 6 0 3.041187 7.614142 6.291959 22 6 0 2.292235 6.927072 7.364074 23 6 0 1.092761 5.481157 8.897036 24 6 0 1.334480 6.743305 9.357973 25 6 0 0.942930 7.293601 10.668793 26 6 0 0.244984 6.523182 11.605702 27 6 0 -0.115622 7.053173 12.831509 28 6 0 0.219805 8.374857 13.142190 29 6 0 0.916695 9.154818 12.215391 30 6 0 1.272167 8.614033 10.991709 31 6 0 -0.151396 8.928548 14.411441 32 1 0 4.408235 5.522834 0.475173 33 1 0 5.924556 8.892989 2.399453 34 1 0 0.838225 6.466236 4.697946 35 1 0 -0.579187 10.397468 4.425188 36 1 0 3.648562 8.419273 6.691399 37 1 0 0.584060 4.666030 9.389164 38 1 0 -0.022975 5.497315 11.381931 39 1 0 -0.656099 6.448233 13.550093 40 1 0 1.176488 10.179087 12.456447 41 1 0 1.811932 9.211818 10.268424 42 1 0 5.280235 8.255156 4.811212 43 1 0 5.595949 6.520728 5.014237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950726 5.293235 0.000000 4 O 2.845953 4.922567 4.201642 0.000000 5 H 3.744695 5.124685 4.313866 0.981547 0.000000 6 N 7.596945 7.037674 4.062944 4.797404 4.076060 7 N 5.585630 6.051319 4.041476 2.740022 1.910637 8 N 5.634114 6.201936 2.977871 2.939053 2.486126 9 N 2.562875 5.662457 5.322112 4.204311 5.168032 10 N 9.352003 11.779337 12.249849 11.749685 12.726852 11 C 6.837592 6.565152 4.513880 4.002517 3.133133 12 C 6.900881 6.791875 3.015782 4.232117 3.728767 13 C 4.671133 6.139141 2.757674 2.414653 2.476554 14 C 3.356181 4.910652 2.958951 1.378990 1.913756 15 C 3.720458 3.691866 2.415062 2.486121 2.958654 16 C 3.618583 2.337415 3.603350 2.806550 3.189199 17 C 4.741172 1.344730 3.989548 4.124536 4.394817 18 C 5.671777 2.401738 3.558696 5.043169 5.339596 19 C 5.857943 3.584033 2.339672 4.857800 5.125713 20 C 5.130543 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874391 3.235864 2.400578 3.214483 22 C 1.743768 5.046643 4.660749 2.909081 3.875541 23 C 1.714927 6.075699 7.056613 4.514658 5.441671 24 C 2.543135 6.206972 6.646969 4.946501 5.920776 25 C 3.989144 7.223095 7.692588 6.401176 7.377799 26 C 4.705533 8.066565 9.026009 7.372917 8.336043 27 C 6.079395 9.152408 10.065484 8.703588 9.673169 28 C 6.767377 9.478943 9.953964 9.170874 10.148371 29 C 6.299369 8.779720 8.768659 8.418919 9.386889 30 C 4.984022 7.642231 7.559856 7.035236 8.002686 31 C 8.196883 10.735287 11.208317 10.596930 11.574288 32 H 7.352854 6.856080 5.488273 4.584327 3.633549 33 H 7.406259 7.251589 2.738694 4.923619 4.573788 34 H 3.017607 2.587182 4.483214 2.439539 2.839297 35 H 6.323620 2.660104 4.490082 6.026421 6.367081 36 H 3.733665 5.620057 3.025148 3.327068 4.060253 37 H 2.444614 6.691404 8.094048 5.282511 6.154465 38 H 4.431329 8.048725 9.365096 7.234495 8.165488 39 H 6.775211 9.892848 11.078167 9.497959 10.455023 40 H 7.123122 9.273982 8.908933 9.031074 9.981136 41 H 4.918675 7.252514 6.638673 6.581632 7.521698 42 H 5.266868 6.498081 2.223526 3.351841 3.512730 43 H 4.665770 6.966122 3.798174 2.600939 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630513 6.149519 0.000000 10 N 15.697912 14.237320 13.665212 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200325 14.602163 13 C 3.608930 2.433197 1.453661 4.892770 12.324705 14 C 4.483029 2.890096 2.442430 3.774829 11.368313 15 C 4.963399 3.794781 3.314530 3.603543 10.970633 16 C 5.585578 4.287879 4.230778 4.023367 11.126641 17 C 6.164473 5.232351 5.153824 4.838848 11.390337 18 C 6.426771 5.895000 5.519394 5.128058 11.275665 19 C 5.684560 5.397180 4.753095 5.074080 11.463602 20 C 4.800752 4.314427 3.553019 4.521197 11.461360 21 C 5.792185 4.352715 3.768340 2.409349 9.945694 22 C 7.090186 5.402079 5.044535 1.299122 8.870241 23 C 9.187169 7.247657 7.169170 2.303245 7.766046 24 C 9.309585 7.570414 7.251791 1.377661 6.860225 25 C 10.640514 8.983638 8.579282 2.458656 5.385783 26 C 11.816791 10.045157 9.752326 3.743103 4.826375 27 C 13.051635 11.345191 10.984153 4.878498 3.505834 28 C 13.232062 11.694486 11.182996 5.072195 2.591197 29 C 12.201645 10.805741 10.184596 4.220038 3.506213 30 C 10.874593 9.433755 8.845831 2.835891 4.827376 31 C 14.590996 13.099042 12.550916 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195397 33 H 2.149283 3.226969 2.128905 7.345157 14.520320 34 H 5.902518 4.280467 4.497729 4.099286 11.199945 35 H 7.457914 6.976286 6.602807 5.589743 11.059205 36 H 6.045339 4.895754 4.043621 2.567277 9.705359 37 H 10.040527 8.017700 8.055525 3.346330 7.734263 38 H 11.856882 9.961044 9.810064 4.102910 5.626887 39 H 13.959574 12.182854 11.891046 5.843220 3.488420 40 H 12.520677 11.278815 10.552376 4.848626 3.489105 41 H 10.099777 8.806457 8.111230 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954508 12.124129 43 H 4.151367 2.778089 2.083262 5.080770 12.382833 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719054 4.143496 2.696362 1.568595 0.000000 16 C 5.114035 5.056290 3.897940 2.589578 1.478078 17 C 5.829816 5.736901 4.983529 3.819725 2.449178 18 C 6.391348 5.868014 5.300521 4.368465 2.816441 19 C 5.870412 4.958923 4.503417 3.885669 2.438439 20 C 4.940313 3.920603 3.176361 2.672754 1.468488 21 C 5.499519 4.799409 2.594232 1.467142 1.580615 22 C 6.622651 6.176562 3.871227 2.616972 2.687318 23 C 8.503034 8.397542 6.064571 4.789232 4.902417 24 C 8.808487 8.382389 6.025017 4.833168 4.740239 25 C 10.210790 9.654773 7.302046 6.185059 5.971855 26 C 11.291936 10.882148 8.500255 7.339171 7.180187 27 C 12.584529 12.072420 9.698295 8.585110 8.353691 28 C 12.902374 12.175163 9.860197 8.844149 8.506494 29 C 11.976985 11.099675 8.855918 7.920908 7.521893 30 C 10.613106 9.796622 7.529114 6.552901 6.196923 31 C 14.298763 13.510439 11.216714 10.236578 9.861789 32 H 1.080594 3.137306 4.464565 4.891816 5.498690 33 H 3.151066 1.079891 2.879852 4.054633 4.431264 34 H 5.195157 5.484121 4.174891 2.766663 2.218302 35 H 7.446395 6.914736 6.345708 5.379093 3.814334 36 H 5.972231 4.901542 2.750712 2.174615 2.208851 37 H 9.268470 9.315105 7.001848 5.728342 5.882283 38 H 11.217463 11.003554 8.619518 7.404037 7.348701 39 H 13.432251 13.013712 10.622388 9.482047 9.285717 40 H 12.407170 11.372988 9.224488 8.393381 7.923657 41 H 9.941884 8.980688 6.798059 5.919335 5.502433 42 H 4.148824 2.668360 1.085107 2.174892 2.908686 43 H 3.893027 3.180728 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085130 3.663993 2.647629 22 C 3.118191 4.180243 4.713461 4.635764 3.879627 23 C 4.785092 5.671965 6.422390 6.699603 6.157465 24 C 4.860976 5.630506 6.082369 6.238053 5.773447 25 C 6.105742 6.701438 6.967937 7.142137 6.826918 26 C 7.152720 7.720159 8.096587 8.395856 8.116412 27 C 8.357604 8.823753 9.067723 9.361433 9.172621 28 C 8.656111 9.037587 9.059757 9.245435 9.128768 29 C 7.821237 8.191626 8.072443 8.128961 8.010057 30 C 6.520130 6.991674 6.968965 7.001973 6.781283 31 C 10.015441 10.325171 10.264028 10.451474 10.404208 32 H 5.661052 6.307450 6.994111 6.625283 5.796130 33 H 5.513193 6.101495 5.983719 4.897211 3.913704 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397863 4.405517 3.727521 2.718330 37 H 5.621232 6.458015 7.295524 7.673838 7.171085 38 H 7.187444 7.815232 8.373067 8.753678 8.424303 39 H 9.204304 9.662459 9.977112 10.338350 10.159124 40 H 8.325642 8.618080 8.322326 8.283501 8.230936 41 H 5.995416 6.456602 6.291072 6.174209 5.936740 42 H 4.305100 5.236830 5.259048 4.253085 2.952708 43 H 4.680179 5.869718 6.284264 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342091 9.051071 9.478484 10.911180 33 H 5.010077 6.458022 8.786662 8.608772 9.785532 34 H 2.951543 3.071604 4.320594 4.694559 6.028807 35 H 4.933441 5.378268 6.852952 6.430194 7.136766 36 H 1.084755 2.125742 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148380 6.474872 6.207070 7.351739 43 H 3.058584 4.074478 6.036185 6.089146 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925688 13.247122 13.642958 12.775558 11.401227 33 H 11.073777 12.194116 12.174524 11.022698 9.774938 34 H 6.933417 8.210308 8.679316 7.984147 6.664292 35 H 8.200557 9.058997 8.984179 8.029266 7.051762 36 H 6.271354 7.330502 7.305549 6.206337 4.917098 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632415 9.740903 9.748204 8.641282 7.375090 43 H 8.490008 9.696147 9.919896 8.982787 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069475 5.609527 6.086293 0.000000 35 H 10.102771 8.014927 6.976083 4.187844 0.000000 36 H 8.619634 6.899850 4.881122 3.960581 5.188721 37 H 6.628215 9.737436 9.759310 5.031189 7.670957 38 H 4.579060 11.772580 11.295514 6.808533 8.527435 39 H 2.673689 14.051953 13.176442 8.977407 9.943152 40 H 2.673785 13.254275 11.195594 8.607788 8.223819 41 H 4.593418 10.782261 8.884595 6.286219 6.423910 42 H 11.050814 5.198769 2.576540 4.790043 6.250707 43 H 11.275505 4.796828 3.545800 4.768537 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242910 0.000000 39 H 8.334074 4.693354 2.450718 0.000000 40 H 6.514896 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882796 10.717886 8.887737 43 H 3.195256 6.906440 8.553783 10.580841 9.396899 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011935 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809274198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 -0.000000028 -0.000000504 2 9 0.000000724 0.000001982 -0.000000409 3 9 0.000001338 -0.000000156 0.000000606 4 8 -0.000000370 -0.000000105 -0.000000331 5 1 -0.000000413 0.000000114 -0.000000170 6 7 0.000000919 -0.000000061 0.000000532 7 7 -0.000000066 -0.000000091 0.000000132 8 7 0.000000426 -0.000000444 0.000000422 9 7 -0.000000349 -0.000000191 0.000000011 10 7 -0.000000770 -0.000000439 0.000000204 11 6 0.000000487 0.000000247 0.000000162 12 6 0.000000896 -0.000000394 0.000000345 13 6 0.000000309 -0.000000644 0.000000355 14 6 -0.000000076 -0.000000034 0.000000135 15 6 0.000000641 0.000000258 0.000000121 16 6 0.000000287 0.000000942 -0.000000270 17 6 0.000000628 0.000001120 -0.000000223 18 6 0.000001400 0.000001580 0.000000137 19 6 0.000001442 0.000000594 0.000000503 20 6 0.000001082 0.000000394 0.000000358 21 6 0.000000161 -0.000000175 0.000000148 22 6 -0.000000381 -0.000000143 -0.000000065 23 6 -0.000001123 0.000000048 -0.000000594 24 6 -0.000000717 -0.000000144 -0.000000303 25 6 -0.000000722 -0.000000268 -0.000000263 26 6 -0.000001102 -0.000000188 -0.000000553 27 6 -0.000001222 -0.000000484 -0.000000469 28 6 -0.000000646 -0.000000413 -0.000000277 29 6 -0.000000175 -0.000000404 -0.000000060 30 6 -0.000000288 -0.000000456 0.000000011 31 6 -0.000000699 -0.000000690 -0.000000141 32 1 0.000000196 0.000000365 0.000000006 33 1 0.000001260 -0.000000625 0.000000903 34 1 -0.000000076 0.000000933 -0.000000442 35 1 0.000001496 0.000001510 0.000000162 36 1 0.000000367 -0.000000563 0.000000427 37 1 -0.000001541 0.000000175 -0.000000829 38 1 -0.000001492 0.000000012 -0.000000725 39 1 -0.000001498 -0.000000177 -0.000000640 40 1 0.000000072 -0.000000666 0.000000349 41 1 0.000000062 -0.000000524 0.000000262 42 1 0.000000600 -0.000000790 0.000000627 43 1 -0.000000148 -0.000000975 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000085 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 37 DE= 1.82D-11 DEPred=-1.11D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00074 0.00173 0.00434 0.00992 Eigenvalues --- 0.01208 0.01442 0.01540 0.01727 0.01790 Eigenvalues --- 0.01846 0.01858 0.01912 0.02040 0.02069 Eigenvalues --- 0.02119 0.02163 0.02171 0.02201 0.02206 Eigenvalues --- 0.02221 0.02234 0.02243 0.02286 0.02412 Eigenvalues --- 0.02426 0.02514 0.02586 0.02600 0.02617 Eigenvalues --- 0.03115 0.03686 0.03879 0.05196 0.05425 Eigenvalues --- 0.05697 0.05979 0.06152 0.06588 0.07392 Eigenvalues --- 0.08224 0.08975 0.09420 0.10035 0.12546 Eigenvalues --- 0.13394 0.14481 0.15726 0.15875 0.15933 Eigenvalues --- 0.16000 0.16002 0.16013 0.16094 0.16134 Eigenvalues --- 0.17167 0.17682 0.19346 0.20163 0.21143 Eigenvalues --- 0.22009 0.22382 0.22796 0.22935 0.23921 Eigenvalues --- 0.23975 0.24302 0.24409 0.24764 0.25023 Eigenvalues --- 0.25133 0.25880 0.26004 0.26790 0.27410 Eigenvalues --- 0.29448 0.30056 0.31147 0.31822 0.32601 Eigenvalues --- 0.33241 0.33595 0.34596 0.34984 0.35078 Eigenvalues --- 0.35329 0.35376 0.35386 0.35416 0.35457 Eigenvalues --- 0.35482 0.35611 0.35646 0.35816 0.35939 Eigenvalues --- 0.35990 0.36257 0.36999 0.40542 0.42283 Eigenvalues --- 0.42754 0.42918 0.45347 0.46036 0.46920 Eigenvalues --- 0.47328 0.47773 0.48197 0.49642 0.49767 Eigenvalues --- 0.50469 0.51662 0.52124 0.53124 0.53547 Eigenvalues --- 0.54746 0.56246 0.56679 0.59128 0.61738 Eigenvalues --- 0.65023 0.69634 1.88853 Eigenvalue 1 is 4.76D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.45723 -0.45192 -0.43142 -0.42612 -0.15006 D76 D77 D78 D21 D79 1 -0.13908 -0.12685 -0.11587 0.10139 -0.10044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.71782053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26246 0.73754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 0.00000 2.00675 A24 2.12690 0.00000 -0.00000 0.00000 -0.00000 2.12689 A25 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94738 0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 -0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 -0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 -0.00000 -0.00000 2.08718 A37 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 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2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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-0.92286 D37 2.86129 0.00000 -0.00000 -0.00000 -0.00001 2.86128 D38 1.55269 0.00000 -0.00000 -0.00000 -0.00001 1.55268 D39 -0.03782 0.00000 0.00000 0.00000 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 -0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 0.00000 0.00001 2.45000 D42 -0.07580 -0.00000 0.00000 -0.00000 0.00000 -0.07579 D43 0.10077 0.00000 -0.00000 -0.00000 -0.00001 0.10076 D44 2.67440 0.00000 -0.00000 0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 0.00000 -0.00000 0.00000 -0.00000 0.21143 D47 -2.85102 -0.00000 -0.00000 -0.00001 -0.00002 -2.85104 D48 0.30503 0.00000 -0.00000 -0.00001 -0.00001 0.30501 D49 -0.25557 -0.00000 -0.00000 -0.00001 -0.00001 -0.25558 D50 2.90048 -0.00000 -0.00000 -0.00000 -0.00001 2.90048 D51 2.32410 -0.00000 -0.00000 -0.00001 -0.00002 2.32409 D52 -0.80303 -0.00000 -0.00000 -0.00001 -0.00001 -0.80304 D53 0.02727 0.00000 0.00001 0.00001 0.00002 0.02729 D54 3.04039 0.00000 0.00001 0.00001 0.00002 3.04041 D55 -2.52423 0.00000 0.00001 0.00001 0.00001 -2.52421 D56 0.48889 0.00000 0.00000 0.00000 0.00001 0.48890 D57 1.18737 0.00000 0.00001 0.00001 0.00002 1.18739 D58 -2.08270 0.00000 0.00001 0.00001 0.00002 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00001 2.69838 D73 2.76924 0.00000 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0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.991112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736397 5.274828 7.320914 2 9 0 -1.123065 7.876821 3.772150 3 9 0 3.835511 9.718889 3.966019 4 8 0 3.139505 5.676843 4.877738 5 1 0 3.375745 5.429607 3.957684 6 7 0 5.315258 7.409263 0.968784 7 7 0 4.492607 6.003537 2.517632 8 7 0 4.995971 7.113668 3.109377 9 7 0 2.017748 7.547257 8.472102 10 7 0 -0.450978 9.375552 15.436296 11 6 0 4.704418 6.230969 1.235742 12 6 0 5.476666 7.937735 2.169072 13 6 0 4.934624 7.259114 4.554443 14 6 0 3.531354 6.986392 5.059804 15 6 0 2.381325 8.044128 4.921556 16 6 0 1.045418 7.519579 4.568120 17 6 0 0.091970 8.346708 4.105606 18 6 0 0.284469 9.777085 4.191904 19 6 0 1.559835 10.217629 4.181951 20 6 0 2.590003 9.395363 4.385763 21 6 0 3.041208 7.614134 6.291959 22 6 0 2.292258 6.927064 7.364076 23 6 0 1.092797 5.481143 8.897044 24 6 0 1.334497 6.743298 9.357973 25 6 0 0.942932 7.293599 10.668786 26 6 0 0.244992 6.523178 11.605697 27 6 0 -0.115629 7.053174 12.831497 28 6 0 0.219777 8.374866 13.142170 29 6 0 0.916663 9.154828 12.215369 30 6 0 1.272149 8.614038 10.991694 31 6 0 -0.151441 8.928562 14.411414 32 1 0 4.408213 5.522833 0.475158 33 1 0 5.924564 8.892975 2.399435 34 1 0 0.838226 6.466244 4.697963 35 1 0 -0.579170 10.397488 4.425286 36 1 0 3.648590 8.419260 6.691399 37 1 0 0.584103 4.666014 9.389174 38 1 0 -0.022952 5.497305 11.381933 39 1 0 -0.656104 6.448232 13.550083 40 1 0 1.176440 10.179103 12.456418 41 1 0 1.811911 9.211824 10.268407 42 1 0 5.280240 8.255149 4.811194 43 1 0 5.595955 6.520721 5.014217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247915 0.000000 3 F 5.950738 5.293230 0.000000 4 O 2.845951 4.922574 4.201642 0.000000 5 H 3.744694 5.124703 4.313861 0.981547 0.000000 6 N 7.596948 7.037718 4.062935 4.797406 4.076061 7 N 5.585627 6.051345 4.041465 2.740021 1.910635 8 N 5.634110 6.201958 2.977865 2.939053 2.486126 9 N 2.562875 5.662409 5.322127 4.204313 5.168033 10 N 9.352004 11.779227 12.249862 11.749688 12.726854 11 C 6.837592 6.565193 4.513867 4.002517 3.133133 12 C 6.900881 6.791909 3.015778 4.232118 3.728767 13 C 4.671125 6.139149 2.757678 2.414654 2.476554 14 C 3.356179 4.910655 2.958956 1.378990 1.913756 15 C 3.720466 3.691867 2.415064 2.486121 2.958655 16 C 3.618595 2.337415 3.603347 2.806553 3.189207 17 C 4.741180 1.344730 3.989545 4.124541 4.394831 18 C 5.671782 2.401739 3.558695 5.043172 5.339608 19 C 5.857947 3.584031 2.339673 4.857800 5.125718 20 C 5.130552 4.058247 1.353567 3.790961 4.065448 21 C 2.869430 4.874384 3.235879 2.400579 3.214485 22 C 1.743768 5.046623 4.660763 2.909082 3.875542 23 C 1.714926 6.075677 7.056627 4.514657 5.441671 24 C 2.543135 6.206924 6.646983 4.946502 5.920776 25 C 3.989144 7.223025 7.692602 6.401177 7.377800 26 C 4.705532 8.066498 9.026022 7.372918 8.336043 27 C 6.079395 9.152327 10.065498 8.703590 9.673170 28 C 6.767377 9.478847 9.953978 9.170876 10.148372 29 C 6.299370 8.779621 8.768673 8.418922 9.386891 30 C 4.984022 7.642143 7.559870 7.035239 8.002687 31 C 8.196883 10.735183 11.208331 10.596932 11.574290 32 H 7.352855 6.856125 5.488259 4.584327 3.633548 33 H 7.406260 7.251621 2.738697 4.923622 4.573788 34 H 3.017623 2.587184 4.483209 2.439541 2.839302 35 H 6.323619 2.660108 4.490082 6.026421 6.367091 36 H 3.733661 5.620049 3.025173 3.327069 4.060254 37 H 2.444614 6.691387 8.094061 5.282510 6.154464 38 H 4.431329 8.048673 9.365110 7.234495 8.165488 39 H 6.775211 9.892769 11.078180 9.497960 10.455023 40 H 7.123122 9.273874 8.908946 9.031077 9.981138 41 H 4.918675 7.252426 6.638687 6.581635 7.521700 42 H 5.266862 6.498082 2.223533 3.351841 3.512730 43 H 4.665757 6.966130 3.798179 2.600942 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630514 6.149523 0.000000 10 N 15.697919 14.237324 13.665222 7.611653 0.000000 11 C 1.353798 1.319026 2.091572 7.830435 15.431210 12 C 1.321373 2.197951 1.339525 7.200332 14.602175 13 C 3.608930 2.433198 1.453661 4.892775 12.324721 14 C 4.483033 2.890096 2.442431 3.774831 11.368316 15 C 4.963408 3.794782 3.314532 3.603533 10.970614 16 C 5.585599 4.287889 4.230788 4.023341 11.126594 17 C 6.164511 5.232372 5.153842 4.838805 11.390252 18 C 6.426813 5.895021 5.519412 5.128010 11.275569 19 C 5.684590 5.397192 4.753106 5.074049 11.463539 20 C 4.800766 4.314429 3.553023 4.521188 11.461336 21 C 5.792191 4.352715 3.768341 2.409350 9.945695 22 C 7.090191 5.402079 5.044536 1.299122 8.870241 23 C 9.187172 7.247654 7.169169 2.303245 7.766046 24 C 9.309589 7.570414 7.251794 1.377661 6.860226 25 C 10.640519 8.983638 8.579287 2.458656 5.385783 26 C 11.816796 10.045157 9.752330 3.743103 4.826375 27 C 13.051640 11.345192 10.984158 4.878498 3.505834 28 C 13.232068 11.694489 11.183004 5.072195 2.591197 29 C 12.201652 10.805745 10.184605 4.220038 3.506213 30 C 10.874600 9.433758 8.845839 2.835891 4.827376 31 C 14.591003 13.099045 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195395 33 H 2.149284 3.226969 2.128905 7.345166 14.520336 34 H 5.902532 4.280472 4.497734 4.099266 11.199906 35 H 7.457961 6.976308 6.602825 5.589680 11.059074 36 H 6.045345 4.895754 4.043622 2.567283 9.705368 37 H 10.040529 8.017697 8.055523 3.346330 7.734262 38 H 11.856886 9.961042 9.810066 4.102910 5.626888 39 H 13.959578 12.182854 11.891051 5.843220 3.488420 40 H 12.520685 11.278819 10.552387 4.848626 3.489105 41 H 10.099785 8.806461 8.111239 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954515 12.124147 43 H 4.151365 2.778092 2.083262 5.080779 12.382858 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070651 3.611873 1.516224 0.000000 15 C 4.719060 4.143504 2.696359 1.568592 0.000000 16 C 5.114053 5.056308 3.897942 2.589579 1.478079 17 C 5.829849 5.736931 4.983534 3.819727 2.449179 18 C 6.391383 5.868047 5.300524 4.368464 2.816441 19 C 5.870435 4.958948 4.503417 3.885667 2.438436 20 C 4.940321 3.920615 3.176360 2.672754 1.468488 21 C 5.499522 4.799414 2.594230 1.467143 1.580615 22 C 6.622653 6.176567 3.871226 2.616972 2.687316 23 C 8.503034 8.397544 6.064569 4.789232 4.902417 24 C 8.808489 8.382394 6.025021 4.833169 4.740232 25 C 10.210792 9.654781 7.302054 6.185061 5.971844 26 C 11.291937 10.882154 8.500261 7.339172 7.180178 27 C 12.584531 12.072428 9.698304 8.585112 8.353678 28 C 12.902376 12.175173 9.860210 8.844152 8.506478 29 C 11.976988 11.099686 8.855932 7.920911 7.521875 30 C 10.613109 9.796632 7.529126 6.552904 6.196906 31 C 14.298765 13.510450 11.216728 10.236581 9.861771 32 H 1.080594 3.137306 4.464566 4.891817 5.498696 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195168 5.484132 4.174892 2.766662 2.218302 35 H 7.446434 6.914770 6.345707 5.379089 3.814332 36 H 5.972234 4.901547 2.750710 2.174616 2.208852 37 H 9.268470 9.315107 7.001845 5.728341 5.882285 38 H 11.217463 11.003558 8.619521 7.404038 7.348695 39 H 13.432251 13.013719 10.622396 9.482048 9.285706 40 H 12.407173 11.373001 9.224505 8.393385 7.923636 41 H 9.941888 8.980699 6.798073 5.919339 5.502414 42 H 4.148823 2.668360 1.085107 2.174892 2.908680 43 H 3.893028 3.180724 1.092692 2.116957 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638890 3.743636 4.085119 3.663985 2.647631 22 C 3.118182 4.180226 4.713440 4.635751 3.879627 23 C 4.785086 5.671948 6.422371 6.699591 6.157467 24 C 4.860954 5.630467 6.082326 6.238025 5.773441 25 C 6.105711 6.701381 6.967875 7.142097 6.826905 26 C 7.152691 7.720107 8.096530 8.395820 8.116402 27 C 8.357570 8.823690 9.067653 9.361389 9.172607 28 C 8.656069 9.037511 9.059672 9.245380 9.128748 29 C 7.821192 8.191547 8.072352 8.128900 8.010035 30 C 6.520088 6.991602 6.968883 7.001919 6.781263 31 C 10.015395 10.325090 10.263936 10.451414 10.404186 32 H 5.661071 6.307486 6.994149 6.625306 5.796137 33 H 5.513210 6.101523 5.983751 4.897237 3.913718 34 H 1.081343 2.108063 3.394762 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477678 4.397856 4.405505 3.727513 2.718334 37 H 5.621229 6.458003 7.295509 7.673830 7.171088 38 H 7.187423 7.815193 8.373024 8.753651 8.424297 39 H 9.204272 9.662400 9.977046 10.338309 10.159112 40 H 8.325592 8.617993 8.322224 8.283434 8.230910 41 H 5.995372 6.456527 6.290985 6.174150 5.936718 42 H 4.305098 5.236830 5.259044 4.253080 2.952703 43 H 4.680182 5.869723 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330673 7.342092 9.051071 9.478484 10.911179 33 H 5.010083 6.458027 8.786666 8.608779 9.785542 34 H 2.951542 3.071599 4.320591 4.694542 6.028781 35 H 4.933424 5.378237 6.852922 6.430135 7.136682 36 H 1.084755 2.125742 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759861 4.148380 6.474871 6.207075 7.351748 43 H 3.058580 4.074477 6.036182 6.089152 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247121 13.642957 12.775558 11.401227 33 H 11.073786 12.194127 12.174538 11.022713 9.774952 34 H 6.933394 8.210280 8.679282 7.984110 6.664259 35 H 8.200477 9.058902 8.984063 8.029142 7.051652 36 H 6.271359 7.330508 7.305558 6.206347 4.917108 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740914 9.748219 8.641298 7.375105 43 H 8.490019 9.696163 9.919917 8.982811 7.668605 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461305 4.166536 0.000000 34 H 10.069437 5.609538 6.086304 0.000000 35 H 10.102646 8.014971 6.976116 4.187845 0.000000 36 H 8.619644 6.899853 4.881129 3.960581 5.188701 37 H 6.628214 9.737435 9.759313 5.031190 7.670932 38 H 4.579060 11.772579 11.295521 6.808518 8.527374 39 H 2.673689 14.051951 13.176453 8.977381 9.943061 40 H 2.673786 13.254274 11.195611 8.607747 8.223682 41 H 4.593418 10.782262 8.884610 6.286185 6.423795 42 H 11.050831 5.198769 2.576540 4.790041 6.250699 43 H 11.275529 4.796829 3.545795 4.768539 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098358 4.790089 4.290025 4.949539 2.475246 42 H 2.494871 7.476196 8.882801 10.717896 8.887756 43 H 3.195249 6.906436 8.553788 10.580855 9.396926 41 42 43 41 H 0.000000 42 H 6.536490 0.000000 43 H 7.011957 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815160503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000016 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1533. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000933 0.000000093 -0.000000573 2 9 0.000000646 0.000001931 -0.000000477 3 9 0.000001320 -0.000000116 0.000000725 4 8 -0.000000406 -0.000000168 -0.000000225 5 1 -0.000000419 0.000000131 -0.000000248 6 7 0.000000849 -0.000000119 0.000000590 7 7 -0.000000006 -0.000000159 0.000000228 8 7 0.000000450 -0.000000482 0.000000407 9 7 -0.000000227 -0.000000196 0.000000039 10 7 -0.000000767 -0.000000414 0.000000359 11 6 0.000000559 0.000000369 0.000000038 12 6 0.000000816 -0.000000336 0.000000361 13 6 0.000000352 -0.000000693 0.000000292 14 6 0.000000309 0.000000101 0.000000168 15 6 0.000000152 0.000000252 0.000000146 16 6 0.000000445 0.000000866 -0.000000208 17 6 0.000000753 0.000001355 -0.000000164 18 6 0.000001201 0.000001226 0.000000088 19 6 0.000001661 0.000000853 0.000000449 20 6 0.000001148 0.000000236 0.000000409 21 6 0.000000016 -0.000000219 0.000000110 22 6 -0.000000393 -0.000000237 -0.000000085 23 6 -0.000001235 -0.000000004 -0.000000586 24 6 -0.000000667 -0.000000115 -0.000000342 25 6 -0.000000725 -0.000000258 -0.000000272 26 6 -0.000001224 -0.000000179 -0.000000482 27 6 -0.000001218 -0.000000391 -0.000000484 28 6 -0.000000636 -0.000000367 -0.000000198 29 6 -0.000000199 -0.000000532 0.000000058 30 6 -0.000000230 -0.000000376 0.000000062 31 6 -0.000000627 -0.000000793 -0.000000482 32 1 0.000000203 0.000000336 0.000000019 33 1 0.000001264 -0.000000630 0.000000873 34 1 -0.000000095 0.000000999 -0.000000405 35 1 0.000001468 0.000001546 0.000000065 36 1 0.000000362 -0.000000547 0.000000382 37 1 -0.000001542 0.000000170 -0.000000838 38 1 -0.000001533 0.000000025 -0.000000754 39 1 -0.000001519 -0.000000163 -0.000000666 40 1 0.000000130 -0.000000689 0.000000362 41 1 0.000000089 -0.000000542 0.000000269 42 1 0.000000599 -0.000000798 0.000000627 43 1 -0.000000187 -0.000000969 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000056 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 38 DE= -2.68D-11 DEPred=-3.99D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00018 0.00060 0.00235 0.00326 0.00911 Eigenvalues --- 0.01186 0.01366 0.01527 0.01577 0.01794 Eigenvalues --- 0.01843 0.01873 0.01924 0.02035 0.02070 Eigenvalues --- 0.02116 0.02121 0.02164 0.02171 0.02204 Eigenvalues --- 0.02216 0.02229 0.02235 0.02247 0.02377 Eigenvalues --- 0.02429 0.02491 0.02542 0.02590 0.02603 Eigenvalues --- 0.02808 0.03469 0.03653 0.05230 0.05413 Eigenvalues --- 0.05654 0.05821 0.06181 0.06526 0.07328 Eigenvalues --- 0.07532 0.08350 0.09208 0.10566 0.12355 Eigenvalues --- 0.12961 0.14395 0.15723 0.15865 0.15934 Eigenvalues --- 0.15980 0.16000 0.16003 0.16013 0.16117 Eigenvalues --- 0.16553 0.17938 0.19208 0.20185 0.21217 Eigenvalues --- 0.21882 0.22079 0.22846 0.22880 0.23948 Eigenvalues --- 0.23972 0.24173 0.24273 0.24424 0.24986 Eigenvalues --- 0.25073 0.25584 0.25806 0.26249 0.26897 Eigenvalues --- 0.29084 0.29774 0.30408 0.31948 0.32382 Eigenvalues --- 0.33047 0.33483 0.34370 0.34963 0.35035 Eigenvalues --- 0.35188 0.35311 0.35335 0.35389 0.35442 Eigenvalues --- 0.35475 0.35582 0.35610 0.35793 0.35842 Eigenvalues --- 0.35991 0.36172 0.36710 0.40486 0.42277 Eigenvalues --- 0.42655 0.42783 0.44538 0.46052 0.46250 Eigenvalues --- 0.46955 0.47909 0.48208 0.48715 0.49562 Eigenvalues --- 0.50242 0.50710 0.51629 0.52126 0.53274 Eigenvalues --- 0.54185 0.56271 0.56557 0.58910 0.61248 Eigenvalues --- 0.65008 0.67478 1.28237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.94581416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82923 0.17077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00001 2.96422 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000035 0.000004 NO Predicted change in Energy=-1.496775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736339 5.274848 7.320898 2 9 0 -1.123046 7.876808 3.772061 3 9 0 3.835525 9.718896 3.966061 4 8 0 3.139496 5.676846 4.877748 5 1 0 3.375742 5.429607 3.957696 6 7 0 5.315260 7.409270 0.968804 7 7 0 4.492617 6.003535 2.517648 8 7 0 4.995976 7.113668 3.109397 9 7 0 2.017737 7.547261 8.472107 10 7 0 -0.450920 9.375530 15.436332 11 6 0 4.704427 6.230972 1.235758 12 6 0 5.476666 7.937739 2.169094 13 6 0 4.934621 7.259111 4.554462 14 6 0 3.531346 6.986396 5.059813 15 6 0 2.381315 8.044131 4.921548 16 6 0 1.045417 7.519577 4.568088 17 6 0 0.091980 8.346702 4.105541 18 6 0 0.284474 9.777078 4.191828 19 6 0 1.559840 10.217630 4.181908 20 6 0 2.590003 9.395365 4.385757 21 6 0 3.041185 7.614140 6.291959 22 6 0 2.292230 6.927073 7.364073 23 6 0 1.092749 5.481160 8.897033 24 6 0 1.334476 6.743305 9.357973 25 6 0 0.942930 7.293600 10.668795 26 6 0 0.245019 6.523168 11.605719 27 6 0 -0.115587 7.053159 12.831526 28 6 0 0.219806 8.374855 13.142192 29 6 0 0.916663 9.154828 12.215379 30 6 0 1.272134 8.614043 10.991697 31 6 0 -0.151395 8.928546 14.411444 32 1 0 4.408226 5.522836 0.475172 33 1 0 5.924558 8.892982 2.399458 34 1 0 0.838221 6.466245 4.697939 35 1 0 -0.579174 10.397483 4.425173 36 1 0 3.648561 8.419271 6.691400 37 1 0 0.584041 4.666035 9.389157 38 1 0 -0.022911 5.497291 11.381961 39 1 0 -0.656038 6.448209 13.550122 40 1 0 1.176431 10.179106 12.456423 41 1 0 1.811874 9.211838 10.268400 42 1 0 5.280242 8.255143 4.811217 43 1 0 5.595944 6.520712 5.014239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950721 5.293237 0.000000 4 O 2.845951 4.922565 4.201643 0.000000 5 H 3.744692 5.124680 4.313870 0.981547 0.000000 6 N 7.596942 7.037658 4.062947 4.797404 4.076061 7 N 5.585630 6.051312 4.041483 2.740025 1.910639 8 N 5.634113 6.201930 2.977875 2.939054 2.486127 9 N 2.562875 5.662469 5.322106 4.204309 5.168030 10 N 9.352003 11.779352 12.249842 11.749683 12.726850 11 C 6.837590 6.565139 4.513885 4.002518 3.133135 12 C 6.900878 6.791864 3.015784 4.232116 3.728767 13 C 4.671132 6.139139 2.757675 2.414653 2.476553 14 C 3.356181 4.910652 2.958949 1.378990 1.913756 15 C 3.720457 3.691865 2.415062 2.486120 2.958653 16 C 3.618583 2.337415 3.603352 2.806549 3.189195 17 C 4.741172 1.344730 3.989549 4.124535 4.394814 18 C 5.671778 2.401738 3.558696 5.043167 5.339593 19 C 5.857944 3.584034 2.339673 4.857801 5.125712 20 C 5.130541 4.058247 1.353567 3.790960 4.065446 21 C 2.869430 4.874392 3.235858 2.400577 3.214482 22 C 1.743768 5.046649 4.660743 2.909079 3.875539 23 C 1.714927 6.075707 7.056608 4.514656 5.441669 24 C 2.543135 6.206985 6.646962 4.946499 5.920773 25 C 3.989144 7.223110 7.692581 6.401173 7.377797 26 C 4.705532 8.066607 9.026006 7.372914 8.336039 27 C 6.079395 9.152447 10.065481 8.703585 9.673166 28 C 6.767377 9.478959 9.953957 9.170872 10.148368 29 C 6.299369 8.779713 8.768647 8.418918 9.386887 30 C 4.984022 7.642221 7.559843 7.035235 8.002684 31 C 8.196883 10.735303 11.208310 10.596928 11.574287 32 H 7.352853 6.856066 5.488280 4.584329 3.633551 33 H 7.406257 7.251578 2.738693 4.923619 4.573788 34 H 3.017607 2.587182 4.483216 2.439539 2.839294 35 H 6.323623 2.660104 4.490081 6.026420 6.367078 36 H 3.733666 5.620057 3.025136 3.327067 4.060253 37 H 2.444614 6.691411 8.094043 5.282509 6.154462 38 H 4.431329 8.048787 9.365098 7.234490 8.165484 39 H 6.775210 9.892900 11.078166 9.497955 10.455019 40 H 7.123122 9.273959 8.908918 9.031073 9.981135 41 H 4.918675 7.252482 6.638656 6.581632 7.521698 42 H 5.266869 6.498083 2.223526 3.351841 3.512730 43 H 4.665770 6.966120 3.798174 2.600937 2.689997 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197089 6.630513 6.149518 0.000000 10 N 15.697910 14.237321 13.665212 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830432 15.431207 12 C 1.321373 2.197951 1.339525 7.200322 14.602161 13 C 3.608930 2.433198 1.453661 4.892769 12.324706 14 C 4.483027 2.890097 2.442430 3.774829 11.368313 15 C 4.963393 3.794781 3.314529 3.603545 10.970636 16 C 5.585568 4.287876 4.230775 4.023373 11.126648 17 C 6.164459 5.232345 5.153819 4.838857 11.390349 18 C 6.426757 5.894995 5.519389 5.128067 11.275678 19 C 5.684549 5.397179 4.753092 5.074086 11.463610 20 C 4.800747 4.314427 3.553019 4.521198 11.461362 21 C 5.792182 4.352716 3.768340 2.409349 9.945694 22 C 7.090183 5.402080 5.044535 1.299122 8.870241 23 C 9.187166 7.247657 7.169170 2.303245 7.766046 24 C 9.309582 7.570414 7.251790 1.377661 6.860226 25 C 10.640511 8.983638 8.579281 2.458656 5.385783 26 C 11.816788 10.045156 9.752322 3.743103 4.826375 27 C 13.051632 11.345190 10.984149 4.878498 3.505834 28 C 13.232059 11.694487 11.182995 5.072195 2.591197 29 C 12.201642 10.805743 10.184598 4.220038 3.506213 30 C 10.874591 9.433757 8.845834 2.835891 4.827376 31 C 14.590994 13.099043 12.550916 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195396 33 H 2.149283 3.226969 2.128905 7.345154 14.520318 34 H 5.902510 4.280465 4.497727 4.099292 11.199951 35 H 7.457899 6.976281 6.602802 5.589757 11.059225 36 H 6.045336 4.895755 4.043621 2.567277 9.705360 37 H 10.040524 8.017700 8.055524 3.346330 7.734262 38 H 11.856879 9.961040 9.810057 4.102910 5.626887 39 H 13.959571 12.182852 11.891040 5.843220 3.488420 40 H 12.520675 11.278818 10.552381 4.848627 3.489106 41 H 10.099775 8.806461 8.111236 2.457614 5.643984 42 H 3.934574 3.309162 2.068809 4.954508 12.124130 43 H 4.151368 2.778087 2.083262 5.080770 12.382834 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611867 1.516224 0.000000 15 C 4.719051 4.143491 2.696364 1.568595 0.000000 16 C 5.114028 5.056283 3.897940 2.589578 1.478077 17 C 5.829805 5.736891 4.983528 3.819725 2.449177 18 C 6.391337 5.868004 5.300521 4.368464 2.816441 19 C 5.870406 4.958915 4.503418 3.885669 2.438440 20 C 4.940310 3.920598 3.176362 2.672753 1.468488 21 C 5.499518 4.799407 2.594233 1.467142 1.580616 22 C 6.622650 6.176559 3.871227 2.616972 2.687319 23 C 8.503032 8.397540 6.064570 4.789232 4.902418 24 C 8.808486 8.382386 6.025016 4.833168 4.740241 25 C 10.210789 9.654770 7.302045 6.185058 5.971858 26 C 11.291935 10.882143 8.500248 7.339170 7.180197 27 C 12.584528 12.072416 9.698289 8.585109 8.353699 28 C 12.902373 12.175160 9.860197 8.844149 8.506497 29 C 11.976984 11.099674 8.855923 7.920908 7.521890 30 C 10.613105 9.796621 7.529120 6.552901 6.196918 31 C 14.298763 13.510437 11.216714 10.236578 9.861792 32 H 1.080594 3.137306 4.464566 4.891816 5.498687 33 H 3.151066 1.079891 2.879852 4.054630 4.431259 34 H 5.195151 5.484116 4.174891 2.766664 2.218302 35 H 7.446383 6.914725 6.345709 5.379094 3.814335 36 H 5.972230 4.901539 2.750714 2.174614 2.208850 37 H 9.268469 9.315103 7.001847 5.728342 5.882283 38 H 11.217461 11.003547 8.619506 7.404035 7.348716 39 H 13.432250 13.013707 10.622379 9.482045 9.285729 40 H 12.407169 11.372989 9.224498 8.393382 7.923649 41 H 9.941883 8.980690 6.798072 5.919338 5.502421 42 H 4.148824 2.668360 1.085107 2.174893 2.908690 43 H 3.893028 3.180730 1.092692 2.116956 3.558543 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773671 2.379247 1.349349 0.000000 20 C 2.436712 2.723661 2.344946 1.333758 0.000000 21 C 2.638894 3.743645 4.085132 3.663995 2.647628 22 C 3.118194 4.180248 4.713465 4.635767 3.879626 23 C 4.785096 5.671971 6.422397 6.699607 6.157465 24 C 4.860983 5.630517 6.082380 6.238059 5.773448 25 C 6.105750 6.701450 6.967950 7.142145 6.826919 26 C 7.152742 7.720192 8.096621 8.395879 8.116422 27 C 8.357624 8.823783 9.067754 9.361454 9.172631 28 C 8.656119 9.037599 9.059770 9.245443 9.128769 29 C 7.821232 8.191620 8.072437 8.128954 8.010050 30 C 6.520123 6.991664 6.968955 7.001964 6.781274 31 C 10.015448 10.325183 10.264041 10.451482 10.404210 32 H 5.661045 6.307438 6.994100 6.625276 5.796127 33 H 5.513185 6.101484 5.983708 4.897201 3.913698 34 H 1.081342 2.108063 3.394761 3.854856 3.427235 35 H 3.307878 2.181356 1.088687 2.160302 3.324075 36 H 3.477680 4.397862 4.405517 3.727519 2.718325 37 H 5.621234 6.458020 7.295528 7.673841 7.171084 38 H 7.187477 7.815281 8.373116 8.753712 8.424320 39 H 9.204331 9.662501 9.977154 10.338380 10.159139 40 H 8.325628 8.618060 8.322304 8.283483 8.230922 41 H 5.995395 6.456572 6.291040 6.174183 5.936721 42 H 4.305103 5.236833 5.259051 4.253090 2.952712 43 H 4.680178 5.869717 6.284264 5.536254 4.206459 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507536 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306955 5.211227 4.269047 2.794587 29 C 6.478750 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722865 6.621261 5.702689 4.228241 32 H 6.330669 7.342090 9.051070 9.478483 10.911179 33 H 5.010074 6.458019 8.786660 8.608769 9.785529 34 H 2.951544 3.071608 4.320597 4.694566 6.028813 35 H 4.933445 5.378275 6.852962 6.430209 7.136785 36 H 1.084755 2.125742 4.475432 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306968 4.852585 2.723936 2.737075 2.160598 39 H 8.228595 6.869410 5.064058 4.650090 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726394 4.039276 2.674031 2.143599 42 H 2.759866 4.148380 6.474872 6.207069 7.351738 43 H 3.058586 4.074478 6.036184 6.089145 7.363552 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247123 13.642957 12.775556 11.401225 33 H 11.073772 12.194111 12.174522 11.022698 9.774938 34 H 6.933437 8.210326 8.679322 7.984142 6.664285 35 H 8.200600 9.059039 8.984198 8.029261 7.051754 36 H 6.271351 7.330499 7.305550 6.206340 4.917102 37 H 2.911534 4.247086 5.288978 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632408 9.740897 9.748204 8.641288 7.375097 43 H 8.489995 9.696136 9.919896 8.982798 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461288 4.166536 0.000000 34 H 10.069481 5.609521 6.086288 0.000000 35 H 10.102791 8.014914 6.976071 4.187845 0.000000 36 H 8.619635 6.899849 4.881119 3.960581 5.188723 37 H 6.628215 9.737435 9.759308 5.031191 7.670964 38 H 4.579060 11.772582 11.295506 6.808565 8.527497 39 H 2.673689 14.051954 13.176436 8.977431 9.943208 40 H 2.673786 13.254272 11.195596 8.607775 8.223795 41 H 4.593418 10.782259 8.884598 6.286201 6.423875 42 H 11.050815 5.198770 2.576541 4.790046 6.250712 43 H 11.275506 4.796828 3.545804 4.768536 7.314945 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334071 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098355 4.790091 4.290025 4.949539 2.475245 42 H 2.494876 7.476198 8.882784 10.717877 8.887748 43 H 3.195261 6.906440 8.553760 10.580824 9.396917 41 42 43 41 H 0.000000 42 H 6.536489 0.000000 43 H 7.011958 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809330077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000045 0.000032 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2747 1230. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 -0.000000168 -0.000000471 2 9 0.000000844 0.000002039 -0.000000387 3 9 0.000001478 -0.000000154 0.000000558 4 8 -0.000000148 0.000000023 -0.000000551 5 1 -0.000000442 0.000000064 -0.000000098 6 7 0.000001010 0.000000121 0.000000536 7 7 -0.000000135 -0.000000071 0.000000212 8 7 0.000000439 -0.000000499 0.000000505 9 7 -0.000000315 -0.000000154 -0.000000037 10 7 -0.000000911 -0.000000118 0.000000823 11 6 0.000000569 0.000000251 0.000000322 12 6 0.000000798 -0.000000457 -0.000000003 13 6 0.000000320 -0.000000561 0.000000250 14 6 -0.000000495 -0.000000419 0.000000319 15 6 0.000000972 0.000000575 0.000000180 16 6 0.000000195 0.000001056 -0.000000262 17 6 0.000000503 0.000000781 -0.000000283 18 6 0.000001569 0.000001860 0.000000061 19 6 0.000001390 0.000000583 0.000000472 20 6 0.000000796 0.000000153 0.000000548 21 6 0.000000333 0.000000018 -0.000000142 22 6 -0.000000446 -0.000000126 0.000000025 23 6 -0.000001060 0.000000043 -0.000000740 24 6 -0.000000759 -0.000000164 -0.000000208 25 6 -0.000000710 -0.000000255 -0.000000288 26 6 -0.000001137 -0.000000197 -0.000000602 27 6 -0.000001290 -0.000000290 -0.000000280 28 6 -0.000000640 -0.000000298 -0.000000176 29 6 -0.000000189 -0.000000431 0.000000122 30 6 -0.000000281 -0.000000484 0.000000047 31 6 -0.000000494 -0.000001237 -0.000001043 32 1 0.000000194 0.000000348 0.000000050 33 1 0.000001242 -0.000000633 0.000000988 34 1 -0.000000066 0.000000930 -0.000000453 35 1 0.000001474 0.000001420 0.000000164 36 1 0.000000332 -0.000000632 0.000000536 37 1 -0.000001557 0.000000221 -0.000000819 38 1 -0.000001544 0.000000057 -0.000000749 39 1 -0.000001520 -0.000000128 -0.000000701 40 1 0.000000115 -0.000000745 0.000000358 41 1 0.000000119 -0.000000556 0.000000246 42 1 0.000000561 -0.000000781 0.000000615 43 1 -0.000000151 -0.000000983 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001054 RMS 0.000000108 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 39 DE= -1.36D-11 DEPred=-1.50D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00028 0.00069 0.00212 0.00304 0.00913 Eigenvalues --- 0.01180 0.01411 0.01521 0.01553 0.01789 Eigenvalues --- 0.01842 0.01873 0.01927 0.02029 0.02071 Eigenvalues --- 0.02119 0.02151 0.02165 0.02171 0.02204 Eigenvalues --- 0.02215 0.02224 0.02234 0.02245 0.02357 Eigenvalues --- 0.02427 0.02512 0.02551 0.02590 0.02617 Eigenvalues --- 0.02839 0.03562 0.04174 0.05241 0.05341 Eigenvalues --- 0.05653 0.05874 0.06196 0.06628 0.07386 Eigenvalues --- 0.07637 0.08444 0.09129 0.09852 0.12528 Eigenvalues --- 0.13009 0.14410 0.15526 0.15869 0.15946 Eigenvalues --- 0.15997 0.16002 0.16003 0.16014 0.16106 Eigenvalues --- 0.16506 0.17467 0.19239 0.19996 0.21045 Eigenvalues --- 0.21893 0.22181 0.22732 0.22894 0.23695 Eigenvalues --- 0.23972 0.24199 0.24333 0.24428 0.24988 Eigenvalues --- 0.25048 0.25473 0.25858 0.26126 0.26744 Eigenvalues --- 0.29114 0.29945 0.30392 0.31660 0.32264 Eigenvalues --- 0.33201 0.33460 0.34386 0.34962 0.35037 Eigenvalues --- 0.35278 0.35317 0.35379 0.35408 0.35437 Eigenvalues --- 0.35476 0.35532 0.35614 0.35790 0.35842 Eigenvalues --- 0.35992 0.36149 0.36616 0.40577 0.42243 Eigenvalues --- 0.42492 0.42764 0.44163 0.46042 0.46174 Eigenvalues --- 0.46944 0.47417 0.48190 0.48716 0.49661 Eigenvalues --- 0.50320 0.50587 0.51667 0.52096 0.53155 Eigenvalues --- 0.54264 0.56248 0.56572 0.58963 0.61257 Eigenvalues --- 0.65004 0.67274 1.33027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.92141275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.36089 0.48117 0.15794 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90194 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 -0.00000 0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D5 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00001 -0.00000 1.73280 D7 2.95374 0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 0.00000 0.00001 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 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2.69838 D73 2.76925 -0.00000 -0.00001 -0.00000 -0.00001 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00002 0.00000 0.00002 -0.08938 D76 3.02495 0.00000 0.00002 0.00001 0.00002 3.02497 D77 1.24999 0.00000 0.00001 0.00000 0.00002 1.25001 D78 -1.91884 0.00000 0.00001 0.00001 0.00002 -1.91883 D79 -2.68623 0.00000 0.00002 0.00000 0.00002 -2.68621 D80 0.42813 0.00000 0.00001 0.00000 0.00002 0.42815 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13890 -0.00000 -0.00002 -0.00000 -0.00003 3.13887 D86 -0.00271 -0.00000 -0.00002 -0.00000 -0.00002 -0.00273 D87 -0.00354 -0.00000 -0.00002 -0.00000 -0.00003 -0.00356 D88 3.13804 -0.00000 -0.00002 -0.00000 -0.00002 3.13802 D89 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D100 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.104419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274832 7.320910 2 9 0 -1.123056 7.876812 3.772116 3 9 0 3.835518 9.718890 3.966039 4 8 0 3.139505 5.676842 4.877741 5 1 0 3.375742 5.429608 3.957687 6 7 0 5.315257 7.409271 0.968790 7 7 0 4.492602 6.003543 2.517635 8 7 0 4.995971 7.113671 3.109383 9 7 0 2.017745 7.547256 8.472105 10 7 0 -0.450959 9.375549 15.436306 11 6 0 4.704414 6.230978 1.235746 12 6 0 5.476667 7.937739 2.169080 13 6 0 4.934624 7.259113 4.554449 14 6 0 3.531352 6.986392 5.059809 15 6 0 2.381322 8.044127 4.921556 16 6 0 1.045419 7.519576 4.568110 17 6 0 0.091976 8.346702 4.105581 18 6 0 0.284472 9.777079 4.191873 19 6 0 1.559838 10.217627 4.181933 20 6 0 2.590004 9.395361 4.385762 21 6 0 3.041201 7.614134 6.291961 22 6 0 2.292250 6.927064 7.364077 23 6 0 1.092781 5.481148 8.897041 24 6 0 1.334490 6.743299 9.357974 25 6 0 0.942932 7.293599 10.668790 26 6 0 0.245000 6.523176 11.605705 27 6 0 -0.115617 7.053171 12.831507 28 6 0 0.219787 8.374864 13.142177 29 6 0 0.916664 9.154828 12.215372 30 6 0 1.272146 8.614039 10.991695 31 6 0 -0.151426 8.928559 14.411423 32 1 0 4.408207 5.522845 0.475160 33 1 0 5.924569 8.892977 2.399446 34 1 0 0.838225 6.466242 4.697960 35 1 0 -0.579171 10.397482 4.425238 36 1 0 3.648581 8.419261 6.691401 37 1 0 0.584080 4.666021 9.389170 38 1 0 -0.022940 5.497301 11.381943 39 1 0 -0.656084 6.448227 13.550096 40 1 0 1.176440 10.179104 12.456419 41 1 0 1.811902 9.211827 10.268405 42 1 0 5.280242 8.255146 4.811203 43 1 0 5.595952 6.520716 5.014222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247914 0.000000 3 F 5.950731 5.293233 0.000000 4 O 2.845953 4.922570 4.201641 0.000000 5 H 3.744695 5.124688 4.313861 0.981546 0.000000 6 N 7.596949 7.037692 4.062938 4.797407 4.076062 7 N 5.585628 6.051320 4.041465 2.740020 1.910635 8 N 5.634113 6.201942 2.977864 2.939053 2.486127 9 N 2.562875 5.662432 5.322117 4.204313 5.168033 10 N 9.352004 11.779273 12.249849 11.749688 12.726854 11 C 6.837593 6.565162 4.513869 4.002517 3.133133 12 C 6.900883 6.791891 3.015780 4.232119 3.728769 13 C 4.671130 6.139143 2.757673 2.414653 2.476555 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603349 2.806552 3.189199 17 C 4.741180 1.344730 3.989547 4.124539 4.394819 18 C 5.671784 2.401738 3.558696 5.043171 5.339597 19 C 5.857949 3.584032 2.339673 4.857800 5.125711 20 C 5.130549 4.058247 1.353568 3.790961 4.065443 21 C 2.869430 4.874388 3.235869 2.400579 3.214484 22 C 1.743768 5.046634 4.660754 2.909082 3.875542 23 C 1.714926 6.075689 7.056618 4.514659 5.441672 24 C 2.543135 6.206947 6.646973 4.946503 5.920777 25 C 3.989145 7.223057 7.692591 6.401178 7.377800 26 C 4.705533 8.066537 9.026013 7.372919 8.336044 27 C 6.079396 9.152370 10.065488 8.703590 9.673171 28 C 6.767377 9.478888 9.953966 9.170876 10.148372 29 C 6.299370 8.779656 8.768659 8.418921 9.386890 30 C 4.984022 7.642174 7.559856 7.035239 8.002687 31 C 8.196884 10.735227 11.208319 10.596933 11.574290 32 H 7.352855 6.856088 5.488260 4.584326 3.633548 33 H 7.406262 7.251609 2.738700 4.923622 4.573790 34 H 3.017616 2.587183 4.483212 2.439542 2.839297 35 H 6.323624 2.660105 4.490082 6.026421 6.367081 36 H 3.733663 5.620053 3.025158 3.327069 4.060254 37 H 2.444614 6.691396 8.094052 5.282512 6.154466 38 H 4.431330 8.048714 9.365103 7.234496 8.165489 39 H 6.775212 9.892816 11.078172 9.497962 10.455024 40 H 7.123122 9.273907 8.908931 9.031077 9.981137 41 H 4.918675 7.252449 6.638671 6.581634 7.521698 42 H 5.266865 6.498081 2.223527 3.351841 3.512730 43 H 4.665764 6.966124 3.798174 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433197 1.453661 4.892774 12.324716 14 C 4.483032 2.890094 2.442430 3.774830 11.368315 15 C 4.963403 3.794776 3.314529 3.603536 10.970619 16 C 5.585588 4.287876 4.230781 4.023352 11.126611 17 C 6.164487 5.232350 5.153828 4.838826 11.390287 18 C 6.426785 5.894998 5.519397 5.128035 11.275610 19 C 5.684569 5.397175 4.753095 5.074065 11.463565 20 C 4.800756 4.314419 3.553017 4.521191 11.461343 21 C 5.792188 4.352712 3.768340 2.409349 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187172 7.247655 7.169171 2.303245 7.766047 24 C 9.309588 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385784 26 C 11.816795 10.045157 9.752328 3.743103 4.826376 27 C 13.051638 11.345191 10.984156 4.878498 3.505835 28 C 13.232065 11.694487 11.183000 5.072195 2.591197 29 C 12.201647 10.805741 10.184601 4.220037 3.506213 30 C 10.874596 9.433755 8.845836 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195392 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902527 4.280465 4.497731 4.099273 11.199918 35 H 7.457930 6.976284 6.602810 5.589714 11.059132 36 H 6.045342 4.895752 4.043622 2.567280 9.705364 37 H 10.040530 8.017699 8.055525 3.346329 7.734264 38 H 11.856886 9.961043 9.810065 4.102910 5.626888 39 H 13.959577 12.182854 11.891048 5.843220 3.488421 40 H 12.520679 11.278816 10.552383 4.848626 3.489105 41 H 10.099780 8.806457 8.111236 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954512 12.124140 43 H 4.151365 2.778092 2.083262 5.080778 12.382853 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719053 4.143501 2.696361 1.568594 0.000000 16 C 5.114038 5.056300 3.897941 2.589579 1.478078 17 C 5.829823 5.736915 4.983530 3.819726 2.449178 18 C 6.391354 5.868028 5.300521 4.368464 2.816441 19 C 5.870413 4.958933 4.503415 3.885668 2.438438 20 C 4.940310 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616973 2.687317 23 C 8.503034 8.397545 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302052 6.185060 5.971847 26 C 11.291936 10.882152 8.500258 7.339172 7.180183 27 C 12.584530 12.072425 9.698301 8.585112 8.353684 28 C 12.902373 12.175169 9.860206 8.844151 8.506482 29 C 11.976984 11.099681 8.855929 7.920909 7.521878 30 C 10.613105 9.796628 7.529124 6.552902 6.196908 31 C 14.298763 13.510445 11.216724 10.236580 9.861776 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195161 5.484130 4.174892 2.766663 2.218302 35 H 7.446402 6.914750 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268471 9.315108 7.001848 5.728342 5.882283 38 H 11.217464 11.003557 8.619519 7.404038 7.348701 39 H 13.432251 13.013717 10.622393 9.482048 9.285712 40 H 12.407168 11.372995 9.224502 8.393383 7.923638 41 H 9.941883 8.980695 6.798072 5.919337 5.502414 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893028 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743640 4.085126 3.663991 2.647630 22 C 3.118186 4.180236 4.713453 4.635760 3.879627 23 C 4.785089 5.671958 6.422383 6.699599 6.157466 24 C 4.860963 5.630486 6.082349 6.238040 5.773443 25 C 6.105723 6.701408 6.967905 7.142116 6.826909 26 C 7.152708 7.720138 8.096565 8.395842 8.116408 27 C 8.357587 8.823724 9.067692 9.361413 9.172614 28 C 8.656085 9.037544 9.059710 9.245404 9.128754 29 C 7.821205 8.191575 8.072386 8.128921 8.010039 30 C 6.520099 6.991626 6.968913 7.001937 6.781266 31 C 10.015412 10.325124 10.263976 10.451440 10.404193 32 H 5.661053 6.307454 6.994115 6.625281 5.796124 33 H 5.513206 6.101512 5.983737 4.897227 3.913715 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405513 3.727519 2.718332 37 H 5.621229 6.458010 7.295518 7.673835 7.171086 38 H 7.187441 7.815225 8.373059 8.753674 8.424304 39 H 9.204291 9.662436 9.977087 10.338335 10.159119 40 H 8.325603 8.618019 8.322257 8.283453 8.230913 41 H 5.995379 6.456546 6.291010 6.174165 5.936718 42 H 4.305099 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342090 9.051070 9.478482 10.911177 33 H 5.010082 6.458026 8.786666 8.608777 9.785538 34 H 2.951542 3.071600 4.320590 4.694547 6.028789 35 H 4.933435 5.378256 6.852940 6.430167 7.136724 36 H 1.084755 2.125742 4.475430 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894656 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351745 43 H 3.058583 4.074479 6.036186 6.089153 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642954 12.775553 11.401223 33 H 11.073783 12.194123 12.174533 11.022707 9.774947 34 H 6.933405 8.210292 8.679292 7.984118 6.664265 35 H 8.200525 9.058955 8.984116 8.029191 7.051695 36 H 6.271355 7.330504 7.305554 6.206343 4.917104 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740909 9.748213 8.641294 7.375101 43 H 8.490015 9.696158 9.919913 8.982809 7.668604 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069448 5.609528 6.086304 0.000000 35 H 10.102702 8.014933 6.976102 4.187844 0.000000 36 H 8.619640 6.899849 4.881127 3.960580 5.188713 37 H 6.628215 9.737436 9.759314 5.031187 7.670946 38 H 4.579060 11.772580 11.295518 6.808531 8.527421 39 H 2.673689 14.051952 13.176449 8.977395 9.943117 40 H 2.673786 13.254269 11.195604 8.607754 8.223730 41 H 4.593419 10.782256 8.884605 6.286187 6.423832 42 H 11.050825 5.198768 2.576540 4.790043 6.250703 43 H 11.275525 4.796829 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634690 2.242911 0.000000 39 H 8.334076 4.693355 2.450718 0.000000 40 H 6.514903 6.336639 4.950988 4.298106 0.000000 41 H 4.098355 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882796 10.717890 8.887752 43 H 3.195255 6.906441 8.553783 10.580849 9.396925 41 42 43 41 H 0.000000 42 H 6.536488 0.000000 43 H 7.011958 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814659457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000035 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1920 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000244 -0.000000549 2 9 0.000000561 0.000001895 -0.000000540 3 9 0.000001346 -0.000000064 0.000000709 4 8 -0.000000545 -0.000000017 -0.000000044 5 1 -0.000000330 0.000000078 -0.000000321 6 7 0.000000799 -0.000000179 0.000000620 7 7 0.000000195 -0.000000123 0.000000058 8 7 0.000000473 -0.000000298 0.000000425 9 7 -0.000000151 -0.000000313 -0.000000088 10 7 -0.000000656 -0.000000632 0.000000018 11 6 0.000000378 0.000000105 -0.000000083 12 6 0.000000875 -0.000000292 0.000000646 13 6 0.000000314 -0.000000642 0.000000365 14 6 0.000000136 -0.000000058 0.000000087 15 6 0.000000366 0.000000182 0.000000046 16 6 0.000000313 0.000000814 -0.000000177 17 6 0.000000902 0.000001456 -0.000000079 18 6 0.000001255 0.000001188 0.000000055 19 6 0.000001450 0.000000737 0.000000460 20 6 0.000001169 0.000000401 0.000000446 21 6 0.000000105 -0.000000255 0.000000262 22 6 -0.000000391 -0.000000088 -0.000000153 23 6 -0.000001251 -0.000000050 -0.000000509 24 6 -0.000000715 -0.000000154 -0.000000368 25 6 -0.000000738 -0.000000295 -0.000000256 26 6 -0.000001256 -0.000000179 -0.000000372 27 6 -0.000001060 -0.000000160 -0.000000498 28 6 -0.000000685 -0.000000361 -0.000000052 29 6 -0.000000354 -0.000000699 0.000000167 30 6 -0.000000242 -0.000000251 0.000000143 31 6 -0.000000620 -0.000000664 -0.000000476 32 1 0.000000237 0.000000354 -0.000000039 33 1 0.000001229 -0.000000611 0.000000830 34 1 -0.000000064 0.000000997 -0.000000426 35 1 0.000001485 0.000001592 0.000000045 36 1 0.000000378 -0.000000545 0.000000366 37 1 -0.000001562 0.000000123 -0.000000804 38 1 -0.000001526 -0.000000039 -0.000000768 39 1 -0.000001480 -0.000000214 -0.000000685 40 1 0.000000115 -0.000000685 0.000000310 41 1 0.000000055 -0.000000505 0.000000244 42 1 0.000000617 -0.000000832 0.000000635 43 1 -0.000000157 -0.000000962 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000653 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 0.000000066 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 40 DE= -1.77D-11 DEPred=-2.10D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00174 0.00189 0.00344 0.00626 Eigenvalues --- 0.01104 0.01398 0.01528 0.01642 0.01807 Eigenvalues --- 0.01842 0.01913 0.01928 0.02039 0.02084 Eigenvalues --- 0.02118 0.02128 0.02164 0.02171 0.02204 Eigenvalues --- 0.02215 0.02234 0.02242 0.02250 0.02367 Eigenvalues --- 0.02444 0.02532 0.02587 0.02602 0.02729 Eigenvalues --- 0.02977 0.03597 0.04051 0.05221 0.05276 Eigenvalues --- 0.05535 0.05871 0.06154 0.06573 0.07015 Eigenvalues --- 0.07498 0.08551 0.09110 0.09960 0.12188 Eigenvalues --- 0.12858 0.14095 0.15764 0.15855 0.15895 Eigenvalues --- 0.15992 0.16000 0.16008 0.16015 0.16068 Eigenvalues --- 0.16616 0.17611 0.19210 0.19411 0.20943 Eigenvalues --- 0.22015 0.22279 0.22837 0.22908 0.23244 Eigenvalues --- 0.23960 0.24104 0.24244 0.24458 0.24658 Eigenvalues --- 0.24998 0.25160 0.25869 0.26025 0.26742 Eigenvalues --- 0.29102 0.29784 0.30311 0.31639 0.32220 Eigenvalues --- 0.33175 0.33438 0.34363 0.34840 0.35012 Eigenvalues --- 0.35262 0.35287 0.35328 0.35388 0.35435 Eigenvalues --- 0.35478 0.35536 0.35624 0.35789 0.35866 Eigenvalues --- 0.35993 0.36152 0.36654 0.40799 0.42481 Eigenvalues --- 0.42711 0.43312 0.44588 0.45379 0.46048 Eigenvalues --- 0.46920 0.47339 0.48239 0.48605 0.49420 Eigenvalues --- 0.49882 0.50583 0.51635 0.52245 0.53270 Eigenvalues --- 0.54096 0.56284 0.56671 0.58824 0.61301 Eigenvalues --- 0.64991 0.67393 1.35815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.18432033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34839 0.65161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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-0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 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2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81330 0.00000 0.00000 0.00000 0.00001 -0.81329 D6 1.73280 -0.00000 0.00000 0.00000 0.00001 1.73280 D7 2.95374 0.00000 0.00000 0.00000 0.00001 2.95374 D8 -0.00818 0.00000 -0.00000 0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 -0.00000 -0.00000 0.00000 -0.00000 3.12641 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00001 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03781 -0.00000 -0.00000 0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 -0.00000 0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 -0.00000 0.00000 -0.00000 -0.07579 D43 0.10077 0.00000 0.00000 -0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 0.00000 -0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 0.00000 0.00000 -0.00001 -0.00000 0.30502 D49 -0.25557 0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00001 -0.00000 2.32410 D52 -0.80303 0.00000 0.00000 -0.00001 -0.00000 -0.80303 D53 0.02728 -0.00000 -0.00001 0.00001 0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 0.00001 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00001 0.00001 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00001 0.00000 0.48890 D57 1.18737 -0.00000 -0.00001 0.00001 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00001 0.00001 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 0.00001 -0.00001 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00001 0.00001 -0.00001 -0.08939 D76 3.02497 -0.00000 -0.00001 0.00000 -0.00001 3.02496 D77 1.25001 -0.00000 -0.00001 0.00001 -0.00001 1.25000 D78 -1.91883 -0.00000 -0.00001 0.00000 -0.00001 -1.91883 D79 -2.68621 0.00000 -0.00001 0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 -0.00001 0.00000 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13887 0.00000 0.00002 0.00000 0.00002 3.13889 D86 -0.00273 0.00000 0.00002 0.00000 0.00002 -0.00271 D87 -0.00356 0.00000 0.00002 0.00000 0.00002 -0.00355 D88 3.13802 0.00000 0.00002 -0.00000 0.00002 3.13803 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-1.773604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736356 5.274841 7.320902 2 9 0 -1.123054 7.876818 3.772092 3 9 0 3.835520 9.718892 3.966038 4 8 0 3.139498 5.676845 4.877742 5 1 0 3.375744 5.429607 3.957691 6 7 0 5.315265 7.409263 0.968798 7 7 0 4.492617 6.003533 2.517645 8 7 0 4.995975 7.113667 3.109391 9 7 0 2.017736 7.547260 8.472104 10 7 0 -0.450932 9.375537 15.436322 11 6 0 4.704430 6.230966 1.235755 12 6 0 5.476668 7.937736 2.169087 13 6 0 4.934621 7.259113 4.554456 14 6 0 3.531347 6.986394 5.059809 15 6 0 2.381318 8.044131 4.921550 16 6 0 1.045416 7.519581 4.568098 17 6 0 0.091976 8.346708 4.105564 18 6 0 0.284473 9.777084 4.191856 19 6 0 1.559839 10.217631 4.181924 20 6 0 2.590003 9.395365 4.385757 21 6 0 3.041191 7.614138 6.291959 22 6 0 2.292236 6.927070 7.364073 23 6 0 1.092762 5.481154 8.897035 24 6 0 1.334479 6.743302 9.357971 25 6 0 0.942928 7.293599 10.668791 26 6 0 0.245013 6.523170 11.605713 27 6 0 -0.115596 7.053161 12.831519 28 6 0 0.219798 8.374858 13.142185 29 6 0 0.916658 9.154829 12.215373 30 6 0 1.272133 8.614043 10.991692 31 6 0 -0.151406 8.928549 14.411435 32 1 0 4.408230 5.522829 0.475171 33 1 0 5.924561 8.892979 2.399451 34 1 0 0.838221 6.466247 4.697945 35 1 0 -0.579171 10.397488 4.425217 36 1 0 3.648570 8.419266 6.691401 37 1 0 0.584058 4.666028 9.389162 38 1 0 -0.022918 5.497292 11.381955 39 1 0 -0.656049 6.448212 13.550114 40 1 0 1.176426 10.179107 12.456417 41 1 0 1.811876 9.211836 10.268397 42 1 0 5.280238 8.255148 4.811209 43 1 0 5.595946 6.520718 5.014234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124693 4.313864 0.981547 0.000000 6 N 7.596945 7.037685 4.062939 4.797403 4.076059 7 N 5.585629 6.051330 4.041473 2.740021 1.910636 8 N 5.634113 6.201943 2.977868 2.939053 2.486125 9 N 2.562875 5.662445 5.322119 4.204312 5.168033 10 N 9.352004 11.779311 12.249856 11.749686 12.726853 11 C 6.837591 6.565166 4.513875 4.002516 3.133132 12 C 6.900880 6.791883 3.015778 4.232116 3.728766 13 C 4.671130 6.139143 2.757674 2.414654 2.476554 14 C 3.356180 4.910653 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958655 16 C 3.618589 2.337415 3.603349 2.806552 3.189203 17 C 4.741176 1.344730 3.989546 4.124538 4.394823 18 C 5.671780 2.401738 3.558695 5.043171 5.339602 19 C 5.857945 3.584032 2.339673 4.857800 5.125715 20 C 5.130546 4.058246 1.353567 3.790961 4.065447 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046638 4.660755 2.909081 3.875541 23 C 1.714927 6.075696 7.056619 4.514658 5.441671 24 C 2.543135 6.206962 6.646975 4.946501 5.920776 25 C 3.989144 7.223079 7.692596 6.401176 7.377799 26 C 4.705533 8.066573 9.026019 7.372917 8.336043 27 C 6.079395 9.152409 10.065495 8.703588 9.673170 28 C 6.767377 9.478921 9.953972 9.170874 10.148371 29 C 6.299370 8.779677 8.768663 8.418920 9.386890 30 C 4.984022 7.642189 7.559859 7.035238 8.002686 31 C 8.196883 10.735262 11.208325 10.596930 11.574289 32 H 7.352853 6.856097 5.488269 4.584325 3.633547 33 H 7.406258 7.251593 2.738690 4.923619 4.573786 34 H 3.017614 2.587183 4.483211 2.439541 2.839299 35 H 6.323621 2.660105 4.490082 6.026422 6.367085 36 H 3.733663 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691403 8.094053 5.282511 6.154465 38 H 4.431329 8.048755 9.365109 7.234494 8.165487 39 H 6.775211 9.892862 11.078179 9.497959 10.455023 40 H 7.123122 9.273923 8.908935 9.031076 9.981137 41 H 4.918675 7.252452 6.638673 6.581634 7.521699 42 H 5.266867 6.498080 2.223527 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600940 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149520 0.000000 10 N 15.697914 14.237321 13.665214 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200326 14.602165 13 C 3.608930 2.433197 1.453661 4.892771 12.324708 14 C 4.483029 2.890096 2.442431 3.774830 11.368314 15 C 4.963401 3.794783 3.314531 3.603540 10.970629 16 C 5.585583 4.287884 4.230781 4.023361 11.126631 17 C 6.164483 5.232360 5.153830 4.838836 11.390317 18 C 6.426783 5.895011 5.519400 5.128044 11.275641 19 C 5.684569 5.397187 4.753099 5.074071 11.463586 20 C 4.800756 4.314430 3.553021 4.521195 11.461355 21 C 5.792186 4.352716 3.768341 2.409349 9.945694 22 C 7.090187 5.402079 5.044536 1.299122 8.870241 23 C 9.187169 7.247656 7.169170 2.303245 7.766047 24 C 9.309585 7.570413 7.251791 1.377661 6.860226 25 C 10.640515 8.983638 8.579283 2.458656 5.385783 26 C 11.816792 10.045156 9.752324 3.743103 4.826375 27 C 13.051636 11.345190 10.984152 4.878498 3.505835 28 C 13.232063 11.694487 11.182997 5.072195 2.591197 29 C 12.201647 10.805743 10.184600 4.220038 3.506212 30 C 10.874595 9.433757 8.845836 2.835891 4.827376 31 C 14.590998 13.099043 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195396 33 H 2.149284 3.226969 2.128905 7.345158 14.520323 34 H 5.902520 4.280470 4.497730 4.099282 11.199938 35 H 7.457928 6.976296 6.602813 5.589724 11.059171 36 H 6.045341 4.895755 4.043622 2.567278 9.705360 37 H 10.040526 8.017699 8.055524 3.346330 7.734263 38 H 11.856882 9.961041 9.810060 4.102910 5.626888 39 H 13.959575 12.182852 11.891043 5.843220 3.488421 40 H 12.520679 11.278818 10.552382 4.848626 3.489105 41 H 10.099779 8.806460 8.111237 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954510 12.124133 43 H 4.151367 2.778089 2.083262 5.080771 12.382836 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719057 4.143496 2.696361 1.568594 0.000000 16 C 5.114041 5.056293 3.897941 2.589579 1.478078 17 C 5.829828 5.736908 4.983530 3.819726 2.449178 18 C 6.391362 5.868022 5.300522 4.368464 2.816441 19 C 5.870422 4.958929 4.503416 3.885667 2.438437 20 C 4.940317 3.920605 3.176359 2.672753 1.468488 21 C 5.499520 4.799410 2.594231 1.467143 1.580615 22 C 6.622652 6.176563 3.871227 2.616972 2.687318 23 C 8.503033 8.397542 6.064570 4.789232 4.902418 24 C 8.808487 8.382390 6.025018 4.833168 4.740238 25 C 10.210791 9.654775 7.302047 6.185059 5.971854 26 C 11.291936 10.882147 8.500251 7.339171 7.180192 27 C 12.584530 12.072421 9.698292 8.585110 8.353694 28 C 12.902375 12.175165 9.860199 8.844150 8.506491 29 C 11.976986 11.099679 8.855925 7.920909 7.521884 30 C 10.613107 9.796626 7.529121 6.552902 6.196912 31 C 14.298764 13.510441 11.216716 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891816 5.498693 33 H 3.151066 1.079891 2.879851 4.054633 4.431263 34 H 5.195160 5.484122 4.174891 2.766663 2.218302 35 H 7.446410 6.914745 6.345707 5.379092 3.814333 36 H 5.972232 4.901544 2.750711 2.174615 2.208851 37 H 9.268470 9.315105 7.001847 5.728342 5.882284 38 H 11.217463 11.003552 8.619510 7.404036 7.348712 39 H 13.432251 13.013711 10.622383 9.482046 9.285724 40 H 12.407171 11.372994 9.224499 8.393383 7.923643 41 H 9.941885 8.980694 6.798072 5.919338 5.502415 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893027 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663990 2.647629 22 C 3.118189 4.180238 4.713454 4.635759 3.879627 23 C 4.785093 5.671963 6.422387 6.699600 6.157467 24 C 4.860972 5.630498 6.082359 6.238045 5.773447 25 C 6.105737 6.701425 6.967922 7.142127 6.826916 26 C 7.152727 7.720165 8.096592 8.395860 8.116419 27 C 8.357608 8.823754 9.067722 9.361434 9.172626 28 C 8.656103 9.037569 9.059736 9.245421 9.128764 29 C 7.821217 8.191591 8.072403 8.128932 8.010046 30 C 6.520108 6.991638 6.968925 7.001944 6.781271 31 C 10.015431 10.325152 10.264005 10.451459 10.404204 32 H 5.661059 6.307464 6.994127 6.625294 5.796134 33 H 5.513194 6.101498 5.983724 4.897214 3.913704 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405513 3.727518 2.718331 37 H 5.621233 6.458014 7.295521 7.673836 7.171087 38 H 7.187463 7.815256 8.373090 8.753694 8.424317 39 H 9.204316 9.662471 9.977122 10.338359 10.159134 40 H 8.325612 8.618032 8.322270 8.283461 8.230918 41 H 5.995381 6.456548 6.291011 6.174164 5.936718 42 H 4.305099 5.236829 5.259045 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342091 9.051070 9.478483 10.911179 33 H 5.010077 6.458022 8.786662 8.608772 9.785533 34 H 2.951543 3.071604 4.320596 4.694558 6.028803 35 H 4.933435 5.378258 6.852945 6.430179 7.136744 36 H 1.084755 2.125742 4.475430 3.908256 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207071 7.351741 43 H 3.058582 4.074477 6.036183 6.089146 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247123 13.642957 12.775557 11.401225 33 H 11.073777 12.194116 12.174527 11.022703 9.774943 34 H 6.933426 8.210314 8.679310 7.984131 6.664275 35 H 8.200558 9.058992 8.984148 8.029212 7.051709 36 H 6.271352 7.330501 7.305551 6.206341 4.917103 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740901 9.748207 8.641290 7.375099 43 H 8.489999 9.696141 9.919899 8.982799 7.668597 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461293 4.166536 0.000000 34 H 10.069468 5.609530 6.086292 0.000000 35 H 10.102738 8.014945 6.976089 4.187844 0.000000 36 H 8.619636 6.899851 4.881124 3.960582 5.188714 37 H 6.628214 9.737434 9.759310 5.031192 7.670950 38 H 4.579060 11.772581 11.295511 6.808555 8.527458 39 H 2.673688 14.051954 13.176441 8.977420 9.943160 40 H 2.673786 13.254273 11.195601 8.607764 8.223745 41 H 4.593418 10.782259 8.884603 6.286191 6.423833 42 H 11.050817 5.198769 2.576540 4.790042 6.250703 43 H 11.275509 4.796827 3.545800 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634686 2.242910 0.000000 39 H 8.334072 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098356 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882788 10.717881 8.887750 43 H 3.195253 6.906438 8.553765 10.580829 9.396917 41 42 43 41 H 0.000000 42 H 6.536489 0.000000 43 H 7.011956 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4810263686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000028 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1155 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1155 226. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000085 -0.000000515 2 9 0.000000676 0.000001912 -0.000000448 3 9 0.000001238 -0.000000085 0.000000717 4 8 -0.000000421 -0.000000038 -0.000000216 5 1 -0.000000392 0.000000116 -0.000000215 6 7 0.000000888 -0.000000103 0.000000448 7 7 0.000000089 -0.000000036 0.000000053 8 7 0.000000385 -0.000000425 0.000000336 9 7 -0.000000289 -0.000000224 0.000000027 10 7 -0.000000649 -0.000000709 -0.000000239 11 6 0.000000365 0.000000120 0.000000182 12 6 0.000000951 -0.000000384 0.000000639 13 6 0.000000248 -0.000000652 0.000000403 14 6 0.000000116 -0.000000068 0.000000101 15 6 0.000000506 0.000000294 0.000000106 16 6 0.000000421 0.000000877 -0.000000178 17 6 0.000000577 0.000001445 -0.000000257 18 6 0.000001290 0.000001187 0.000000163 19 6 0.000001548 0.000000799 0.000000400 20 6 0.000001166 0.000000337 0.000000379 21 6 0.000000071 -0.000000272 0.000000159 22 6 -0.000000271 -0.000000181 -0.000000134 23 6 -0.000001110 0.000000051 -0.000000572 24 6 -0.000000754 -0.000000168 -0.000000307 25 6 -0.000000716 -0.000000244 -0.000000248 26 6 -0.000001163 -0.000000142 -0.000000525 27 6 -0.000001175 -0.000000250 -0.000000499 28 6 -0.000000724 -0.000000470 -0.000000149 29 6 -0.000000229 -0.000000547 0.000000114 30 6 -0.000000255 -0.000000476 0.000000038 31 6 -0.000000706 -0.000000445 0.000000063 32 1 0.000000217 0.000000370 -0.000000055 33 1 0.000001249 -0.000000591 0.000000853 34 1 -0.000000099 0.000000913 -0.000000416 35 1 0.000001506 0.000001571 0.000000105 36 1 0.000000354 -0.000000514 0.000000385 37 1 -0.000001559 0.000000142 -0.000000841 38 1 -0.000001556 -0.000000011 -0.000000766 39 1 -0.000001540 -0.000000176 -0.000000681 40 1 0.000000132 -0.000000688 0.000000351 41 1 0.000000110 -0.000000517 0.000000264 42 1 0.000000611 -0.000000817 0.000000635 43 1 -0.000000111 -0.000000989 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000653 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 0.000000030 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 41 DE= 9.55D-12 DEPred=-1.77D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00044 0.00162 0.00193 0.00339 0.00726 Eigenvalues --- 0.01208 0.01323 0.01528 0.01579 0.01799 Eigenvalues --- 0.01847 0.01876 0.01921 0.02021 0.02048 Eigenvalues --- 0.02098 0.02119 0.02165 0.02171 0.02205 Eigenvalues --- 0.02216 0.02232 0.02237 0.02243 0.02389 Eigenvalues --- 0.02421 0.02518 0.02557 0.02595 0.02616 Eigenvalues --- 0.02831 0.03604 0.03974 0.04707 0.05282 Eigenvalues --- 0.05550 0.05811 0.06189 0.06575 0.07159 Eigenvalues --- 0.07449 0.07972 0.09140 0.10211 0.12388 Eigenvalues --- 0.12952 0.14279 0.15768 0.15868 0.15900 Eigenvalues --- 0.15955 0.16001 0.16006 0.16013 0.16057 Eigenvalues --- 0.16534 0.17825 0.19078 0.19869 0.21063 Eigenvalues --- 0.21993 0.22128 0.22899 0.22922 0.23519 Eigenvalues --- 0.23971 0.24138 0.24237 0.24424 0.24665 Eigenvalues --- 0.24990 0.25143 0.25859 0.26188 0.26852 Eigenvalues --- 0.28955 0.29814 0.30555 0.31530 0.32185 Eigenvalues --- 0.33072 0.33658 0.34263 0.34699 0.35008 Eigenvalues --- 0.35240 0.35325 0.35340 0.35362 0.35454 Eigenvalues --- 0.35477 0.35536 0.35621 0.35799 0.35844 Eigenvalues --- 0.35993 0.36136 0.36634 0.40239 0.40689 Eigenvalues --- 0.42359 0.42774 0.44456 0.46047 0.46324 Eigenvalues --- 0.46911 0.47936 0.48296 0.48643 0.49498 Eigenvalues --- 0.50129 0.50832 0.51668 0.52243 0.53412 Eigenvalues --- 0.54145 0.56288 0.56618 0.58987 0.61089 Eigenvalues --- 0.65020 0.67359 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.55235927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73327 0.26673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.561916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736351 5.274844 7.320902 2 9 0 -1.123051 7.876806 3.772077 3 9 0 3.835519 9.718894 3.966048 4 8 0 3.139501 5.676845 4.877746 5 1 0 3.375746 5.429608 3.957694 6 7 0 5.315262 7.409269 0.968800 7 7 0 4.492617 6.003536 2.517646 8 7 0 4.995975 7.113670 3.109393 9 7 0 2.017737 7.547261 8.472106 10 7 0 -0.450925 9.375534 15.436327 11 6 0 4.704428 6.230971 1.235757 12 6 0 5.476666 7.937740 2.169089 13 6 0 4.934621 7.259116 4.554458 14 6 0 3.531347 6.986396 5.059812 15 6 0 2.381316 8.044130 4.921549 16 6 0 1.045417 7.519576 4.568094 17 6 0 0.091977 8.346699 4.105552 18 6 0 0.284470 9.777076 4.191840 19 6 0 1.559836 10.217627 4.181913 20 6 0 2.590000 9.395363 4.385756 21 6 0 3.041188 7.614140 6.291959 22 6 0 2.292235 6.927072 7.364074 23 6 0 1.092758 5.481156 8.897035 24 6 0 1.334479 6.743304 9.357973 25 6 0 0.942929 7.293600 10.668793 26 6 0 0.245004 6.523174 11.605711 27 6 0 -0.115603 7.053165 12.831517 28 6 0 0.219803 8.374857 13.142189 29 6 0 0.916672 9.154824 12.215381 30 6 0 1.272145 8.614039 10.991700 31 6 0 -0.151400 8.928548 14.411440 32 1 0 4.408228 5.522834 0.475172 33 1 0 5.924558 8.892983 2.399453 34 1 0 0.838223 6.466242 4.697945 35 1 0 -0.579177 10.397479 4.425192 36 1 0 3.648565 8.419270 6.691400 37 1 0 0.584054 4.666031 9.389161 38 1 0 -0.022936 5.497300 11.381948 39 1 0 -0.656064 6.448218 13.550109 40 1 0 1.176449 10.179100 12.456430 41 1 0 1.811895 9.211830 10.268408 42 1 0 5.280238 8.255150 4.811212 43 1 0 5.595947 6.520720 5.014236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950725 5.293234 0.000000 4 O 2.845952 4.922568 4.201642 0.000000 5 H 3.744693 5.124685 4.313866 0.981547 0.000000 6 N 7.596944 7.037671 4.062942 4.797404 4.076060 7 N 5.585629 6.051318 4.041476 2.740022 1.910637 8 N 5.634113 6.201935 2.977869 2.939053 2.486126 9 N 2.562875 5.662457 5.322112 4.204311 5.168032 10 N 9.352004 11.779333 12.249849 11.749684 12.726852 11 C 6.837591 6.565150 4.513879 4.002517 3.133133 12 C 6.900880 6.791873 3.015780 4.232116 3.728767 13 C 4.671132 6.139141 2.757673 2.414653 2.476554 14 C 3.356181 4.910653 2.958950 1.378990 1.913756 15 C 3.720459 3.691866 2.415062 2.486121 2.958653 16 C 3.618585 2.337415 3.603350 2.806551 3.189198 17 C 4.741174 1.344730 3.989548 4.124537 4.394817 18 C 5.671779 2.401738 3.558696 5.043169 5.339596 19 C 5.857944 3.584033 2.339673 4.857800 5.125713 20 C 5.130544 4.058247 1.353567 3.790960 4.065446 21 C 2.869430 4.874391 3.235864 2.400578 3.214483 22 C 1.743768 5.046643 4.660749 2.909080 3.875540 23 C 1.714927 6.075701 7.056613 4.514657 5.441670 24 C 2.543135 6.206973 6.646969 4.946500 5.920775 25 C 3.989144 7.223095 7.692589 6.401175 7.377798 26 C 4.705532 8.066581 9.026011 7.372916 8.336042 27 C 6.079395 9.152421 10.065487 8.703587 9.673168 28 C 6.767377 9.478941 9.953965 9.170873 10.148370 29 C 6.299370 8.779704 8.768657 8.418919 9.386889 30 C 4.984022 7.642214 7.559853 7.035237 8.002685 31 C 8.196883 10.735284 11.208318 10.596929 11.574288 32 H 7.352852 6.856078 5.488272 4.584326 3.633548 33 H 7.406259 7.251586 2.738692 4.923619 4.573787 34 H 3.017609 2.587183 4.483213 2.439540 2.839296 35 H 6.323622 2.660104 4.490082 6.026421 6.367080 36 H 3.733665 5.620056 3.025148 3.327068 4.060253 37 H 2.444614 6.691406 8.094048 5.282511 6.154464 38 H 4.431329 8.048754 9.365101 7.234493 8.165486 39 H 6.775211 9.892869 11.078171 9.497958 10.455022 40 H 7.123122 9.273955 8.908929 9.031074 9.981136 41 H 4.918675 7.252483 6.638668 6.581632 7.521698 42 H 5.266868 6.498081 2.223525 3.351841 3.512730 43 H 4.665768 6.966122 3.798173 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630513 6.149519 0.000000 10 N 15.697912 14.237320 13.665213 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200325 14.602164 13 C 3.608930 2.433197 1.453661 4.892770 12.324707 14 C 4.483029 2.890096 2.442430 3.774829 11.368313 15 C 4.963397 3.794781 3.314529 3.603543 10.970633 16 C 5.585576 4.287878 4.230777 4.023367 11.126640 17 C 6.164470 5.232350 5.153823 4.838847 11.390334 18 C 6.426769 5.895000 5.519393 5.128057 11.275661 19 C 5.684558 5.397180 4.753094 5.074079 11.463599 20 C 4.800751 4.314426 3.553018 4.521197 11.461359 21 C 5.792185 4.352715 3.768340 2.409349 9.945694 22 C 7.090185 5.402079 5.044535 1.299122 8.870241 23 C 9.187168 7.247656 7.169170 2.303245 7.766047 24 C 9.309584 7.570413 7.251791 1.377661 6.860226 25 C 10.640513 8.983637 8.579282 2.458656 5.385783 26 C 11.816791 10.045156 9.752324 3.743103 4.826375 27 C 13.051634 11.345190 10.984152 4.878498 3.505835 28 C 13.232062 11.694486 11.182996 5.072195 2.591197 29 C 12.201645 10.805742 10.184598 4.220038 3.506212 30 C 10.874593 9.433756 8.845834 2.835891 4.827376 31 C 14.590996 13.099042 12.550917 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149283 3.226969 2.128905 7.345157 14.520321 34 H 5.902516 4.280466 4.497728 4.099286 11.199944 35 H 7.457912 6.976285 6.602806 5.589742 11.059201 36 H 6.045339 4.895755 4.043622 2.567277 9.705360 37 H 10.040526 8.017699 8.055524 3.346330 7.734263 38 H 11.856881 9.961041 9.810061 4.102910 5.626888 39 H 13.959573 12.182852 11.891044 5.843220 3.488421 40 H 12.520677 11.278817 10.552380 4.848626 3.489105 41 H 10.099777 8.806459 8.111235 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954509 12.124131 43 H 4.151367 2.778088 2.083262 5.080771 12.382835 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719053 4.143494 2.696362 1.568594 0.000000 16 C 5.114033 5.056288 3.897940 2.589578 1.478078 17 C 5.829814 5.736899 4.983528 3.819725 2.449178 18 C 6.391347 5.868012 5.300521 4.368464 2.816441 19 C 5.870411 4.958921 4.503416 3.885668 2.438439 20 C 4.940312 3.920601 3.176360 2.672753 1.468488 21 C 5.499519 4.799409 2.594232 1.467142 1.580616 22 C 6.622651 6.176562 3.871227 2.616972 2.687318 23 C 8.503032 8.397541 6.064571 4.789232 4.902418 24 C 8.808486 8.382389 6.025018 4.833168 4.740239 25 C 10.210790 9.654773 7.302046 6.185059 5.971856 26 C 11.291935 10.882147 8.500252 7.339171 7.180192 27 C 12.584529 12.072420 9.698293 8.585110 8.353695 28 C 12.902373 12.175163 9.860198 8.844149 8.506494 29 C 11.976985 11.099677 8.855923 7.920908 7.521889 30 C 10.613105 9.796624 7.529119 6.552901 6.196918 31 C 14.298763 13.510439 11.216715 10.236578 9.861788 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879852 4.054632 4.431262 34 H 5.195155 5.484120 4.174891 2.766663 2.218302 35 H 7.446393 6.914734 6.345708 5.379093 3.814334 36 H 5.972231 4.901543 2.750713 2.174615 2.208851 37 H 9.268469 9.315104 7.001848 5.728342 5.882283 38 H 11.217462 11.003551 8.619512 7.404036 7.348709 39 H 13.432250 13.013711 10.622384 9.482046 9.285723 40 H 12.407169 11.372991 9.224495 8.393382 7.923650 41 H 9.941884 8.980691 6.798068 5.919337 5.502423 42 H 4.148824 2.668360 1.085107 2.174893 2.908686 43 H 3.893027 3.180729 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085130 3.663993 2.647629 22 C 3.118191 4.180244 4.713461 4.635764 3.879627 23 C 4.785094 5.671967 6.422392 6.699604 6.157466 24 C 4.860976 5.630507 6.082370 6.238053 5.773447 25 C 6.105743 6.701437 6.967937 7.142137 6.826918 26 C 7.152729 7.720171 8.096600 8.395865 8.116418 27 C 8.357612 8.823763 9.067733 9.361441 9.172626 28 C 8.656110 9.037585 9.059755 9.245433 9.128767 29 C 7.821229 8.191613 8.072428 8.128949 8.010051 30 C 6.520120 6.991659 6.968949 7.001961 6.781276 31 C 10.015440 10.325168 10.264025 10.451472 10.404207 32 H 5.661050 6.307448 6.994110 6.625282 5.796128 33 H 5.513191 6.101492 5.983716 4.897208 3.913702 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397862 4.405516 3.727519 2.718329 37 H 5.621233 6.458017 7.295525 7.673839 7.171086 38 H 7.187460 7.815256 8.373091 8.753694 8.424313 39 H 9.204316 9.662476 9.977129 10.338363 10.159132 40 H 8.325627 8.618058 8.322301 8.283483 8.230926 41 H 5.995397 6.456575 6.291042 6.174186 5.936727 42 H 4.305100 5.236831 5.259048 4.253085 2.952708 43 H 4.680179 5.869718 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010077 6.458021 8.786661 8.608771 9.785532 34 H 2.951543 3.071605 4.320595 4.694560 6.028807 35 H 4.933441 5.378267 6.852954 6.430195 7.136766 36 H 1.084755 2.125742 4.475431 3.908256 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148380 6.474872 6.207071 7.351740 43 H 3.058584 4.074478 6.036185 6.089146 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925687 13.247122 13.642957 12.775556 11.401225 33 H 11.073776 12.194115 12.174525 11.022701 9.774941 34 H 6.933425 8.210315 8.679315 7.984139 6.664283 35 H 8.200572 9.059009 8.984175 8.029247 7.051743 36 H 6.271352 7.330501 7.305550 6.206339 4.917101 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740902 9.748206 8.641287 7.375096 43 H 8.490002 9.696143 9.919898 8.982795 7.668593 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461291 4.166536 0.000000 34 H 10.069473 5.609524 6.086291 0.000000 35 H 10.102767 8.014926 6.976080 4.187844 0.000000 36 H 8.619635 6.899850 4.881123 3.960581 5.188720 37 H 6.628214 9.737434 9.759310 5.031190 7.670958 38 H 4.579060 11.772580 11.295511 6.808550 8.527463 39 H 2.673689 14.051953 13.176441 8.977418 9.943173 40 H 2.673785 13.254272 11.195598 8.607775 8.223788 41 H 4.593418 10.782259 8.884599 6.286203 6.423874 42 H 11.050816 5.198769 2.576541 4.790044 6.250707 43 H 11.275508 4.796827 3.545801 4.768537 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634687 2.242910 0.000000 39 H 8.334072 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476198 8.882791 10.717882 8.887745 43 H 3.195257 6.906440 8.553771 10.580833 9.396912 41 42 43 41 H 0.000000 42 H 6.536484 0.000000 43 H 7.011950 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4810272086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1922. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 -0.000000000 -0.000000531 2 9 0.000000590 0.000001908 -0.000000460 3 9 0.000001332 -0.000000087 0.000000623 4 8 -0.000000364 0.000000012 -0.000000279 5 1 -0.000000386 0.000000092 -0.000000208 6 7 0.000000913 -0.000000055 0.000000470 7 7 0.000000036 -0.000000056 0.000000096 8 7 0.000000434 -0.000000365 0.000000396 9 7 -0.000000335 -0.000000267 -0.000000050 10 7 -0.000000681 -0.000000620 -0.000000094 11 6 0.000000405 0.000000121 0.000000149 12 6 0.000000895 -0.000000420 0.000000543 13 6 0.000000248 -0.000000630 0.000000368 14 6 -0.000000048 -0.000000199 0.000000096 15 6 0.000000562 0.000000254 0.000000191 16 6 0.000000248 0.000000949 -0.000000251 17 6 0.000000879 0.000001220 -0.000000171 18 6 0.000001375 0.000001458 0.000000124 19 6 0.000001365 0.000000680 0.000000450 20 6 0.000001114 0.000000372 0.000000394 21 6 0.000000146 -0.000000178 0.000000111 22 6 -0.000000353 -0.000000115 -0.000000018 23 6 -0.000001115 0.000000065 -0.000000608 24 6 -0.000000695 -0.000000093 -0.000000287 25 6 -0.000000720 -0.000000241 -0.000000260 26 6 -0.000001126 -0.000000161 -0.000000571 27 6 -0.000001199 -0.000000326 -0.000000454 28 6 -0.000000691 -0.000000457 -0.000000207 29 6 -0.000000206 -0.000000471 0.000000047 30 6 -0.000000286 -0.000000509 0.000000017 31 6 -0.000000715 -0.000000518 0.000000035 32 1 0.000000225 0.000000368 -0.000000024 33 1 0.000001239 -0.000000611 0.000000883 34 1 -0.000000074 0.000000962 -0.000000447 35 1 0.000001513 0.000001533 0.000000141 36 1 0.000000367 -0.000000549 0.000000435 37 1 -0.000001558 0.000000141 -0.000000822 38 1 -0.000001528 -0.000000007 -0.000000748 39 1 -0.000001515 -0.000000178 -0.000000658 40 1 0.000000103 -0.000000689 0.000000352 41 1 0.000000089 -0.000000520 0.000000254 42 1 0.000000588 -0.000000818 0.000000630 43 1 -0.000000100 -0.000000992 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 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 42 DE= 6.37D-12 DEPred=-1.56D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00035 0.00123 0.00188 0.00359 0.00888 Eigenvalues --- 0.01205 0.01403 0.01537 0.01650 0.01796 Eigenvalues --- 0.01843 0.01873 0.01889 0.02040 0.02043 Eigenvalues --- 0.02091 0.02119 0.02164 0.02171 0.02205 Eigenvalues --- 0.02216 0.02233 0.02242 0.02245 0.02392 Eigenvalues --- 0.02438 0.02519 0.02565 0.02589 0.02631 Eigenvalues --- 0.02852 0.03621 0.03703 0.05088 0.05302 Eigenvalues --- 0.05557 0.05853 0.06206 0.06585 0.07420 Eigenvalues --- 0.07482 0.08229 0.09152 0.09999 0.12524 Eigenvalues --- 0.13140 0.13755 0.15772 0.15877 0.15937 Eigenvalues --- 0.15995 0.16002 0.16014 0.16041 0.16076 Eigenvalues --- 0.16705 0.17758 0.19362 0.20020 0.21123 Eigenvalues --- 0.22007 0.22414 0.22849 0.22902 0.23934 Eigenvalues --- 0.24074 0.24241 0.24369 0.24497 0.24998 Eigenvalues --- 0.25087 0.25578 0.25933 0.26243 0.26957 Eigenvalues --- 0.29237 0.29876 0.30701 0.31565 0.32043 Eigenvalues --- 0.33099 0.33599 0.34444 0.34660 0.35004 Eigenvalues --- 0.35270 0.35337 0.35365 0.35379 0.35467 Eigenvalues --- 0.35476 0.35532 0.35639 0.35816 0.35861 Eigenvalues --- 0.35991 0.36120 0.36564 0.40676 0.41722 Eigenvalues --- 0.42365 0.42783 0.44634 0.46056 0.46577 Eigenvalues --- 0.46921 0.47861 0.48212 0.48718 0.49553 Eigenvalues --- 0.50448 0.51364 0.51706 0.52258 0.53327 Eigenvalues --- 0.54230 0.56343 0.56630 0.59064 0.61177 Eigenvalues --- 0.65039 0.67424 1.39794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.68456727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37221 0.62779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 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2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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-0.92286 D37 2.86129 -0.00000 -0.00000 -0.00000 -0.00001 2.86128 D38 1.55269 0.00000 -0.00000 -0.00000 -0.00001 1.55268 D39 -0.03782 0.00000 0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 0.00000 0.00001 0.00001 2.45000 D42 -0.07580 0.00000 0.00000 0.00000 0.00001 -0.07579 D43 0.10077 0.00000 -0.00000 -0.00001 -0.00001 0.10076 D44 2.67440 0.00000 -0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 -0.00000 -0.00001 -2.36220 D46 0.21143 0.00000 -0.00000 -0.00000 -0.00000 0.21143 D47 -2.85102 -0.00000 -0.00000 -0.00001 -0.00001 -2.85104 D48 0.30503 -0.00000 -0.00000 -0.00001 -0.00001 0.30502 D49 -0.25557 -0.00000 -0.00000 -0.00001 -0.00001 -0.25558 D50 2.90048 -0.00000 -0.00000 -0.00000 -0.00001 2.90048 D51 2.32410 -0.00000 -0.00000 -0.00001 -0.00001 2.32409 D52 -0.80303 -0.00000 -0.00000 -0.00001 -0.00001 -0.80304 D53 0.02728 0.00000 0.00000 0.00001 0.00002 0.02729 D54 3.04040 0.00000 0.00000 0.00001 0.00001 3.04041 D55 -2.52423 0.00000 0.00000 0.00001 0.00001 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00001 0.48890 D57 1.18737 0.00000 0.00001 0.00002 0.00002 1.18739 D58 -2.08270 0.00000 0.00000 0.00001 0.00002 -2.08268 D59 -0.21595 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00001 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 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0.00000 -0.00000 D92 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.604201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736401 5.274826 7.320915 2 9 0 -1.123063 7.876834 3.772156 3 9 0 3.835519 9.718887 3.966022 4 8 0 3.139503 5.676842 4.877737 5 1 0 3.375741 5.429607 3.957683 6 7 0 5.315251 7.409261 0.968781 7 7 0 4.492601 6.003535 2.517630 8 7 0 4.995970 7.113665 3.109375 9 7 0 2.017750 7.547256 8.472103 10 7 0 -0.450989 9.375555 15.436290 11 6 0 4.704410 6.230968 1.235740 12 6 0 5.476663 7.937731 2.169070 13 6 0 4.934625 7.259109 4.554441 14 6 0 3.531355 6.986390 5.059804 15 6 0 2.381329 8.044129 4.921558 16 6 0 1.045420 7.519584 4.568123 17 6 0 0.091974 8.346717 4.105611 18 6 0 0.284477 9.777093 4.191909 19 6 0 1.559845 10.217634 4.181956 20 6 0 2.590010 9.395364 4.385766 21 6 0 3.041212 7.614132 6.291961 22 6 0 2.292262 6.927062 7.364077 23 6 0 1.092800 5.481141 8.897044 24 6 0 1.334499 6.743296 9.357973 25 6 0 0.942933 7.293598 10.668786 26 6 0 0.245007 6.523171 11.605703 27 6 0 -0.115617 7.053168 12.831502 28 6 0 0.219772 8.374866 13.142167 29 6 0 0.916642 9.154834 12.215360 30 6 0 1.272132 8.614043 10.991686 31 6 0 -0.151450 8.928563 14.411410 32 1 0 4.408201 5.522834 0.475155 33 1 0 5.924564 8.892971 2.399433 34 1 0 0.838225 6.466250 4.697967 35 1 0 -0.579160 10.397498 4.425292 36 1 0 3.648597 8.419256 6.691400 37 1 0 0.584104 4.666013 9.389174 38 1 0 -0.022922 5.497293 11.381945 39 1 0 -0.656080 6.448222 13.550093 40 1 0 1.176406 10.179113 12.456403 41 1 0 1.811883 9.211834 10.268394 42 1 0 5.280245 8.255143 4.811193 43 1 0 5.595954 6.520713 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950738 5.293230 0.000000 4 O 2.845949 4.922575 4.201641 0.000000 5 H 3.744692 5.124703 4.313860 0.981546 0.000000 6 N 7.596945 7.037714 4.062933 4.797405 4.076060 7 N 5.585625 6.051345 4.041465 2.740020 1.910634 8 N 5.634109 6.201957 2.977864 2.939053 2.486125 9 N 2.562875 5.662405 5.322127 4.204312 5.168033 10 N 9.352004 11.779214 12.249861 11.749687 12.726853 11 C 6.837590 6.565190 4.513866 4.002516 3.133132 12 C 6.900879 6.791906 3.015776 4.232118 3.728767 13 C 4.671124 6.139149 2.757676 2.414654 2.476554 14 C 3.356178 4.910655 2.958955 1.378990 1.913756 15 C 3.720468 3.691867 2.415064 2.486121 2.958654 16 C 3.618599 2.337415 3.603347 2.806554 3.189206 17 C 4.741185 1.344730 3.989544 4.124542 4.394831 18 C 5.671787 2.401739 3.558695 5.043173 5.339607 19 C 5.857950 3.584031 2.339673 4.857800 5.125717 20 C 5.130553 4.058247 1.353567 3.790961 4.065447 21 C 2.869430 4.874384 3.235879 2.400579 3.214484 22 C 1.743768 5.046623 4.660763 2.909081 3.875541 23 C 1.714926 6.075679 7.056626 4.514656 5.441669 24 C 2.543135 6.206921 6.646983 4.946501 5.920775 25 C 3.989144 7.223019 7.692602 6.401177 7.377799 26 C 4.705532 8.066504 9.026024 7.372917 8.336042 27 C 6.079395 9.152329 10.065499 8.703589 9.673169 28 C 6.767377 9.478837 9.953977 9.170876 10.148371 29 C 6.299370 8.779600 8.768670 8.418922 9.386890 30 C 4.984022 7.642124 7.559867 7.035239 8.002687 31 C 8.196883 10.735171 11.208330 10.596932 11.574289 32 H 7.352853 6.856122 5.488258 4.584325 3.633547 33 H 7.406258 7.251617 2.738694 4.923621 4.573787 34 H 3.017626 2.587184 4.483209 2.439542 2.839302 35 H 6.323625 2.660107 4.490082 6.026422 6.367091 36 H 3.733661 5.620049 3.025172 3.327069 4.060254 37 H 2.444614 6.691389 8.094061 5.282509 6.154463 38 H 4.431329 8.048690 9.365113 7.234493 8.165486 39 H 6.775211 9.892778 11.078183 9.497959 10.455022 40 H 7.123122 9.273845 8.908943 9.031078 9.981138 41 H 4.918675 7.252396 6.638683 6.581636 7.521700 42 H 5.266861 6.498082 2.223532 3.351842 3.512730 43 H 4.665754 6.966130 3.798177 2.600942 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630514 6.149524 0.000000 10 N 15.697919 14.237324 13.665224 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200332 14.602176 13 C 3.608930 2.433198 1.453661 4.892777 12.324724 14 C 4.483032 2.890095 2.442431 3.774831 11.368317 15 C 4.963406 3.794782 3.314531 3.603531 10.970611 16 C 5.585597 4.287889 4.230787 4.023339 11.126587 17 C 6.164507 5.232371 5.153841 4.838802 11.390242 18 C 6.426808 5.895020 5.519411 5.128008 11.275560 19 C 5.684586 5.397191 4.753105 5.074047 11.463533 20 C 4.800763 4.314428 3.553022 4.521187 11.461333 21 C 5.792190 4.352715 3.768341 2.409350 9.945695 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247653 7.169169 2.303245 7.766047 24 C 9.309588 7.570413 7.251794 1.377661 6.860226 25 C 10.640518 8.983638 8.579287 2.458656 5.385783 26 C 11.816795 10.045156 9.752329 3.743103 4.826376 27 C 13.051639 11.345191 10.984158 4.878498 3.505835 28 C 13.232068 11.694489 11.183005 5.072195 2.591197 29 C 12.201652 10.805746 10.184608 4.220038 3.506212 30 C 10.874600 9.433759 8.845842 2.835891 4.827376 31 C 14.591003 13.099046 12.550927 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195393 33 H 2.149284 3.226969 2.128905 7.345166 14.520338 34 H 5.902530 4.280472 4.497734 4.099263 11.199898 35 H 7.457956 6.976307 6.602823 5.589679 11.059064 36 H 6.045345 4.895755 4.043623 2.567284 9.705370 37 H 10.040527 8.017695 8.055522 3.346330 7.734263 38 H 11.856884 9.961040 9.810063 4.102910 5.626888 39 H 13.959577 12.182853 11.891050 5.843220 3.488421 40 H 12.520685 11.278821 10.552391 4.848626 3.489105 41 H 10.099785 8.806463 8.111244 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124152 43 H 4.151365 2.778091 2.083262 5.080781 12.382864 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611872 1.516224 0.000000 15 C 4.719059 4.143502 2.696359 1.568592 0.000000 16 C 5.114051 5.056305 3.897942 2.589579 1.478079 17 C 5.829847 5.736928 4.983534 3.819727 2.449179 18 C 6.391380 5.868043 5.300524 4.368464 2.816441 19 C 5.870433 4.958945 4.503416 3.885666 2.438436 20 C 4.940319 3.920612 3.176359 2.672753 1.468488 21 C 5.499522 4.799413 2.594230 1.467143 1.580615 22 C 6.622652 6.176566 3.871227 2.616972 2.687316 23 C 8.503032 8.397543 6.064569 4.789231 4.902418 24 C 8.808487 8.382394 6.025022 4.833169 4.740231 25 C 10.210791 9.654781 7.302055 6.185061 5.971843 26 C 11.291935 10.882153 8.500260 7.339172 7.180179 27 C 12.584529 12.072428 9.698304 8.585112 8.353679 28 C 12.902375 12.175174 9.860213 8.844152 8.506475 29 C 11.976988 11.099688 8.855938 7.920912 7.521869 30 C 10.613108 9.796634 7.529132 6.552905 6.196900 31 C 14.298765 13.510451 11.216732 10.236582 9.861768 32 H 1.080594 3.137306 4.464565 4.891816 5.498694 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195167 5.484131 4.174892 2.766663 2.218302 35 H 7.446431 6.914766 6.345707 5.379089 3.814332 36 H 5.972234 4.901547 2.750710 2.174616 2.208852 37 H 9.268468 9.315105 7.001845 5.728340 5.882285 38 H 11.217461 11.003556 8.619518 7.404037 7.348700 39 H 13.432250 13.013718 10.622395 9.482048 9.285708 40 H 12.407173 11.373004 9.224513 8.393386 7.923628 41 H 9.941887 8.980702 6.798082 5.919341 5.502405 42 H 4.148823 2.668360 1.085107 2.174892 2.908680 43 H 3.893028 3.180725 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638890 3.743636 4.085120 3.663985 2.647631 22 C 3.118182 4.180226 4.713441 4.635751 3.879627 23 C 4.785086 5.671949 6.422373 6.699593 6.157467 24 C 4.860952 5.630465 6.082325 6.238024 5.773440 25 C 6.105707 6.701377 6.967872 7.142095 6.826904 26 C 7.152694 7.720112 8.096536 8.395824 8.116405 27 C 8.357571 8.823692 9.067657 9.361392 9.172609 28 C 8.656063 9.037504 9.059665 9.245375 9.128746 29 C 7.821180 8.191530 8.072335 8.128888 8.010028 30 C 6.520077 6.991586 6.968867 7.001907 6.781257 31 C 10.015389 10.325081 10.263928 10.451409 10.404184 32 H 5.661068 6.307483 6.994146 6.625304 5.796135 33 H 5.513207 6.101520 5.983747 4.897233 3.913715 34 H 1.081343 2.108063 3.394762 3.854851 3.427233 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477678 4.397855 4.405505 3.727513 2.718334 37 H 5.621229 6.458004 7.295511 7.673831 7.171089 38 H 7.187433 7.815207 8.373040 8.753662 8.424304 39 H 9.204276 9.662407 9.977055 10.338315 10.159116 40 H 8.325576 8.617970 8.322200 8.283415 8.230900 41 H 5.995354 6.456502 6.290958 6.174130 5.936706 42 H 4.305099 5.236830 5.259044 4.253079 2.952703 43 H 4.680182 5.869723 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330672 7.342091 9.051068 9.478482 10.911177 33 H 5.010082 6.458027 8.786665 8.608779 9.785543 34 H 2.951542 3.071598 4.320590 4.694539 6.028777 35 H 4.933425 5.378239 6.852925 6.430135 7.136679 36 H 1.084755 2.125743 4.475431 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759862 4.148380 6.474872 6.207077 7.351751 43 H 3.058580 4.074477 6.036181 6.089154 7.363569 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642954 12.775555 11.401224 33 H 11.073786 12.194127 12.174540 11.022717 9.774955 34 H 6.933395 8.210279 8.679275 7.984099 6.664247 35 H 8.200486 9.058907 8.984055 8.029122 7.051633 36 H 6.271358 7.330509 7.305560 6.206350 4.917111 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740916 9.748223 8.641306 7.375112 43 H 8.490017 9.696162 9.919922 8.982820 7.668614 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461308 4.166536 0.000000 34 H 10.069430 5.609537 6.086302 0.000000 35 H 10.102636 8.014968 6.976112 4.187845 0.000000 36 H 8.619646 6.899852 4.881129 3.960581 5.188701 37 H 6.628214 9.737432 9.759312 5.031189 7.670935 38 H 4.579060 11.772577 11.295519 6.808525 8.527394 39 H 2.673689 14.051949 13.176452 8.977383 9.943073 40 H 2.673786 13.254272 11.195616 8.607732 8.223652 41 H 4.593418 10.782260 8.884615 6.286168 6.423764 42 H 11.050836 5.198769 2.576540 4.790042 6.250699 43 H 11.275535 4.796829 3.545796 4.768540 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514912 6.336639 4.950988 4.298106 0.000000 41 H 4.098364 4.790090 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882798 10.717896 8.887766 43 H 3.195250 6.906435 8.553781 10.580852 9.396940 41 42 43 41 H 0.000000 42 H 6.536501 0.000000 43 H 7.011972 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817235242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000023 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1212 344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3106 2923. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001017 0.000000184 -0.000000545 2 9 0.000000584 0.000001883 -0.000000534 3 9 0.000001386 -0.000000018 0.000000741 4 8 -0.000000381 -0.000000061 -0.000000198 5 1 -0.000000398 0.000000088 -0.000000265 6 7 0.000000861 -0.000000106 0.000000575 7 7 0.000000097 -0.000000146 0.000000083 8 7 0.000000416 -0.000000389 0.000000447 9 7 -0.000000098 -0.000000205 -0.000000030 10 7 -0.000000676 -0.000000586 0.000000143 11 6 0.000000445 0.000000187 0.000000090 12 6 0.000000878 -0.000000324 0.000000445 13 6 0.000000275 -0.000000669 0.000000356 14 6 0.000000231 0.000000026 0.000000183 15 6 0.000000090 0.000000267 0.000000129 16 6 0.000000544 0.000000894 -0.000000094 17 6 0.000000811 0.000001343 -0.000000172 18 6 0.000001201 0.000001141 0.000000056 19 6 0.000001638 0.000000964 0.000000321 20 6 0.000001054 0.000000106 0.000000588 21 6 0.000000056 -0.000000229 0.000000109 22 6 -0.000000381 -0.000000237 -0.000000203 23 6 -0.000001228 0.000000014 -0.000000666 24 6 -0.000000748 -0.000000207 -0.000000250 25 6 -0.000000736 -0.000000227 -0.000000264 26 6 -0.000001261 -0.000000163 -0.000000449 27 6 -0.000001131 -0.000000094 -0.000000431 28 6 -0.000000709 -0.000000408 -0.000000024 29 6 -0.000000319 -0.000000653 0.000000262 30 6 -0.000000245 -0.000000371 0.000000094 31 6 -0.000000577 -0.000000708 -0.000000599 32 1 0.000000234 0.000000342 -0.000000021 33 1 0.000001239 -0.000000603 0.000000872 34 1 -0.000000101 0.000001044 -0.000000418 35 1 0.000001475 0.000001577 0.000000036 36 1 0.000000352 -0.000000548 0.000000382 37 1 -0.000001551 0.000000152 -0.000000823 38 1 -0.000001543 -0.000000005 -0.000000778 39 1 -0.000001501 -0.000000172 -0.000000701 40 1 0.000000152 -0.000000729 0.000000340 41 1 0.000000110 -0.000000522 0.000000231 42 1 0.000000596 -0.000000828 0.000000632 43 1 -0.000000125 -0.000001003 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000087 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 43 DE= 1.36D-11 DEPred=-1.60D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00037 0.00172 0.00296 0.00369 0.00913 Eigenvalues --- 0.01166 0.01449 0.01534 0.01553 0.01816 Eigenvalues --- 0.01835 0.01878 0.01931 0.02035 0.02068 Eigenvalues --- 0.02114 0.02121 0.02164 0.02171 0.02206 Eigenvalues --- 0.02220 0.02230 0.02235 0.02249 0.02383 Eigenvalues --- 0.02438 0.02526 0.02579 0.02602 0.02686 Eigenvalues --- 0.02827 0.03485 0.03724 0.05008 0.05313 Eigenvalues --- 0.05569 0.05851 0.06202 0.06564 0.07401 Eigenvalues --- 0.07489 0.07801 0.09214 0.10221 0.12380 Eigenvalues --- 0.12892 0.13855 0.15710 0.15881 0.15933 Eigenvalues --- 0.15982 0.15998 0.16002 0.16014 0.16086 Eigenvalues --- 0.16468 0.17839 0.19254 0.19780 0.21089 Eigenvalues --- 0.21957 0.22179 0.22825 0.22903 0.23961 Eigenvalues --- 0.24058 0.24201 0.24303 0.24433 0.24945 Eigenvalues --- 0.25005 0.25383 0.25894 0.26141 0.27066 Eigenvalues --- 0.29163 0.29701 0.30517 0.31686 0.32170 Eigenvalues --- 0.33153 0.33582 0.34385 0.34640 0.35011 Eigenvalues --- 0.35222 0.35318 0.35342 0.35381 0.35453 Eigenvalues --- 0.35478 0.35533 0.35617 0.35813 0.35851 Eigenvalues --- 0.35992 0.36130 0.36608 0.40727 0.42353 Eigenvalues --- 0.42655 0.42945 0.44465 0.46069 0.46155 Eigenvalues --- 0.46886 0.47961 0.48190 0.48300 0.49569 Eigenvalues --- 0.50423 0.50962 0.51643 0.52331 0.53440 Eigenvalues --- 0.54125 0.56353 0.56644 0.58973 0.61056 Eigenvalues --- 0.65057 0.67519 1.33314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.01949491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61407 0.38593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00001 2.96422 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 -0.00000 0.00000 0.00000 0.00000 3.12495 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D5 -0.81329 -0.00000 -0.00000 0.00000 0.00000 -0.81329 D6 1.73280 -0.00000 -0.00000 0.00000 -0.00000 1.73280 D7 2.95374 0.00000 -0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 -0.00000 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0.00000 0.00000 0.00001 -0.92286 D37 2.86128 -0.00000 0.00000 0.00001 0.00001 2.86129 D38 1.55268 -0.00000 0.00000 0.00001 0.00001 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 0.00000 -0.00000 -0.00000 -0.00001 -2.56360 D41 2.45000 -0.00000 -0.00000 -0.00001 -0.00001 2.44998 D42 -0.07579 -0.00000 -0.00000 -0.00001 -0.00001 -0.07580 D43 0.10076 -0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 0.00000 0.00001 0.00001 0.00002 -2.85102 D48 0.30502 0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25558 0.00000 0.00000 0.00001 0.00001 -0.25556 D50 2.90048 -0.00000 0.00000 0.00001 0.00001 2.90049 D51 2.32409 0.00000 0.00001 0.00001 0.00002 2.32411 D52 -0.80304 0.00000 0.00000 0.00001 0.00002 -0.80303 D53 0.02729 -0.00000 -0.00001 -0.00002 -0.00003 0.02727 D54 3.04041 -0.00000 -0.00001 -0.00001 -0.00002 3.04039 D55 -2.52421 -0.00000 -0.00001 -0.00002 -0.00002 -2.52424 D56 0.48890 -0.00000 -0.00000 -0.00001 -0.00001 0.48889 D57 1.18739 -0.00000 -0.00001 -0.00002 -0.00003 1.18736 D58 -2.08268 -0.00000 -0.00001 -0.00002 -0.00002 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 0.00000 -0.00000 -0.00001 -0.00001 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69839 D73 2.76923 -0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00001 -0.23946 D75 -0.08937 -0.00000 -0.00001 -0.00003 -0.00004 -0.08941 D76 3.02498 -0.00000 -0.00001 -0.00003 -0.00004 3.02494 D77 1.25002 -0.00000 -0.00001 -0.00003 -0.00004 1.24998 D78 -1.91881 -0.00000 -0.00001 -0.00003 -0.00004 -1.91885 D79 -2.68619 -0.00000 -0.00001 -0.00003 -0.00004 -2.68623 D80 0.42816 -0.00000 -0.00001 -0.00003 -0.00004 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13888 0.00000 0.00000 0.00003 0.00003 3.13891 D86 -0.00273 -0.00000 0.00000 0.00002 0.00003 -0.00270 D87 -0.00356 -0.00000 0.00000 0.00002 0.00003 -0.00353 D88 3.13802 -0.00000 0.00000 0.00002 0.00002 3.13804 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000047 0.000004 NO Predicted change in Energy=-6.595681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736318 5.274852 7.320891 2 9 0 -1.123045 7.876804 3.772039 3 9 0 3.835523 9.718898 3.966063 4 8 0 3.139495 5.676847 4.877747 5 1 0 3.375747 5.429607 3.957697 6 7 0 5.315270 7.409270 0.968811 7 7 0 4.492629 6.003533 2.517655 8 7 0 4.995979 7.113670 3.109404 9 7 0 2.017728 7.547262 8.472105 10 7 0 -0.450889 9.375524 15.436346 11 6 0 4.704443 6.230968 1.235766 12 6 0 5.476667 7.937743 2.169101 13 6 0 4.934618 7.259115 4.554468 14 6 0 3.531341 6.986397 5.059814 15 6 0 2.381310 8.044131 4.921543 16 6 0 1.045415 7.519576 4.568078 17 6 0 0.091979 8.346698 4.105525 18 6 0 0.284471 9.777075 4.191812 19 6 0 1.559836 10.217630 4.181899 20 6 0 2.589998 9.395365 4.385753 21 6 0 3.041175 7.614142 6.291958 22 6 0 2.292217 6.927075 7.364070 23 6 0 1.092731 5.481164 8.897027 24 6 0 1.334465 6.743307 9.357971 25 6 0 0.942925 7.293601 10.668795 26 6 0 0.245019 6.523169 11.605722 27 6 0 -0.115579 7.053157 12.831532 28 6 0 0.219819 8.374853 13.142199 29 6 0 0.916672 9.154825 12.215383 30 6 0 1.272134 8.614042 10.991698 31 6 0 -0.151373 8.928541 14.411455 32 1 0 4.408250 5.522829 0.475181 33 1 0 5.924553 8.892988 2.399466 34 1 0 0.838220 6.466243 4.697928 35 1 0 -0.579180 10.397478 4.425152 36 1 0 3.648549 8.419273 6.691401 37 1 0 0.584019 4.666042 9.389150 38 1 0 -0.022914 5.497292 11.381964 39 1 0 -0.656026 6.448207 13.550131 40 1 0 1.176443 10.179103 12.456428 41 1 0 1.811872 9.211837 10.268399 42 1 0 5.280235 8.255148 4.811224 43 1 0 5.595940 6.520718 5.014248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247901 0.000000 3 F 5.950721 5.293236 0.000000 4 O 2.845955 4.922565 4.201643 0.000000 5 H 3.744697 5.124683 4.313871 0.981546 0.000000 6 N 7.596944 7.037654 4.062949 4.797402 4.076059 7 N 5.585634 6.051316 4.041487 2.740023 1.910638 8 N 5.634117 6.201929 2.977875 2.939053 2.486126 9 N 2.562875 5.662480 5.322105 4.204311 5.168032 10 N 9.352004 11.779389 12.249841 11.749684 12.726852 11 C 6.837592 6.565141 4.513889 4.002516 3.133133 12 C 6.900880 6.791858 3.015783 4.232114 3.728765 13 C 4.671137 6.139138 2.757673 2.414653 2.476552 14 C 3.356183 4.910652 2.958949 1.378990 1.913757 15 C 3.720456 3.691865 2.415062 2.486121 2.958655 16 C 3.618579 2.337415 3.603352 2.806549 3.189198 17 C 4.741167 1.344730 3.989549 4.124535 4.394816 18 C 5.671773 2.401737 3.558696 5.043168 5.339595 19 C 5.857941 3.584034 2.339672 4.857802 5.125716 20 C 5.130539 4.058246 1.353568 3.790961 4.065448 21 C 2.869431 4.874393 3.235858 2.400578 3.214483 22 C 1.743768 5.046651 4.660743 2.909081 3.875541 23 C 1.714926 6.075710 7.056607 4.514659 5.441673 24 C 2.543135 6.206996 6.646962 4.946501 5.920776 25 C 3.989145 7.223130 7.692581 6.401176 7.377799 26 C 4.705533 8.066630 9.026007 7.372917 8.336044 27 C 6.079396 9.152475 10.065482 8.703588 9.673170 28 C 6.767377 9.478990 9.953956 9.170873 10.148371 29 C 6.299370 8.779741 8.768646 8.418918 9.386889 30 C 4.984022 7.642243 7.559842 7.035236 8.002685 31 C 8.196884 10.735337 11.208310 10.596929 11.574288 32 H 7.352854 6.856070 5.488285 4.584326 3.633548 33 H 7.406258 7.251568 2.738686 4.923616 4.573785 34 H 3.017603 2.587182 4.483215 2.439539 2.839296 35 H 6.323617 2.660102 4.490082 6.026421 6.367080 36 H 3.733667 5.620058 3.025137 3.327068 4.060253 37 H 2.444614 6.691413 8.094042 5.282513 6.154467 38 H 4.431330 8.048809 9.365099 7.234495 8.165489 39 H 6.775212 9.892931 11.078167 9.497959 10.455024 40 H 7.123122 9.273987 8.908916 9.031073 9.981135 41 H 4.918675 7.252499 6.638653 6.581631 7.521697 42 H 5.266872 6.498080 2.223523 3.351840 3.512729 43 H 4.665776 6.966119 3.798173 2.600937 2.689996 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197088 6.630514 6.149517 0.000000 10 N 15.697907 14.237319 13.665206 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200320 14.602155 13 C 3.608930 2.433197 1.453661 4.892766 12.324696 14 C 4.483027 2.890098 2.442430 3.774828 11.368311 15 C 4.963392 3.794784 3.314529 3.603549 10.970644 16 C 5.585567 4.287879 4.230774 4.023381 11.126667 17 C 6.164456 5.232349 5.153817 4.838867 11.390377 18 C 6.426755 5.894999 5.519388 5.128076 11.275706 19 C 5.684550 5.397184 4.753093 5.074091 11.463627 20 C 4.800748 4.314432 3.553019 4.521200 11.461369 21 C 5.792182 4.352717 3.768340 2.409348 9.945693 22 C 7.090183 5.402081 5.044535 1.299122 8.870241 23 C 9.187167 7.247659 7.169171 2.303245 7.766047 24 C 9.309582 7.570415 7.251789 1.377660 6.860226 25 C 10.640510 8.983638 8.579278 2.458656 5.385783 26 C 11.816789 10.045157 9.752320 3.743103 4.826375 27 C 13.051632 11.345191 10.984147 4.878498 3.505834 28 C 13.232058 11.694486 11.182991 5.072195 2.591197 29 C 12.201640 10.805741 10.184593 4.220037 3.506213 30 C 10.874589 9.433755 8.845829 2.835891 4.827376 31 C 14.590991 13.099041 12.550910 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345149 14.520308 34 H 5.902507 4.280467 4.497726 4.099300 11.199971 35 H 7.457897 6.976284 6.602802 5.589767 11.059260 36 H 6.045337 4.895756 4.043621 2.567273 9.705352 37 H 10.040525 8.017703 8.055526 3.346329 7.734263 38 H 11.856881 9.961043 9.810057 4.102910 5.626887 39 H 13.959571 12.182853 11.891038 5.843220 3.488420 40 H 12.520671 11.278815 10.552374 4.848626 3.489106 41 H 10.099771 8.806458 8.111231 2.457613 5.643984 42 H 3.934574 3.309162 2.068809 4.954504 12.124118 43 H 4.151368 2.778084 2.083261 5.080765 12.382818 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481931 2.538569 0.000000 14 C 4.070648 3.611866 1.516224 0.000000 15 C 4.719052 4.143488 2.696363 1.568595 0.000000 16 C 5.114029 5.056279 3.897939 2.589578 1.478077 17 C 5.829807 5.736885 4.983526 3.819725 2.449177 18 C 6.391341 5.867999 5.300519 4.368464 2.816441 19 C 5.870410 4.958912 4.503417 3.885670 2.438440 20 C 4.940314 3.920596 3.176361 2.672754 1.468487 21 C 5.499518 4.799406 2.594232 1.467142 1.580616 22 C 6.622651 6.176559 3.871227 2.616972 2.687320 23 C 8.503034 8.397540 6.064571 4.789233 4.902418 24 C 8.808487 8.382385 6.025014 4.833168 4.740244 25 C 10.210790 9.654768 7.302040 6.185058 5.971863 26 C 11.291937 10.882141 8.500244 7.339170 7.180203 27 C 12.584530 12.072413 9.698283 8.585109 8.353706 28 C 12.902373 12.175156 9.860189 8.844147 8.506504 29 C 11.976984 11.099669 8.855915 7.920906 7.521895 30 C 10.613104 9.796617 7.529113 6.552899 6.196922 31 C 14.298762 13.510431 11.216705 10.236576 9.861799 32 H 1.080594 3.137306 4.464565 4.891816 5.498690 33 H 3.151066 1.079891 2.879852 4.054628 4.431253 34 H 5.195152 5.484111 4.174890 2.766663 2.218302 35 H 7.446386 6.914720 6.345708 5.379094 3.814335 36 H 5.972231 4.901540 2.750713 2.174615 2.208851 37 H 9.268471 9.315104 7.001849 5.728343 5.882283 38 H 11.217465 11.003547 8.619504 7.404036 7.348722 39 H 13.432252 13.013704 10.622374 9.482045 9.285737 40 H 12.407167 11.372982 9.224488 8.393379 7.923654 41 H 9.941881 8.980684 6.798064 5.919334 5.502424 42 H 4.148824 2.668361 1.085107 2.174893 2.908688 43 H 3.893025 3.180731 1.092692 2.116956 3.558543 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773672 2.379248 1.349349 0.000000 20 C 2.436712 2.723660 2.344946 1.333758 0.000000 21 C 2.638894 3.743645 4.085133 3.663995 2.647627 22 C 3.118196 4.180250 4.713467 4.635768 3.879626 23 C 4.785098 5.671974 6.422397 6.699607 6.157464 24 C 4.860990 5.630526 6.082387 6.238063 5.773450 25 C 6.105761 6.701465 6.967964 7.142153 6.826923 26 C 7.152755 7.720210 8.096637 8.395888 8.116427 27 C 8.357639 8.823805 9.067775 9.361467 9.172637 28 C 8.656135 9.037622 9.059793 9.245456 9.128775 29 C 7.821247 8.191641 8.072457 8.128966 8.010055 30 C 6.520134 6.991682 6.968972 7.001973 6.781278 31 C 10.015466 10.325209 10.264067 10.451497 10.404217 32 H 5.661048 6.307442 6.994105 6.625283 5.796133 33 H 5.513178 6.101475 5.983698 4.897193 3.913691 34 H 1.081342 2.108063 3.394761 3.854857 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477681 4.397864 4.405518 3.727520 2.718326 37 H 5.621235 6.458021 7.295527 7.673840 7.171083 38 H 7.187490 7.815298 8.373131 8.753721 8.424325 39 H 9.204348 9.662524 9.977176 10.338393 10.159145 40 H 8.325642 8.618082 8.322326 8.283496 8.230928 41 H 5.995404 6.456587 6.291054 6.174190 5.936723 42 H 4.305101 5.236830 5.259049 4.253087 2.952710 43 H 4.680178 5.869716 6.284263 5.536253 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975494 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478749 5.512734 4.953612 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342091 9.051072 9.478485 10.911181 33 H 5.010071 6.458016 8.786658 8.608765 9.785523 34 H 2.951545 3.071610 4.320601 4.694574 6.028826 35 H 4.933446 5.378276 6.852962 6.430218 7.136801 36 H 1.084755 2.125741 4.475430 3.908253 4.940364 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894656 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759865 4.148379 6.474872 6.207066 7.351732 43 H 3.058585 4.074478 6.036186 6.089141 7.363545 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925692 13.247126 13.642960 12.775557 11.401226 33 H 11.073767 12.194104 12.174513 11.022689 9.774930 34 H 6.933452 8.210343 8.679340 7.984157 6.664298 35 H 8.200619 9.059064 8.984226 8.029287 7.051775 36 H 6.271346 7.330494 7.305543 6.206333 4.917096 37 H 2.911534 4.247088 5.288979 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632402 9.740890 9.748194 8.641277 7.375088 43 H 8.489988 9.696126 9.919883 8.982784 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461278 4.166536 0.000000 34 H 10.069499 5.609522 6.086281 0.000000 35 H 10.102823 8.014919 6.976062 4.187844 0.000000 36 H 8.619628 6.899850 4.881118 3.960582 5.188725 37 H 6.628216 9.737437 9.759307 5.031194 7.670963 38 H 4.579060 11.772586 11.295503 6.808580 8.527513 39 H 2.673688 14.051959 13.176430 8.977450 9.943233 40 H 2.673785 13.254273 11.195585 8.607790 8.223824 41 H 4.593419 10.782258 8.884589 6.286210 6.423893 42 H 11.050803 5.198769 2.576541 4.790044 6.250710 43 H 11.275491 4.796825 3.545806 4.768535 7.314944 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634681 2.242911 0.000000 39 H 8.334065 4.693355 2.450718 0.000000 40 H 6.514894 6.336639 4.950988 4.298106 0.000000 41 H 4.098348 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476198 8.882780 10.717869 8.887736 43 H 3.195260 6.906442 8.553755 10.580814 9.396902 41 42 43 41 H 0.000000 42 H 6.536479 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203048 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805691756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000053 0.000033 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 75. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1153. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1155 226. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000885 0.000000086 -0.000000475 2 9 0.000000729 0.000001961 -0.000000440 3 9 0.000001158 -0.000000215 0.000000702 4 8 -0.000000418 -0.000000012 -0.000000179 5 1 -0.000000394 0.000000119 -0.000000229 6 7 0.000000857 -0.000000104 0.000000453 7 7 0.000000056 0.000000015 0.000000107 8 7 0.000000323 -0.000000452 0.000000289 9 7 -0.000000300 -0.000000230 -0.000000067 10 7 -0.000000763 -0.000000435 0.000000195 11 6 0.000000441 0.000000154 0.000000139 12 6 0.000000977 -0.000000414 0.000000631 13 6 0.000000305 -0.000000620 0.000000426 14 6 -0.000000053 -0.000000291 0.000000051 15 6 0.000000914 0.000000409 0.000000343 16 6 0.000000202 0.000000854 -0.000000278 17 6 0.000000559 0.000001303 -0.000000222 18 6 0.000001410 0.000001557 0.000000083 19 6 0.000001365 0.000000302 0.000000546 20 6 0.000001284 0.000000669 0.000000210 21 6 0.000000084 -0.000000143 -0.000000005 22 6 -0.000000343 -0.000000072 -0.000000083 23 6 -0.000001165 -0.000000016 -0.000000484 24 6 -0.000000757 -0.000000218 -0.000000342 25 6 -0.000000720 -0.000000305 -0.000000264 26 6 -0.000001194 -0.000000194 -0.000000437 27 6 -0.000001181 -0.000000283 -0.000000503 28 6 -0.000000662 -0.000000342 -0.000000174 29 6 -0.000000234 -0.000000589 0.000000082 30 6 -0.000000239 -0.000000317 0.000000102 31 6 -0.000000623 -0.000000833 -0.000000442 32 1 0.000000200 0.000000381 -0.000000029 33 1 0.000001250 -0.000000594 0.000000852 34 1 -0.000000082 0.000000876 -0.000000421 35 1 0.000001507 0.000001536 0.000000156 36 1 0.000000372 -0.000000588 0.000000415 37 1 -0.000001565 0.000000158 -0.000000826 38 1 -0.000001561 0.000000000 -0.000000766 39 1 -0.000001548 -0.000000185 -0.000000701 40 1 0.000000133 -0.000000681 0.000000330 41 1 0.000000106 -0.000000525 0.000000288 42 1 0.000000597 -0.000000793 0.000000614 43 1 -0.000000143 -0.000000925 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000067 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 44 DE= 5.91D-12 DEPred=-6.60D-11 R=-8.96D-02 Trust test=-8.96D-02 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00050 0.00143 0.00175 0.00338 0.00906 Eigenvalues --- 0.01178 0.01453 0.01541 0.01594 0.01811 Eigenvalues --- 0.01849 0.01883 0.01957 0.02022 0.02065 Eigenvalues --- 0.02120 0.02140 0.02166 0.02172 0.02207 Eigenvalues --- 0.02217 0.02228 0.02235 0.02244 0.02381 Eigenvalues --- 0.02438 0.02524 0.02570 0.02600 0.02639 Eigenvalues --- 0.02856 0.03627 0.04315 0.05180 0.05333 Eigenvalues --- 0.05576 0.05864 0.06219 0.06625 0.07448 Eigenvalues --- 0.07585 0.08085 0.09145 0.10117 0.12438 Eigenvalues --- 0.13051 0.14405 0.15721 0.15875 0.15952 Eigenvalues --- 0.15992 0.16001 0.16005 0.16015 0.16111 Eigenvalues --- 0.16555 0.17798 0.19366 0.20376 0.21083 Eigenvalues --- 0.21961 0.22428 0.22846 0.22928 0.23941 Eigenvalues --- 0.24070 0.24231 0.24383 0.24442 0.24992 Eigenvalues --- 0.25086 0.25407 0.25917 0.26460 0.27305 Eigenvalues --- 0.29152 0.29843 0.30625 0.31892 0.32266 Eigenvalues --- 0.33186 0.33605 0.34407 0.34755 0.35012 Eigenvalues --- 0.35268 0.35341 0.35378 0.35402 0.35472 Eigenvalues --- 0.35484 0.35543 0.35632 0.35826 0.35860 Eigenvalues --- 0.35994 0.36153 0.36586 0.40755 0.42311 Eigenvalues --- 0.42662 0.42914 0.44284 0.46052 0.46414 Eigenvalues --- 0.46918 0.47984 0.48270 0.48743 0.49618 Eigenvalues --- 0.50460 0.51368 0.51686 0.52340 0.53407 Eigenvalues --- 0.54265 0.56390 0.56634 0.59081 0.60927 Eigenvalues --- 0.65057 0.67261 1.33861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.17303399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67775 0.32225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90194 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 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2.17162 A40 2.12659 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05311 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10980 -0.00000 -0.00000 -0.00000 -0.00000 2.10980 A44 2.18936 -0.00000 -0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 -0.00000 0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 0.00000 -0.00000 2.14609 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A49 1.98897 -0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 -0.00000 -0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 -0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 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3.14159 A77 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 -0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 0.00001 0.00001 3.14030 D5 -0.81329 0.00000 -0.00000 -0.00000 -0.00000 -0.81329 D6 1.73280 0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 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0.00001 -0.00000 0.00001 3.04040 D55 -2.52424 0.00000 0.00001 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00001 0.48889 D57 1.18736 0.00000 0.00001 0.00000 0.00001 1.18737 D58 -2.08270 0.00000 0.00001 0.00000 0.00001 -2.08270 D59 -0.21596 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00001 0.46634 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00001 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00001 -0.00000 0.00001 -0.08940 D76 3.02494 0.00000 0.00001 -0.00000 0.00001 3.02495 D77 1.24998 0.00000 0.00001 -0.00000 0.00001 1.24999 D78 -1.91885 0.00000 0.00001 -0.00000 0.00001 -1.91884 D79 -2.68623 0.00000 0.00001 -0.00000 0.00001 -2.68622 D80 0.42812 0.00000 0.00001 0.00000 0.00001 0.42813 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 -0.00001 -0.00001 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00001 -0.00001 -0.00109 D85 3.13891 -0.00000 -0.00001 -0.00011 -0.00012 3.13879 D86 -0.00270 -0.00000 -0.00001 -0.00011 -0.00012 -0.00282 D87 -0.00353 -0.00000 -0.00001 -0.00012 -0.00012 -0.00366 D88 3.13804 0.00000 -0.00001 -0.00012 -0.00012 3.13792 D89 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D90 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D92 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14136 -0.00000 -0.00000 0.00001 0.00000 -3.14135 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00022 -0.00000 0.00000 0.00000 0.00001 0.00023 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D100 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.812159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736372 5.274843 7.320910 2 9 0 -1.123061 7.876751 3.772075 3 9 0 3.835485 9.718902 3.966029 4 8 0 3.139519 5.676849 4.877753 5 1 0 3.375769 5.429609 3.957703 6 7 0 5.315266 7.409276 0.968801 7 7 0 4.492635 6.003543 2.517654 8 7 0 4.995979 7.113687 3.109395 9 7 0 2.017733 7.547269 8.472104 10 7 0 -0.450903 9.375530 15.436337 11 6 0 4.704447 6.230972 1.235763 12 6 0 5.476661 7.937757 2.169086 13 6 0 4.934620 7.259141 4.554459 14 6 0 3.531349 6.986406 5.059812 15 6 0 2.381305 8.044124 4.921544 16 6 0 1.045412 7.519552 4.568092 17 6 0 0.091961 8.346661 4.105548 18 6 0 0.284436 9.777041 4.191830 19 6 0 1.559796 10.217607 4.181899 20 6 0 2.589971 9.395358 4.385743 21 6 0 3.041182 7.614150 6.291956 22 6 0 2.292237 6.927078 7.364074 23 6 0 1.092778 5.481156 8.897042 24 6 0 1.334482 6.743308 9.357974 25 6 0 0.942930 7.293605 10.668793 26 6 0 0.244914 6.523211 11.605670 27 6 0 -0.115688 7.053200 12.831478 28 6 0 0.219813 8.374858 13.142193 29 6 0 0.916771 9.154794 12.215426 30 6 0 1.272238 8.614011 10.991742 31 6 0 -0.151384 8.928546 14.411447 32 1 0 4.408257 5.522826 0.475182 33 1 0 5.924542 8.893007 2.399445 34 1 0 0.838232 6.466216 4.697946 35 1 0 -0.579219 10.397434 4.425182 36 1 0 3.648549 8.419290 6.691394 37 1 0 0.584090 4.666024 9.389176 38 1 0 -0.023109 5.497367 11.381869 39 1 0 -0.656221 6.448280 13.550038 40 1 0 1.176620 10.179043 12.456507 41 1 0 1.812056 9.211777 10.268480 42 1 0 5.280223 8.255181 4.811207 43 1 0 5.595955 6.520757 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950727 5.293233 0.000000 4 O 2.845952 4.922568 4.201642 0.000000 5 H 3.744694 5.124688 4.313866 0.981547 0.000000 6 N 7.596945 7.037680 4.062943 4.797404 4.076060 7 N 5.585629 6.051324 4.041476 2.740022 1.910636 8 N 5.634114 6.201940 2.977870 2.939053 2.486126 9 N 2.562875 5.662456 5.322116 4.204311 5.168032 10 N 9.352003 11.779353 12.249857 11.749684 12.726852 11 C 6.837591 6.565159 4.513878 4.002517 3.133133 12 C 6.900881 6.791879 3.015782 4.232117 3.728767 13 C 4.671132 6.139142 2.757675 2.414654 2.476554 14 C 3.356181 4.910653 2.958951 1.378990 1.913757 15 C 3.720458 3.691866 2.415063 2.486121 2.958655 16 C 3.618584 2.337415 3.603350 2.806551 3.189200 17 C 4.741171 1.344730 3.989547 4.124537 4.394820 18 C 5.671776 2.401738 3.558696 5.043170 5.339599 19 C 5.857942 3.584032 2.339673 4.857800 5.125714 20 C 5.130543 4.058247 1.353567 3.790961 4.065447 21 C 2.869430 4.874390 3.235867 2.400578 3.214484 22 C 1.743768 5.046642 4.660752 2.909081 3.875541 23 C 1.714927 6.075698 7.056616 4.514658 5.441671 24 C 2.543135 6.206970 6.646972 4.946501 5.920775 25 C 3.989144 7.223095 7.692593 6.401175 7.377799 26 C 4.705533 8.066513 9.026004 7.372919 8.336043 27 C 6.079395 9.152367 10.065482 8.703589 9.673170 28 C 6.767377 9.478953 9.953971 9.170873 10.148370 29 C 6.299369 8.779777 8.768675 8.418916 9.386888 30 C 4.984021 7.642290 7.559871 7.035234 8.002684 31 C 8.196883 10.735300 11.208325 10.596929 11.574288 32 H 7.352853 6.856087 5.488272 4.584326 3.633548 33 H 7.406259 7.251592 2.738694 4.923619 4.573787 34 H 3.017609 2.587183 4.483212 2.439540 2.839297 35 H 6.323617 2.660105 4.490082 6.026421 6.367083 36 H 3.733665 5.620056 3.025153 3.327068 4.060254 37 H 2.444614 6.691409 8.094051 5.282511 6.154464 38 H 4.431330 8.048623 9.365084 7.234498 8.165489 39 H 6.775212 9.892776 11.078159 9.497962 10.455024 40 H 7.123121 9.274074 8.908957 9.031070 9.981134 41 H 4.918673 7.252619 6.638699 6.581627 7.521695 42 H 5.266868 6.498081 2.223527 3.351841 3.512730 43 H 4.665768 6.966123 3.798175 2.600939 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149519 0.000000 10 N 15.697913 14.237319 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200326 14.602163 13 C 3.608930 2.433197 1.453661 4.892769 12.324700 14 C 4.483029 2.890096 2.442430 3.774829 11.368312 15 C 4.963400 3.794782 3.314531 3.603543 10.970639 16 C 5.585581 4.287881 4.230780 4.023367 11.126651 17 C 6.164478 5.232355 5.153827 4.838846 11.390349 18 C 6.426779 5.895005 5.519398 5.128055 11.275676 19 C 5.684566 5.397184 4.753098 5.074078 11.463611 20 C 4.800756 4.314429 3.553021 4.521198 11.461367 21 C 5.792186 4.352715 3.768341 2.409349 9.945693 22 C 7.090187 5.402079 5.044535 1.299122 8.870240 23 C 9.187169 7.247656 7.169170 2.303245 7.766046 24 C 9.309585 7.570413 7.251791 1.377661 6.860225 25 C 10.640515 8.983637 8.579281 2.458656 5.385783 26 C 11.816792 10.045159 9.752331 3.743103 4.826375 27 C 13.051635 11.345193 10.984157 4.878497 3.505834 28 C 13.232063 11.694485 11.182994 5.072195 2.591197 29 C 12.201646 10.805738 10.184589 4.220037 3.506213 30 C 10.874595 9.433751 8.845824 2.835891 4.827376 31 C 14.590997 13.099041 12.550914 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345158 14.520319 34 H 5.902518 4.280468 4.497729 4.099288 11.199956 35 H 7.457923 6.976291 6.602811 5.589738 11.059217 36 H 6.045341 4.895755 4.043622 2.567277 9.705356 37 H 10.040527 8.017699 8.055524 3.346330 7.734262 38 H 11.856882 9.961048 9.810075 4.102910 5.626888 39 H 13.959574 12.182857 11.891054 5.843220 3.488420 40 H 12.520679 11.278810 10.552365 4.848626 3.489105 41 H 10.099779 8.806451 8.111217 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954508 12.124124 43 H 4.151367 2.778089 2.083262 5.080768 12.382822 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719056 4.143497 2.696362 1.568594 0.000000 16 C 5.114038 5.056292 3.897940 2.589578 1.478078 17 C 5.829822 5.736905 4.983529 3.819725 2.449178 18 C 6.391356 5.868020 5.300522 4.368464 2.816441 19 C 5.870418 4.958928 4.503416 3.885668 2.438438 20 C 4.940316 3.920605 3.176360 2.672753 1.468488 21 C 5.499520 4.799410 2.594232 1.467143 1.580615 22 C 6.622651 6.176563 3.871226 2.616972 2.687318 23 C 8.503033 8.397542 6.064570 4.789232 4.902417 24 C 8.808487 8.382389 6.025017 4.833168 4.740239 25 C 10.210790 9.654774 7.302045 6.185059 5.971857 26 C 11.291935 10.882152 8.500265 7.339173 7.180173 27 C 12.584529 12.072424 9.698303 8.585112 8.353680 28 C 12.902374 12.175163 9.860194 8.844149 8.506498 29 C 11.976987 11.099672 8.855904 7.920905 7.521912 30 C 10.613107 9.796619 7.529099 6.552898 6.196943 31 C 14.298764 13.510439 11.216709 10.236577 9.861794 32 H 1.080594 3.137306 4.464565 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054633 4.431265 34 H 5.195158 5.484122 4.174891 2.766663 2.218302 35 H 7.446403 6.914742 6.345708 5.379092 3.814333 36 H 5.972232 4.901544 2.750712 2.174615 2.208851 37 H 9.268470 9.315105 7.001846 5.728342 5.882285 38 H 11.217461 11.003561 8.619539 7.404041 7.348672 39 H 13.432250 13.013718 10.622403 9.482049 9.285698 40 H 12.407172 11.372983 9.224465 8.393377 7.923687 41 H 9.941886 8.980681 6.798031 5.919330 5.502471 42 H 4.148824 2.668360 1.085107 2.174893 2.908685 43 H 3.893027 3.180728 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085128 3.663991 2.647629 22 C 3.118191 4.180242 4.713458 4.635762 3.879627 23 C 4.785093 5.671964 6.422388 6.699601 6.157466 24 C 4.860976 5.630504 6.082366 6.238050 5.773447 25 C 6.105744 6.701437 6.967935 7.142135 6.826919 26 C 7.152691 7.720116 8.096542 8.395823 8.116394 27 C 8.357583 8.823720 9.067686 9.361407 9.172608 28 C 8.656118 9.037594 9.059763 9.245439 9.128773 29 C 7.821271 8.191673 8.072492 8.128997 8.010081 30 C 6.520166 6.991724 6.969017 7.002011 6.781308 31 C 10.015450 10.325181 10.264037 10.451481 10.404214 32 H 5.661055 6.307456 6.994119 6.625289 5.796133 33 H 5.513194 6.101498 5.983724 4.897215 3.913706 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397862 4.405515 3.727519 2.718330 37 H 5.621235 6.458018 7.295525 7.673839 7.171087 38 H 7.187387 7.815150 8.372984 8.753618 8.424269 39 H 9.204267 9.662402 9.977051 10.338306 10.159101 40 H 8.325696 8.618157 8.322409 8.283565 8.230975 41 H 5.995481 6.456693 6.291170 6.174285 5.936787 42 H 4.305100 5.236830 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330671 7.342091 9.051070 9.478484 10.911180 33 H 5.010078 6.458022 8.786662 8.608772 9.785532 34 H 2.951544 3.071606 4.320596 4.694561 6.028810 35 H 4.933438 5.378263 6.852947 6.430188 7.136761 36 H 1.084755 2.125741 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474872 6.207070 7.351738 43 H 3.058583 4.074476 6.036184 6.089145 7.363551 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247120 13.642959 12.775562 11.401231 33 H 11.073783 12.194121 12.174524 11.022693 9.774933 34 H 6.933392 8.210290 8.679324 7.984179 6.664327 35 H 8.200499 9.058950 8.984183 8.029323 7.051822 36 H 6.271360 7.330506 7.305547 6.206328 4.917089 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740913 9.748201 8.641266 7.375074 43 H 8.490027 9.696161 9.919888 8.982759 7.668555 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069484 5.609527 6.086293 0.000000 35 H 10.102780 8.014937 6.976088 4.187844 0.000000 36 H 8.619632 6.899851 4.881124 3.960582 5.188717 37 H 6.628214 9.737435 9.759310 5.031194 7.670956 38 H 4.579060 11.772573 11.295524 6.808481 8.527333 39 H 2.673688 14.051948 13.176450 8.977374 9.943075 40 H 2.673785 13.254281 11.195585 8.607837 8.223919 41 H 4.593419 10.782268 8.884585 6.286278 6.424025 42 H 11.050810 5.198769 2.576540 4.790043 6.250706 43 H 11.275496 4.796828 3.545800 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334082 4.693355 2.450718 0.000000 40 H 6.514883 6.336639 4.950988 4.298106 0.000000 41 H 4.098327 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882820 10.717903 8.887712 43 H 3.195255 6.906437 8.553823 10.580868 9.396855 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011882 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807041556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000096 -0.000071 0.000048 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2463 1664. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000026 -0.000000527 2 9 0.000000653 0.000001920 -0.000000454 3 9 0.000001315 -0.000000100 0.000000685 4 8 -0.000000386 -0.000000020 -0.000000244 5 1 -0.000000393 0.000000152 -0.000000196 6 7 0.000000903 -0.000000040 0.000000430 7 7 0.000000037 -0.000000055 0.000000116 8 7 0.000000384 -0.000000428 0.000000277 9 7 -0.000000293 -0.000000211 0.000000032 10 7 -0.000000726 -0.000000530 0.000000093 11 6 0.000000412 0.000000136 0.000000202 12 6 0.000000907 -0.000000386 0.000000610 13 6 0.000000296 -0.000000644 0.000000367 14 6 0.000000077 -0.000000219 0.000000105 15 6 0.000000519 0.000000305 0.000000141 16 6 0.000000350 0.000000892 -0.000000202 17 6 0.000000691 0.000001370 -0.000000226 18 6 0.000001274 0.000001281 0.000000179 19 6 0.000001483 0.000000805 0.000000433 20 6 0.000001141 0.000000286 0.000000355 21 6 0.000000123 -0.000000225 0.000000133 22 6 -0.000000365 -0.000000163 -0.000000090 23 6 -0.000001178 0.000000062 -0.000000602 24 6 -0.000000671 -0.000000150 -0.000000296 25 6 -0.000000716 -0.000000254 -0.000000258 26 6 -0.000001166 -0.000000178 -0.000000549 27 6 -0.000001208 -0.000000362 -0.000000468 28 6 -0.000000676 -0.000000442 -0.000000226 29 6 -0.000000190 -0.000000466 0.000000038 30 6 -0.000000263 -0.000000461 0.000000029 31 6 -0.000000677 -0.000000625 -0.000000152 32 1 0.000000223 0.000000363 -0.000000024 33 1 0.000001243 -0.000000613 0.000000866 34 1 -0.000000083 0.000000952 -0.000000427 35 1 0.000001512 0.000001548 0.000000087 36 1 0.000000368 -0.000000540 0.000000408 37 1 -0.000001552 0.000000160 -0.000000836 38 1 -0.000001533 0.000000002 -0.000000745 39 1 -0.000001519 -0.000000183 -0.000000668 40 1 0.000000118 -0.000000683 0.000000349 41 1 0.000000087 -0.000000517 0.000000271 42 1 0.000000589 -0.000000809 0.000000632 43 1 -0.000000128 -0.000000958 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000028 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 45 DE= -3.27D-11 DEPred=-2.81D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00050 0.00183 0.00228 0.00342 0.00900 Eigenvalues --- 0.01184 0.01449 0.01542 0.01596 0.01813 Eigenvalues --- 0.01848 0.01910 0.01928 0.02023 0.02074 Eigenvalues --- 0.02120 0.02136 0.02167 0.02172 0.02207 Eigenvalues --- 0.02216 0.02232 0.02236 0.02245 0.02387 Eigenvalues --- 0.02438 0.02524 0.02580 0.02599 0.02664 Eigenvalues --- 0.02837 0.03633 0.04090 0.05249 0.05363 Eigenvalues --- 0.05594 0.05848 0.06248 0.06606 0.07450 Eigenvalues --- 0.07581 0.08176 0.09172 0.10153 0.12550 Eigenvalues --- 0.13047 0.14239 0.15748 0.15874 0.15944 Eigenvalues --- 0.15997 0.16001 0.16004 0.16015 0.16113 Eigenvalues --- 0.16549 0.17835 0.19403 0.20120 0.21122 Eigenvalues --- 0.21975 0.22322 0.22840 0.22893 0.23943 Eigenvalues --- 0.24094 0.24227 0.24382 0.24445 0.24993 Eigenvalues --- 0.25076 0.25658 0.25949 0.26364 0.27253 Eigenvalues --- 0.29188 0.29809 0.30566 0.31912 0.32299 Eigenvalues --- 0.33223 0.33592 0.34407 0.34818 0.35015 Eigenvalues --- 0.35271 0.35338 0.35364 0.35397 0.35468 Eigenvalues --- 0.35483 0.35557 0.35628 0.35827 0.35843 Eigenvalues --- 0.35996 0.36178 0.36559 0.40775 0.42279 Eigenvalues --- 0.42740 0.43308 0.44487 0.46057 0.46395 Eigenvalues --- 0.46912 0.47964 0.48262 0.48594 0.49590 Eigenvalues --- 0.50391 0.51259 0.51690 0.52380 0.53456 Eigenvalues --- 0.54198 0.56351 0.56703 0.59058 0.60839 Eigenvalues --- 0.65059 0.66920 1.35846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.55368669D-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: 0.63277 0.36723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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A40 2.12660 -0.00000 -0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 -0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 -0.00000 0.00000 0.00000 2.11294 A43 2.10980 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 -0.00000 -0.00000 0.00000 0.00000 1.92954 A48 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 -0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 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0.00001 3.04041 D55 -2.52422 0.00000 -0.00000 0.00001 0.00001 -2.52422 D56 0.48889 0.00000 -0.00000 0.00001 0.00001 0.48890 D57 1.18737 0.00000 -0.00000 0.00002 0.00001 1.18739 D58 -2.08270 0.00000 -0.00000 0.00002 0.00001 -2.08268 D59 -0.21595 0.00000 -0.00000 0.00001 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00001 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 -0.00000 0.00003 0.00002 -0.08938 D76 3.02495 0.00000 -0.00000 0.00003 0.00002 3.02498 D77 1.24999 0.00000 -0.00000 0.00002 0.00002 1.25001 D78 -1.91884 0.00000 -0.00000 0.00002 0.00002 -1.91882 D79 -2.68622 0.00000 -0.00000 0.00002 0.00002 -2.68620 D80 0.42813 0.00000 -0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00001 3.13970 D84 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13879 0.00000 0.00004 0.00001 0.00005 3.13884 D86 -0.00282 0.00000 0.00004 0.00001 0.00006 -0.00276 D87 -0.00366 0.00000 0.00005 0.00001 0.00006 -0.00360 D88 3.13792 0.00000 0.00005 0.00002 0.00006 3.13798 D89 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D90 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000047 0.000004 NO Predicted change in Energy=-8.239515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736395 5.274831 7.320914 2 9 0 -1.123064 7.876803 3.772136 3 9 0 3.835505 9.718891 3.966020 4 8 0 3.139511 5.676843 4.877743 5 1 0 3.375750 5.429608 3.957689 6 7 0 5.315258 7.409267 0.968786 7 7 0 4.492609 6.003541 2.517636 8 7 0 4.995972 7.113673 3.109380 9 7 0 2.017746 7.547260 8.472103 10 7 0 -0.450965 9.375549 15.436303 11 6 0 4.704420 6.230972 1.235746 12 6 0 5.476665 7.937740 2.169074 13 6 0 4.934624 7.259121 4.554445 14 6 0 3.531354 6.986395 5.059806 15 6 0 2.381322 8.044126 4.921554 16 6 0 1.045417 7.519571 4.568115 17 6 0 0.091968 8.346696 4.105595 18 6 0 0.284461 9.777073 4.191889 19 6 0 1.559826 10.217623 4.181941 20 6 0 2.589996 9.395360 4.385758 21 6 0 3.041204 7.614137 6.291959 22 6 0 2.292256 6.927066 7.364076 23 6 0 1.092795 5.481146 8.897044 24 6 0 1.334495 6.743300 9.357973 25 6 0 0.942933 7.293600 10.668788 26 6 0 0.244971 6.523187 11.605689 27 6 0 -0.115647 7.053181 12.831491 28 6 0 0.219784 8.374864 13.142174 29 6 0 0.916689 9.154820 12.215383 30 6 0 1.272172 8.614031 10.991706 31 6 0 -0.151431 8.928559 14.411420 32 1 0 4.408216 5.522835 0.475162 33 1 0 5.924562 8.892982 2.399437 34 1 0 0.838228 6.466236 4.697961 35 1 0 -0.579182 10.397474 4.425264 36 1 0 3.648582 8.419267 6.691398 37 1 0 0.584102 4.666016 9.389176 38 1 0 -0.022993 5.497321 11.381915 39 1 0 -0.656137 6.448245 13.550069 40 1 0 1.176485 10.179088 12.456440 41 1 0 1.811950 9.211812 10.268426 42 1 0 5.280237 8.255157 4.811196 43 1 0 5.595957 6.520730 5.014221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950735 5.293230 0.000000 4 O 2.845951 4.922574 4.201642 0.000000 5 H 3.744693 5.124697 4.313860 0.981546 0.000000 6 N 7.596947 7.037709 4.062935 4.797406 4.076061 7 N 5.585626 6.051336 4.041464 2.740020 1.910635 8 N 5.634111 6.201953 2.977864 2.939053 2.486126 9 N 2.562875 5.662419 5.322125 4.204312 5.168033 10 N 9.352004 11.779251 12.249861 11.749687 12.726853 11 C 6.837591 6.565181 4.513866 4.002517 3.133133 12 C 6.900881 6.791903 3.015778 4.232119 3.728768 13 C 4.671127 6.139147 2.757676 2.414654 2.476555 14 C 3.356179 4.910655 2.958954 1.378990 1.913756 15 C 3.720464 3.691867 2.415064 2.486121 2.958653 16 C 3.618593 2.337415 3.603348 2.806553 3.189203 17 C 4.741178 1.344730 3.989545 4.124541 4.394826 18 C 5.671781 2.401739 3.558695 5.043172 5.339604 19 C 5.857945 3.584031 2.339673 4.857800 5.125715 20 C 5.130550 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874385 3.235876 2.400579 3.214484 22 C 1.743768 5.046628 4.660760 2.909081 3.875541 23 C 1.714926 6.075680 7.056624 4.514657 5.441670 24 C 2.543135 6.206932 6.646981 4.946502 5.920775 25 C 3.989144 7.223038 7.692601 6.401177 7.377799 26 C 4.705532 8.066496 9.026018 7.372918 8.336042 27 C 6.079395 9.152331 10.065494 8.703589 9.673169 28 C 6.767377 9.478867 9.953977 9.170875 10.148371 29 C 6.299369 8.779655 8.768674 8.418920 9.386889 30 C 4.984022 7.642176 7.559871 7.035238 8.002686 31 C 8.196883 10.735205 11.208330 10.596931 11.574289 32 H 7.352853 6.856111 5.488258 4.584326 3.633548 33 H 7.406261 7.251617 2.738698 4.923622 4.573789 34 H 3.017620 2.587184 4.483209 2.439542 2.839299 35 H 6.323619 2.660107 4.490082 6.026422 6.367087 36 H 3.733662 5.620050 3.025169 3.327069 4.060254 37 H 2.444614 6.691390 8.094058 5.282510 6.154464 38 H 4.431329 8.048654 9.365103 7.234495 8.165487 39 H 6.775211 9.892764 11.078175 9.497960 10.455023 40 H 7.123122 9.273919 8.908950 9.031075 9.981137 41 H 4.918675 7.252472 6.638692 6.581633 7.521698 42 H 5.266864 6.498082 2.223531 3.351841 3.512730 43 H 4.665760 6.966129 3.798177 2.600941 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630513 6.149522 0.000000 10 N 15.697918 14.237322 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200331 14.602173 13 C 3.608930 2.433198 1.453661 4.892775 12.324717 14 C 4.483032 2.890095 2.442431 3.774831 11.368316 15 C 4.963406 3.794779 3.314531 3.603535 10.970619 16 C 5.585595 4.287883 4.230785 4.023347 11.126605 17 C 6.164502 5.232364 5.153838 4.838814 11.390271 18 C 6.426804 5.895013 5.519408 5.128019 11.275590 19 C 5.684583 5.397186 4.753103 5.074054 11.463552 20 C 4.800762 4.314425 3.553021 4.521190 11.461342 21 C 5.792190 4.352714 3.768341 2.409350 9.945694 22 C 7.090190 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247654 7.169170 2.303245 7.766046 24 C 9.309589 7.570413 7.251793 1.377661 6.860226 25 C 10.640518 8.983637 8.579286 2.458656 5.385783 26 C 11.816795 10.045157 9.752331 3.743103 4.826375 27 C 13.051639 11.345192 10.984159 4.878498 3.505835 28 C 13.232067 11.694487 11.183002 5.072195 2.591197 29 C 12.201651 10.805742 10.184602 4.220038 3.506212 30 C 10.874599 9.433755 8.845836 2.835891 4.827376 31 C 14.591002 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195394 33 H 2.149284 3.226969 2.128905 7.345165 14.520334 34 H 5.902529 4.280468 4.497733 4.099271 11.199915 35 H 7.457951 6.976300 6.602820 5.589692 11.059102 36 H 6.045344 4.895754 4.043623 2.567282 9.705366 37 H 10.040529 8.017697 8.055523 3.346330 7.734262 38 H 11.856885 9.961043 9.810068 4.102910 5.626888 39 H 13.959577 12.182854 11.891052 5.843220 3.488421 40 H 12.520684 11.278816 10.552382 4.848626 3.489105 41 H 10.099784 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124144 43 H 4.151365 2.778093 2.083262 5.080778 12.382853 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611873 1.516224 0.000000 15 C 4.719056 4.143503 2.696360 1.568593 0.000000 16 C 5.114046 5.056305 3.897942 2.589579 1.478079 17 C 5.829840 5.736926 4.983533 3.819727 2.449179 18 C 6.391373 5.868041 5.300523 4.368464 2.816441 19 C 5.870428 4.958944 4.503416 3.885666 2.438436 20 C 4.940316 3.920613 3.176359 2.672753 1.468488 21 C 5.499521 4.799414 2.594231 1.467143 1.580615 22 C 6.622652 6.176566 3.871227 2.616972 2.687317 23 C 8.503033 8.397545 6.064570 4.789232 4.902417 24 C 8.808488 8.382394 6.025021 4.833169 4.740233 25 C 10.210791 9.654780 7.302053 6.185060 5.971846 26 C 11.291935 10.882154 8.500264 7.339173 7.180175 27 C 12.584529 12.072428 9.698305 8.585112 8.353677 28 C 12.902375 12.175171 9.860207 8.844151 8.506482 29 C 11.976987 11.099684 8.855927 7.920910 7.521883 30 C 10.613108 9.796630 7.529121 6.552902 6.196914 31 C 14.298764 13.510448 11.216725 10.236581 9.861775 32 H 1.080594 3.137306 4.464566 4.891815 5.498691 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195164 5.484131 4.174892 2.766663 2.218303 35 H 7.446423 6.914764 6.345707 5.379090 3.814332 36 H 5.972233 4.901547 2.750711 2.174616 2.208852 37 H 9.268470 9.315107 7.001846 5.728341 5.882284 38 H 11.217461 11.003560 8.619527 7.404038 7.348688 39 H 13.432250 13.013720 10.622400 9.482049 9.285702 40 H 12.407172 11.372998 9.224496 8.393383 7.923648 41 H 9.941886 8.980696 6.798064 5.919337 5.502428 42 H 4.148823 2.668359 1.085107 2.174892 2.908681 43 H 3.893029 3.180725 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743637 4.085121 3.663986 2.647630 22 C 3.118184 4.180229 4.713444 4.635753 3.879627 23 C 4.785087 5.671950 6.422374 6.699592 6.157466 24 C 4.860958 5.630474 6.082333 6.238029 5.773442 25 C 6.105717 6.701392 6.967886 7.142104 6.826908 26 C 7.152688 7.720104 8.096528 8.395817 8.116398 27 C 8.357570 8.823692 9.067656 9.361389 9.172606 28 C 8.656078 9.037527 9.059690 9.245391 9.128753 29 C 7.821210 8.191574 8.072383 8.128921 8.010046 30 C 6.520106 6.991629 6.968913 7.001939 6.781274 31 C 10.015406 10.325108 10.263956 10.451427 10.404192 32 H 5.661062 6.307473 6.994137 6.625297 5.796131 33 H 5.513209 6.101520 5.983748 4.897235 3.913718 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477679 4.397857 4.405506 3.727513 2.718333 37 H 5.621229 6.458005 7.295511 7.673830 7.171087 38 H 7.187411 7.815177 8.373009 8.753639 8.424288 39 H 9.204267 9.662395 9.977041 10.338304 10.159107 40 H 8.325616 8.618031 8.322266 8.283463 8.230926 41 H 5.995399 6.456567 6.291029 6.174182 5.936735 42 H 4.305099 5.236830 5.259044 4.253080 2.952703 43 H 4.680182 5.869722 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330671 7.342091 9.051069 9.478482 10.911178 33 H 5.010083 6.458027 8.786666 8.608779 9.785541 34 H 2.951543 3.071601 4.320591 4.694546 6.028786 35 H 4.933427 5.378243 6.852927 6.430145 7.136697 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148380 6.474872 6.207075 7.351747 43 H 3.058581 4.074477 6.036184 6.089152 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642955 12.775557 11.401226 33 H 11.073787 12.194127 12.174537 11.022711 9.774949 34 H 6.933390 8.210279 8.679290 7.984126 6.664274 35 H 8.200477 9.058907 8.984087 8.029182 7.051690 36 H 6.271359 7.330508 7.305556 6.206343 4.917103 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740916 9.748216 8.641292 7.375099 43 H 8.490024 9.696165 9.919913 8.982800 7.668594 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069446 5.609532 6.086304 0.000000 35 H 10.102672 8.014957 6.976113 4.187845 0.000000 36 H 8.619642 6.899851 4.881129 3.960582 5.188704 37 H 6.628214 9.737434 9.759313 5.031189 7.670936 38 H 4.579060 11.772575 11.295523 6.808505 8.527358 39 H 2.673689 14.051948 13.176454 8.977375 9.943058 40 H 2.673786 13.254274 11.195607 8.607768 8.223736 41 H 4.593419 10.782262 8.884606 6.286207 6.423850 42 H 11.050828 5.198768 2.576539 4.790042 6.250700 43 H 11.275524 4.796830 3.545794 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514902 6.336638 4.950989 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882807 10.717900 8.887747 43 H 3.195251 6.906437 8.553800 10.580862 9.396911 41 42 43 41 H 0.000000 42 H 6.536480 0.000000 43 H 7.011940 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814909848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000022 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2115 1792. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000958 0.000000061 -0.000000543 2 9 0.000000652 0.000001928 -0.000000465 3 9 0.000001379 -0.000000077 0.000000655 4 8 -0.000000421 -0.000000048 -0.000000213 5 1 -0.000000391 0.000000076 -0.000000268 6 7 0.000000880 -0.000000087 0.000000541 7 7 0.000000085 -0.000000089 0.000000104 8 7 0.000000452 -0.000000393 0.000000447 9 7 -0.000000250 -0.000000254 0.000000025 10 7 -0.000000664 -0.000000635 -0.000000053 11 6 0.000000391 0.000000145 0.000000094 12 6 0.000000881 -0.000000348 0.000000516 13 6 0.000000287 -0.000000639 0.000000303 14 6 0.000000195 -0.000000056 0.000000135 15 6 0.000000264 0.000000230 0.000000138 16 6 0.000000447 0.000000885 -0.000000182 17 6 0.000000702 0.000001334 -0.000000200 18 6 0.000001252 0.000001229 0.000000105 19 6 0.000001549 0.000000851 0.000000365 20 6 0.000001084 0.000000303 0.000000529 21 6 0.000000105 -0.000000205 0.000000102 22 6 -0.000000424 -0.000000176 -0.000000091 23 6 -0.000001178 0.000000046 -0.000000604 24 6 -0.000000722 -0.000000116 -0.000000323 25 6 -0.000000737 -0.000000250 -0.000000258 26 6 -0.000001171 -0.000000141 -0.000000523 27 6 -0.000001188 -0.000000324 -0.000000503 28 6 -0.000000676 -0.000000453 -0.000000180 29 6 -0.000000217 -0.000000534 0.000000060 30 6 -0.000000254 -0.000000453 0.000000048 31 6 -0.000000722 -0.000000508 -0.000000057 32 1 0.000000221 0.000000353 -0.000000034 33 1 0.000001252 -0.000000611 0.000000862 34 1 -0.000000091 0.000000993 -0.000000427 35 1 0.000001498 0.000001557 0.000000110 36 1 0.000000377 -0.000000531 0.000000404 37 1 -0.000001527 0.000000148 -0.000000826 38 1 -0.000001541 0.000000012 -0.000000755 39 1 -0.000001536 -0.000000166 -0.000000665 40 1 0.000000140 -0.000000695 0.000000373 41 1 0.000000110 -0.000000536 0.000000269 42 1 0.000000605 -0.000000824 0.000000643 43 1 -0.000000139 -0.000001003 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000653 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 0.000000026 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 46 DE= 1.05D-11 DEPred=-8.24D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00197 0.00244 0.00335 0.00899 Eigenvalues --- 0.01197 0.01448 0.01542 0.01594 0.01810 Eigenvalues --- 0.01849 0.01905 0.01932 0.02020 0.02071 Eigenvalues --- 0.02120 0.02143 0.02166 0.02172 0.02206 Eigenvalues --- 0.02217 0.02232 0.02236 0.02246 0.02388 Eigenvalues --- 0.02436 0.02523 0.02582 0.02602 0.02643 Eigenvalues --- 0.02850 0.03635 0.04218 0.05277 0.05381 Eigenvalues --- 0.05614 0.05870 0.06271 0.06614 0.07463 Eigenvalues --- 0.07564 0.08303 0.09172 0.10151 0.12550 Eigenvalues --- 0.13031 0.14379 0.15741 0.15879 0.15945 Eigenvalues --- 0.15997 0.16000 0.16004 0.16015 0.16118 Eigenvalues --- 0.16525 0.17852 0.19398 0.20348 0.21181 Eigenvalues --- 0.21977 0.22313 0.22871 0.22894 0.23954 Eigenvalues --- 0.24109 0.24236 0.24380 0.24433 0.24992 Eigenvalues --- 0.25087 0.25734 0.25944 0.26492 0.27408 Eigenvalues --- 0.29197 0.29860 0.30635 0.31970 0.32264 Eigenvalues --- 0.33228 0.33739 0.34410 0.34870 0.35024 Eigenvalues --- 0.35277 0.35340 0.35362 0.35406 0.35471 Eigenvalues --- 0.35487 0.35576 0.35636 0.35839 0.35854 Eigenvalues --- 0.35997 0.36206 0.36621 0.40781 0.42249 Eigenvalues --- 0.42747 0.43299 0.44441 0.46065 0.46461 Eigenvalues --- 0.46919 0.48066 0.48341 0.48636 0.49610 Eigenvalues --- 0.50427 0.51418 0.51725 0.52351 0.53521 Eigenvalues --- 0.54221 0.56429 0.56714 0.59113 0.60909 Eigenvalues --- 0.65085 0.67276 1.35302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.12999240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44713 0.55287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 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-0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.852075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274837 7.320912 2 9 0 -1.123062 7.876771 3.772103 3 9 0 3.835494 9.718896 3.966026 4 8 0 3.139517 5.676846 4.877749 5 1 0 3.375761 5.429609 3.957696 6 7 0 5.315261 7.409274 0.968794 7 7 0 4.492621 6.003544 2.517645 8 7 0 4.995975 7.113682 3.109388 9 7 0 2.017740 7.547264 8.472104 10 7 0 -0.450933 9.375540 15.436321 11 6 0 4.704432 6.230975 1.235754 12 6 0 5.476663 7.937751 2.169081 13 6 0 4.934623 7.259132 4.554452 14 6 0 3.531352 6.986400 5.059810 15 6 0 2.381313 8.044124 4.921549 16 6 0 1.045415 7.519559 4.568103 17 6 0 0.091965 8.346674 4.105569 18 6 0 0.284447 9.777053 4.191856 19 6 0 1.559809 10.217613 4.181918 20 6 0 2.589982 9.395358 4.385751 21 6 0 3.041193 7.614144 6.291958 22 6 0 2.292247 6.927072 7.364076 23 6 0 1.092785 5.481151 8.897043 24 6 0 1.334489 6.743304 9.357974 25 6 0 0.942932 7.293603 10.668791 26 6 0 0.244938 6.523201 11.605678 27 6 0 -0.115672 7.053193 12.831483 28 6 0 0.219799 8.374861 13.142184 29 6 0 0.916736 9.154805 12.215407 30 6 0 1.272211 8.614019 10.991726 31 6 0 -0.151406 8.928553 14.411434 32 1 0 4.408235 5.522834 0.475172 33 1 0 5.924552 8.892996 2.399442 34 1 0 0.838231 6.466224 4.697955 35 1 0 -0.579202 10.397449 4.425218 36 1 0 3.648565 8.419279 6.691396 37 1 0 0.584094 4.666021 9.389175 38 1 0 -0.023059 5.497347 11.381889 39 1 0 -0.656187 6.448266 13.550050 40 1 0 1.176562 10.179063 12.456477 41 1 0 1.812012 9.211792 10.268457 42 1 0 5.280230 8.255170 4.811202 43 1 0 5.595957 6.520745 5.014231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596947 7.037691 4.062938 4.797405 4.076061 7 N 5.585628 6.051326 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939053 2.486126 9 N 2.562875 5.662440 5.322119 4.204312 5.168033 10 N 9.352004 11.779305 12.249857 11.749686 12.726853 11 C 6.837592 6.565165 4.513871 4.002517 3.133133 12 C 6.900882 6.791890 3.015780 4.232118 3.728768 13 C 4.671131 6.139144 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958653 16 C 3.618586 2.337415 3.603349 2.806552 3.189200 17 C 4.741173 1.344730 3.989546 4.124539 4.394821 18 C 5.671777 2.401738 3.558695 5.043171 5.339599 19 C 5.857943 3.584032 2.339673 4.857800 5.125713 20 C 5.130545 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075688 7.056618 4.514658 5.441671 24 C 2.543135 6.206952 6.646975 4.946502 5.920776 25 C 3.989144 7.223068 7.692595 6.401176 7.377799 26 C 4.705533 8.066503 9.026009 7.372919 8.336043 27 C 6.079395 9.152348 10.065486 8.703590 9.673170 28 C 6.767377 9.478913 9.953972 9.170874 10.148371 29 C 6.299369 8.779722 8.768673 8.418918 9.386888 30 C 4.984022 7.642239 7.559870 7.035236 8.002685 31 C 8.196883 10.735256 11.208326 10.596931 11.574289 32 H 7.352853 6.856093 5.488263 4.584326 3.633548 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017612 2.587183 4.483211 2.439541 2.839297 35 H 6.323617 2.660105 4.490082 6.026422 6.367083 36 H 3.733664 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691397 8.094053 5.282511 6.154465 38 H 4.431330 8.048634 9.365091 7.234497 8.165489 39 H 6.775212 9.892768 11.078165 9.497962 10.455024 40 H 7.123121 9.274005 8.908952 9.031073 9.981136 41 H 4.918674 7.252555 6.638695 6.581630 7.521696 42 H 5.266867 6.498081 2.223528 3.351841 3.512730 43 H 4.665767 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324709 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603539 10.970629 16 C 5.585587 4.287880 4.230782 4.023358 11.126629 17 C 6.164488 5.232355 5.153830 4.838832 11.390313 18 C 6.426788 5.895005 5.519400 5.128039 11.275636 19 C 5.684572 5.397181 4.753099 5.074068 11.463584 20 C 4.800757 4.314424 3.553020 4.521194 11.461355 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878497 3.505835 28 C 13.232065 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805739 10.184594 4.220037 3.506213 30 C 10.874596 9.433752 8.845829 2.835891 4.827376 31 C 14.590999 13.099042 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902524 4.280466 4.497731 4.099280 11.199936 35 H 7.457933 6.976291 6.602813 5.589719 11.059165 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017699 8.055524 3.346330 7.734263 38 H 11.856884 9.961046 9.810073 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488421 40 H 12.520680 11.278812 10.552372 4.848626 3.489105 41 H 10.099780 8.806453 8.111224 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124133 43 H 4.151366 2.778091 2.083262 5.080773 12.382838 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143500 2.696361 1.568594 0.000000 16 C 5.114040 5.056298 3.897941 2.589579 1.478079 17 C 5.829827 5.736914 4.983531 3.819726 2.449178 18 C 6.391359 5.868029 5.300522 4.368464 2.816441 19 C 5.870419 4.958934 4.503416 3.885667 2.438438 20 C 4.940313 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064572 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882153 8.500266 7.339173 7.180173 27 C 12.584529 12.072426 9.698305 8.585112 8.353678 28 C 12.902374 12.175167 9.860201 8.844150 8.506490 29 C 11.976986 11.099677 8.855914 7.920907 7.521898 30 C 10.613107 9.796624 7.529109 6.552900 6.196930 31 C 14.298763 13.510443 11.216717 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195160 5.484127 4.174891 2.766663 2.218302 35 H 7.446407 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882283 38 H 11.217461 11.003561 8.619535 7.404040 7.348678 39 H 13.432250 13.013719 10.622403 9.482049 9.285699 40 H 12.407171 11.372989 9.224479 8.393380 7.923669 41 H 9.941885 8.980687 6.798046 5.919333 5.502452 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647630 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785088 5.671956 6.422380 6.699596 6.157465 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105731 6.701416 6.967913 7.142121 6.826913 26 C 7.152688 7.720109 8.096534 8.395819 8.116395 27 C 8.357576 8.823705 9.067671 9.361398 9.172606 28 C 8.656099 9.037563 9.059729 9.245417 9.128763 29 C 7.821243 8.191629 8.072443 8.128963 8.010064 30 C 6.520139 6.991681 6.968971 7.001979 6.781292 31 C 10.015429 10.325147 10.264000 10.451456 10.404203 32 H 5.661056 6.307459 6.994122 6.625288 5.796129 33 H 5.513202 6.101509 5.983735 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621230 6.458010 7.295517 7.673834 7.171086 38 H 7.187396 7.815160 8.372993 8.753626 8.424276 39 H 9.204265 9.662397 9.977044 10.338304 10.159102 40 H 8.325660 8.618101 8.322346 8.283520 8.230952 41 H 5.995445 6.456638 6.291109 6.174240 5.936764 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320591 4.694553 6.028798 35 H 4.933434 5.378255 6.852937 6.430169 7.136733 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074478 6.036186 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642956 12.775559 11.401227 33 H 11.073786 12.194124 12.174530 11.022701 9.774940 34 H 6.933389 8.210283 8.679307 7.984154 6.664302 35 H 8.200488 9.058929 8.984140 8.029261 7.051764 36 H 6.271360 7.330507 7.305551 6.206334 4.917095 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740915 9.748208 8.641278 7.375085 43 H 8.490028 9.696166 9.919901 8.982779 7.668574 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069465 5.609528 6.086300 0.000000 35 H 10.102731 8.014940 6.976100 4.187844 0.000000 36 H 8.619636 6.899850 4.881127 3.960581 5.188712 37 H 6.628214 9.737435 9.759313 5.031189 7.670945 38 H 4.579060 11.772574 11.295524 6.808489 8.527342 39 H 2.673688 14.051948 13.176453 8.977372 9.943065 40 H 2.673786 13.254277 11.195595 8.607806 8.223839 41 H 4.593419 10.782264 8.884594 6.286246 6.423950 42 H 11.050818 5.198768 2.576540 4.790043 6.250703 43 H 11.275511 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514891 6.336638 4.950989 4.298106 0.000000 41 H 4.098337 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882815 10.717902 8.887727 43 H 3.195254 6.906439 8.553815 10.580868 9.396881 41 42 43 41 H 0.000000 42 H 6.536459 0.000000 43 H 7.011908 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811506634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000944 0.000000130 -0.000000501 2 9 0.000000650 0.000001926 -0.000000458 3 9 0.000001137 -0.000000151 0.000000731 4 8 -0.000000417 0.000000002 -0.000000225 5 1 -0.000000391 0.000000100 -0.000000211 6 7 0.000000878 -0.000000104 0.000000494 7 7 0.000000054 -0.000000060 0.000000069 8 7 0.000000444 -0.000000398 0.000000369 9 7 -0.000000255 -0.000000200 -0.000000108 10 7 -0.000000742 -0.000000545 0.000000090 11 6 0.000000401 0.000000147 0.000000134 12 6 0.000000911 -0.000000385 0.000000569 13 6 0.000000215 -0.000000632 0.000000416 14 6 0.000000045 -0.000000143 0.000000107 15 6 0.000000582 0.000000400 0.000000101 16 6 0.000000361 0.000000891 -0.000000209 17 6 0.000000647 0.000001299 -0.000000202 18 6 0.000001306 0.000001328 0.000000103 19 6 0.000001607 0.000000652 0.000000479 20 6 0.000001213 0.000000408 0.000000321 21 6 0.000000126 -0.000000231 0.000000174 22 6 -0.000000335 -0.000000160 -0.000000140 23 6 -0.000001172 -0.000000011 -0.000000600 24 6 -0.000000733 -0.000000209 -0.000000284 25 6 -0.000000712 -0.000000243 -0.000000258 26 6 -0.000001190 -0.000000199 -0.000000403 27 6 -0.000001071 -0.000000038 -0.000000385 28 6 -0.000000738 -0.000000379 -0.000000031 29 6 -0.000000423 -0.000000657 0.000000255 30 6 -0.000000282 -0.000000340 0.000000100 31 6 -0.000000519 -0.000000793 -0.000000638 32 1 0.000000214 0.000000375 -0.000000036 33 1 0.000001254 -0.000000608 0.000000862 34 1 -0.000000094 0.000000924 -0.000000440 35 1 0.000001481 0.000001580 0.000000143 36 1 0.000000355 -0.000000557 0.000000398 37 1 -0.000001551 0.000000136 -0.000000815 38 1 -0.000001486 -0.000000049 -0.000000750 39 1 -0.000001456 -0.000000203 -0.000000697 40 1 0.000000074 -0.000000701 0.000000288 41 1 0.000000063 -0.000000498 0.000000218 42 1 0.000000608 -0.000000819 0.000000629 43 1 -0.000000113 -0.000000986 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000082 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 47 DE= 4.05D-11 DEPred=-8.85D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00007 0.00094 0.00202 0.00401 0.01011 Eigenvalues --- 0.01203 0.01457 0.01541 0.01766 0.01809 Eigenvalues --- 0.01848 0.01904 0.01927 0.02035 0.02072 Eigenvalues --- 0.02120 0.02140 0.02169 0.02171 0.02207 Eigenvalues --- 0.02218 0.02234 0.02244 0.02277 0.02412 Eigenvalues --- 0.02514 0.02576 0.02591 0.02602 0.02640 Eigenvalues --- 0.03132 0.03780 0.03913 0.05255 0.05440 Eigenvalues --- 0.05649 0.05952 0.06306 0.06614 0.07464 Eigenvalues --- 0.07824 0.08956 0.09521 0.10144 0.12611 Eigenvalues --- 0.13367 0.14085 0.15822 0.15880 0.15940 Eigenvalues --- 0.15997 0.16002 0.16014 0.16112 0.16160 Eigenvalues --- 0.17092 0.17923 0.19576 0.20088 0.21210 Eigenvalues --- 0.22023 0.22450 0.22879 0.22939 0.23956 Eigenvalues --- 0.24088 0.24309 0.24411 0.24699 0.25012 Eigenvalues --- 0.25161 0.25955 0.26057 0.27003 0.27770 Eigenvalues --- 0.29323 0.29961 0.31269 0.32157 0.32559 Eigenvalues --- 0.33283 0.33749 0.34568 0.34971 0.35029 Eigenvalues --- 0.35295 0.35340 0.35400 0.35417 0.35482 Eigenvalues --- 0.35486 0.35597 0.35694 0.35868 0.35915 Eigenvalues --- 0.36000 0.36228 0.36777 0.41161 0.42751 Eigenvalues --- 0.42759 0.43969 0.45759 0.46061 0.46702 Eigenvalues --- 0.47051 0.48062 0.48254 0.49031 0.49594 Eigenvalues --- 0.50644 0.51726 0.52252 0.53287 0.53729 Eigenvalues --- 0.55947 0.56438 0.57442 0.59246 0.61658 Eigenvalues --- 0.65100 0.68172 1.81617 Eigenvalue 1 is 7.46D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.42678 -0.42025 -0.40187 -0.39534 -0.19192 D76 D77 D78 D79 D80 1 -0.18065 -0.15800 -0.14673 -0.12601 -0.11474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.67910554D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17839 0.82161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 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2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 -0.00000 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D37 2.86129 0.00000 -0.00000 0.00000 0.00000 2.86129 D38 1.55269 0.00000 -0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 -0.00000 0.00000 0.00000 0.10077 D44 2.67440 0.00000 -0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 -0.00000 0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 -0.00001 0.00001 -0.00000 -2.85103 D48 0.30502 -0.00000 -0.00000 0.00000 0.00000 0.30502 D49 -0.25557 -0.00000 -0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 D51 2.32410 -0.00000 -0.00001 0.00001 -0.00000 2.32410 D52 -0.80303 -0.00000 -0.00000 0.00001 0.00000 -0.80303 D53 0.02728 0.00000 0.00001 -0.00001 -0.00000 0.02728 D54 3.04040 0.00000 0.00001 -0.00001 -0.00000 3.04040 D55 -2.52422 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-0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-3.169033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274836 7.320910 2 9 0 -1.123059 7.876791 3.772106 3 9 0 3.835506 9.718893 3.966032 4 8 0 3.139511 5.676844 4.877746 5 1 0 3.375751 5.429609 3.957693 6 7 0 5.315260 7.409272 0.968793 7 7 0 4.492613 6.003543 2.517641 8 7 0 4.995974 7.113676 3.109387 9 7 0 2.017742 7.547261 8.472105 10 7 0 -0.450943 9.375543 15.436316 11 6 0 4.704425 6.230976 1.235751 12 6 0 5.476666 7.937745 2.169082 13 6 0 4.934623 7.259123 4.554452 14 6 0 3.531352 6.986397 5.059810 15 6 0 2.381317 8.044125 4.921551 16 6 0 1.045417 7.519567 4.568104 17 6 0 0.091970 8.346688 4.105572 18 6 0 0.284459 9.777066 4.191862 19 6 0 1.559823 10.217620 4.181924 20 6 0 2.589993 9.395360 4.385756 21 6 0 3.041195 7.614140 6.291959 22 6 0 2.292247 6.927069 7.364076 23 6 0 1.092781 5.481151 8.897042 24 6 0 1.334489 6.743302 9.357974 25 6 0 0.942932 7.293601 10.668791 26 6 0 0.244969 6.523188 11.605692 27 6 0 -0.115643 7.053181 12.831496 28 6 0 0.219794 8.374862 13.142182 29 6 0 0.916701 9.154816 12.215391 30 6 0 1.272179 8.614029 10.991712 31 6 0 -0.151414 8.928555 14.411430 32 1 0 4.408222 5.522838 0.475167 33 1 0 5.924560 8.892987 2.399445 34 1 0 0.838228 6.466233 4.697954 35 1 0 -0.579188 10.397465 4.425225 36 1 0 3.648570 8.419272 6.691398 37 1 0 0.584086 4.666022 9.389172 38 1 0 -0.023000 5.497325 11.381916 39 1 0 -0.656135 6.448246 13.550074 40 1 0 1.176503 10.179082 12.456450 41 1 0 1.811957 9.211810 10.268432 42 1 0 5.280236 8.255159 4.811203 43 1 0 5.595954 6.520731 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037690 4.062938 4.797406 4.076062 7 N 5.585628 6.051323 4.041467 2.740021 1.910636 8 N 5.634113 6.201943 2.977866 2.939054 2.486127 9 N 2.562875 5.662438 5.322118 4.204312 5.168032 10 N 9.352004 11.779295 12.249854 11.749686 12.726852 11 C 6.837592 6.565163 4.513870 4.002517 3.133134 12 C 6.900882 6.791889 3.015780 4.232118 3.728769 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618588 2.337415 3.603349 2.806552 3.189199 17 C 4.741175 1.344730 3.989546 4.124539 4.394820 18 C 5.671779 2.401738 3.558696 5.043171 5.339598 19 C 5.857944 3.584032 2.339673 4.857800 5.125712 20 C 5.130546 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046636 4.660754 2.909081 3.875541 23 C 1.714927 6.075690 7.056618 4.514658 5.441670 24 C 2.543135 6.206952 6.646974 4.946501 5.920775 25 C 3.989144 7.223066 7.692594 6.401176 7.377799 26 C 4.705533 8.066524 9.026011 7.372918 8.336042 27 C 6.079395 9.152364 10.065488 8.703589 9.673169 28 C 6.767377 9.478906 9.953970 9.170874 10.148370 29 C 6.299370 8.779694 8.768667 8.418919 9.386889 30 C 4.984022 7.642211 7.559864 7.035237 8.002685 31 C 8.196883 10.735247 11.208323 10.596931 11.574288 32 H 7.352854 6.856090 5.488262 4.584327 3.633548 33 H 7.406261 7.251605 2.738698 4.923622 4.573790 34 H 3.017614 2.587183 4.483212 2.439541 2.839296 35 H 6.323619 2.660105 4.490082 6.026421 6.367082 36 H 3.733664 5.620053 3.025157 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282511 6.154464 38 H 4.431330 8.048677 9.365097 7.234496 8.165488 39 H 6.775211 9.892796 11.078169 9.497960 10.455023 40 H 7.123122 9.273962 8.908943 9.031074 9.981136 41 H 4.918674 7.252506 6.638684 6.581631 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512731 43 H 4.665765 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483031 2.890095 2.442430 3.774830 11.368314 15 C 4.963401 3.794777 3.314530 3.603539 10.970626 16 C 5.585585 4.287878 4.230781 4.023357 11.126624 17 C 6.164486 5.232353 5.153829 4.838831 11.390305 18 C 6.426785 5.895002 5.519399 5.128038 11.275628 19 C 5.684570 5.397179 4.753097 5.074067 11.463577 20 C 4.800756 4.314423 3.553019 4.521193 11.461351 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805740 10.184598 4.220037 3.506213 30 C 10.874596 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902523 4.280465 4.497730 4.099279 11.199931 35 H 7.457931 6.976288 6.602812 5.589717 11.059154 36 H 6.045342 4.895754 4.043622 2.567279 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810068 4.102910 5.626888 39 H 13.959576 12.182855 11.891050 5.843220 3.488420 40 H 12.520680 11.278814 10.552378 4.848626 3.489105 41 H 10.099780 8.806455 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080775 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568594 0.000000 16 C 5.114038 5.056298 3.897941 2.589579 1.478078 17 C 5.829824 5.736913 4.983531 3.819726 2.449178 18 C 6.391356 5.868028 5.300522 4.368464 2.816441 19 C 5.870416 4.958933 4.503416 3.885667 2.438438 20 C 4.940311 3.920608 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971851 26 C 11.291935 10.882152 8.500261 7.339172 7.180179 27 C 12.584529 12.072425 9.698302 8.585112 8.353682 28 C 12.902374 12.175167 9.860203 8.844150 8.506488 29 C 11.976985 11.099679 8.855921 7.920908 7.521890 30 C 10.613106 9.796626 7.529116 6.552901 6.196921 31 C 14.298763 13.510444 11.216720 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484127 4.174892 2.766663 2.218302 35 H 7.446404 6.914750 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882284 38 H 11.217462 11.003558 8.619526 7.404039 7.348690 39 H 13.432250 13.013717 10.622397 9.482048 9.285707 40 H 12.407170 11.372992 9.224490 8.393381 7.923656 41 H 9.941884 8.980691 6.798059 5.919335 5.502435 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663990 2.647629 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785090 5.671958 6.422382 6.699597 6.157465 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105730 6.701415 6.967911 7.142120 6.826912 26 C 7.152701 7.720126 8.096552 8.395832 8.116402 27 C 8.357584 8.823718 9.067685 9.361408 9.172611 28 C 8.656096 9.037558 9.059723 9.245413 9.128760 29 C 7.821228 8.191606 8.072419 8.128945 8.010053 30 C 6.520123 6.991658 6.968945 7.001960 6.781281 31 C 10.015424 10.325140 10.263992 10.451451 10.404200 32 H 5.661053 6.307456 6.994118 6.625285 5.796127 33 H 5.513203 6.101510 5.983735 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718330 37 H 5.621231 6.458011 7.295518 7.673834 7.171086 38 H 7.187420 7.815195 8.373028 8.753651 8.424291 39 H 9.204281 9.662420 9.977068 10.338321 10.159112 40 H 8.325636 8.618065 8.322306 8.283490 8.230935 41 H 5.995416 6.456596 6.291063 6.174205 5.936743 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342090 9.051070 9.478482 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320592 4.694553 6.028797 35 H 4.933434 5.378255 6.852939 6.430169 7.136731 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148380 6.474873 6.207073 7.351744 43 H 3.058583 4.074479 6.036185 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642956 12.775556 11.401225 33 H 11.073784 12.194123 12.174531 11.022704 9.774944 34 H 6.933400 8.210291 8.679303 7.984140 6.664287 35 H 8.200510 9.058946 8.984132 8.029231 7.051734 36 H 6.271357 7.330506 7.305552 6.206338 4.917100 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740911 9.748210 8.641286 7.375093 43 H 8.490020 9.696160 9.919906 8.982792 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069461 5.609526 6.086301 0.000000 35 H 10.102722 8.014936 6.976100 4.187844 0.000000 36 H 8.619638 6.899850 4.881126 3.960581 5.188711 37 H 6.628215 9.737435 9.759313 5.031190 7.670946 38 H 4.579060 11.772577 11.295521 6.808512 8.527384 39 H 2.673689 14.051950 13.176450 8.977387 9.943094 40 H 2.673786 13.254274 11.195600 8.607784 8.223790 41 H 4.593419 10.782261 8.884600 6.286220 6.423895 42 H 11.050821 5.198769 2.576540 4.790044 6.250705 43 H 11.275516 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882805 10.717896 8.887739 43 H 3.195256 6.906439 8.553798 10.580857 9.396901 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011932 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812680159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000021 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000968 0.000000078 -0.000000511 2 9 0.000000590 0.000001910 -0.000000488 3 9 0.000001463 -0.000000048 0.000000641 4 8 -0.000000400 0.000000022 -0.000000248 5 1 -0.000000371 0.000000095 -0.000000208 6 7 0.000000900 -0.000000060 0.000000495 7 7 0.000000052 -0.000000081 0.000000081 8 7 0.000000466 -0.000000388 0.000000385 9 7 -0.000000286 -0.000000240 -0.000000061 10 7 -0.000000723 -0.000000533 0.000000111 11 6 0.000000409 0.000000123 0.000000150 12 6 0.000000865 -0.000000373 0.000000518 13 6 0.000000258 -0.000000620 0.000000360 14 6 -0.000000026 -0.000000236 0.000000135 15 6 0.000000509 0.000000268 0.000000164 16 6 0.000000301 0.000000931 -0.000000215 17 6 0.000000888 0.000001277 -0.000000143 18 6 0.000001357 0.000001388 0.000000131 19 6 0.000001360 0.000000748 0.000000432 20 6 0.000000976 0.000000253 0.000000435 21 6 0.000000130 -0.000000162 0.000000075 22 6 -0.000000330 -0.000000136 -0.000000077 23 6 -0.000001154 0.000000022 -0.000000587 24 6 -0.000000715 -0.000000147 -0.000000291 25 6 -0.000000723 -0.000000263 -0.000000258 26 6 -0.000001191 -0.000000162 -0.000000527 27 6 -0.000001185 -0.000000262 -0.000000449 28 6 -0.000000688 -0.000000416 -0.000000147 29 6 -0.000000229 -0.000000533 0.000000112 30 6 -0.000000248 -0.000000439 0.000000063 31 6 -0.000000629 -0.000000687 -0.000000334 32 1 0.000000221 0.000000368 -0.000000023 33 1 0.000001247 -0.000000616 0.000000877 34 1 -0.000000074 0.000000987 -0.000000438 35 1 0.000001517 0.000001536 0.000000092 36 1 0.000000361 -0.000000563 0.000000424 37 1 -0.000001557 0.000000145 -0.000000819 38 1 -0.000001554 -0.000000003 -0.000000763 39 1 -0.000001526 -0.000000176 -0.000000688 40 1 0.000000131 -0.000000701 0.000000346 41 1 0.000000102 -0.000000521 0.000000262 42 1 0.000000602 -0.000000808 0.000000632 43 1 -0.000000127 -0.000000979 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000653 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 0.000000025 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 48 DE= -2.00D-11 DEPred=-3.17D-11 R= 6.31D-01 Trust test= 6.31D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00078 0.00224 0.00329 0.00899 Eigenvalues --- 0.01250 0.01447 0.01519 0.01582 0.01810 Eigenvalues --- 0.01846 0.01907 0.01928 0.02021 0.02057 Eigenvalues --- 0.02109 0.02120 0.02166 0.02172 0.02206 Eigenvalues --- 0.02217 0.02228 0.02235 0.02247 0.02383 Eigenvalues --- 0.02429 0.02523 0.02570 0.02596 0.02640 Eigenvalues --- 0.02791 0.03263 0.03660 0.05289 0.05444 Eigenvalues --- 0.05658 0.05787 0.06324 0.06546 0.07372 Eigenvalues --- 0.07548 0.08098 0.09193 0.10628 0.12594 Eigenvalues --- 0.12915 0.13848 0.15687 0.15879 0.15939 Eigenvalues --- 0.15991 0.15999 0.16003 0.16015 0.16148 Eigenvalues --- 0.16539 0.17932 0.19411 0.19957 0.21253 Eigenvalues --- 0.21787 0.22034 0.22884 0.22896 0.23962 Eigenvalues --- 0.24055 0.24192 0.24395 0.24417 0.24990 Eigenvalues --- 0.25098 0.25708 0.26017 0.26485 0.27429 Eigenvalues --- 0.29205 0.29816 0.30514 0.32045 0.32357 Eigenvalues --- 0.32926 0.33380 0.34419 0.34915 0.34998 Eigenvalues --- 0.35143 0.35334 0.35347 0.35405 0.35466 Eigenvalues --- 0.35477 0.35602 0.35639 0.35785 0.35868 Eigenvalues --- 0.36002 0.36247 0.36282 0.40730 0.42146 Eigenvalues --- 0.42446 0.42770 0.44377 0.46055 0.46502 Eigenvalues --- 0.46927 0.48080 0.48270 0.48441 0.49552 Eigenvalues --- 0.50397 0.51219 0.51742 0.52187 0.53350 Eigenvalues --- 0.54166 0.56246 0.56704 0.59032 0.60886 Eigenvalues --- 0.65117 0.65942 1.31439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.74092261D-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: 0.87583 0.12417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29525 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.04041 D55 -2.52422 0.00000 0.00000 0.00001 0.00001 -2.52421 D56 0.48890 0.00000 0.00000 0.00001 0.00001 0.48890 D57 1.18738 -0.00000 0.00000 0.00001 0.00001 1.18739 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.733355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736396 5.274828 7.320915 2 9 0 -1.123066 7.876797 3.772140 3 9 0 3.835500 9.718890 3.966015 4 8 0 3.139515 5.676842 4.877742 5 1 0 3.375754 5.429608 3.957687 6 7 0 5.315261 7.409270 0.968786 7 7 0 4.492610 6.003545 2.517636 8 7 0 4.995972 7.113678 3.109380 9 7 0 2.017745 7.547259 8.472102 10 7 0 -0.450960 9.375553 15.436302 11 6 0 4.704423 6.230975 1.235746 12 6 0 5.476667 7.937743 2.169074 13 6 0 4.934624 7.259125 4.554445 14 6 0 3.531355 6.986395 5.059806 15 6 0 2.381321 8.044124 4.921553 16 6 0 1.045417 7.519567 4.568115 17 6 0 0.091966 8.346690 4.105597 18 6 0 0.284458 9.777069 4.191892 19 6 0 1.559822 10.217620 4.181942 20 6 0 2.589993 9.395358 4.385757 21 6 0 3.041203 7.614136 6.291959 22 6 0 2.292256 6.927065 7.364076 23 6 0 1.092795 5.481145 8.897044 24 6 0 1.334494 6.743299 9.357973 25 6 0 0.942931 7.293601 10.668787 26 6 0 0.244960 6.523191 11.605685 27 6 0 -0.115657 7.053187 12.831486 28 6 0 0.219785 8.374866 13.142174 29 6 0 0.916700 9.154817 12.215386 30 6 0 1.272182 8.614027 10.991709 31 6 0 -0.151428 8.928561 14.411419 32 1 0 4.408219 5.522837 0.475163 33 1 0 5.924563 8.892984 2.399437 34 1 0 0.838230 6.466232 4.697962 35 1 0 -0.579186 10.397467 4.425270 36 1 0 3.648581 8.419267 6.691398 37 1 0 0.584104 4.666015 9.389176 38 1 0 -0.023013 5.497329 11.381908 39 1 0 -0.656155 6.448254 13.550062 40 1 0 1.176504 10.179082 12.456446 41 1 0 1.811967 9.211805 10.268432 42 1 0 5.280234 8.255162 4.811195 43 1 0 5.595958 6.520736 5.014221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950737 5.293229 0.000000 4 O 2.845954 4.922576 4.201641 0.000000 5 H 3.744696 5.124699 4.313858 0.981546 0.000000 6 N 7.596950 7.037715 4.062932 4.797407 4.076062 7 N 5.585627 6.051336 4.041458 2.740018 1.910633 8 N 5.634113 6.201954 2.977860 2.939053 2.486126 9 N 2.562876 5.662414 5.322127 4.204314 5.168034 10 N 9.352005 11.779248 12.249862 11.749688 12.726854 11 C 6.837593 6.565185 4.513862 4.002516 3.133132 12 C 6.900884 6.791908 3.015777 4.232119 3.728769 13 C 4.671129 6.139147 2.757674 2.414654 2.476555 14 C 3.356180 4.910655 2.958955 1.378990 1.913756 15 C 3.720465 3.691866 2.415064 2.486121 2.958653 16 C 3.618592 2.337415 3.603347 2.806555 3.189204 17 C 4.741176 1.344729 3.989544 4.124543 4.394827 18 C 5.671778 2.401739 3.558695 5.043174 5.339605 19 C 5.857945 3.584031 2.339673 4.857801 5.125715 20 C 5.130550 4.058246 1.353568 3.790961 4.065445 21 C 2.869431 4.874384 3.235879 2.400580 3.214485 22 C 1.743769 5.046624 4.660763 2.909083 3.875543 23 C 1.714926 6.075675 7.056625 4.514660 5.441673 24 C 2.543135 6.206927 6.646983 4.946504 5.920778 25 C 3.989145 7.223033 7.692602 6.401179 7.377801 26 C 4.705533 8.066484 9.026019 7.372922 8.336046 27 C 6.079396 9.152320 10.065495 8.703593 9.673172 28 C 6.767377 9.478863 9.953978 9.170877 10.148373 29 C 6.299370 8.779657 8.768677 8.418921 9.386890 30 C 4.984022 7.642179 7.559874 7.035239 8.002687 31 C 8.196884 10.735202 11.208331 10.596933 11.574290 32 H 7.352854 6.856114 5.488252 4.584324 3.633546 33 H 7.406264 7.251623 2.738699 4.923622 4.573789 34 H 3.017619 2.587184 4.483209 2.439543 2.839300 35 H 6.323615 2.660106 4.490082 6.026422 6.367088 36 H 3.733662 5.620049 3.025173 3.327069 4.060255 37 H 2.444614 6.691386 8.094060 5.282513 6.154467 38 H 4.431331 8.048636 9.365104 7.234500 8.165491 39 H 6.775213 9.892750 11.078176 9.497964 10.455026 40 H 7.123122 9.273927 8.908954 9.031076 9.981137 41 H 4.918674 7.252480 6.638696 6.581632 7.521698 42 H 5.266865 6.498080 2.223529 3.351841 3.512730 43 H 4.665763 6.966129 3.798176 2.600941 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197098 6.630511 6.149522 0.000000 10 N 15.697917 14.237320 13.665218 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602172 13 C 3.608930 2.433197 1.453661 4.892775 12.324715 14 C 4.483034 2.890093 2.442431 3.774831 11.368315 15 C 4.963407 3.794776 3.314529 3.603534 10.970618 16 C 5.585598 4.287882 4.230785 4.023345 11.126604 17 C 6.164507 5.232362 5.153838 4.838810 11.390268 18 C 6.426809 5.895012 5.519407 5.128014 11.275585 19 C 5.684587 5.397184 4.753102 5.074051 11.463549 20 C 4.800764 4.314421 3.553019 4.521189 11.461341 21 C 5.792191 4.352712 3.768340 2.409349 9.945693 22 C 7.090192 5.402077 5.044536 1.299122 8.870240 23 C 9.187174 7.247654 7.169171 2.303245 7.766048 24 C 9.309590 7.570412 7.251794 1.377661 6.860226 25 C 10.640520 8.983636 8.579286 2.458656 5.385784 26 C 11.816797 10.045158 9.752332 3.743103 4.826376 27 C 13.051641 11.345192 10.984160 4.878498 3.505835 28 C 13.232068 11.694486 11.183001 5.072195 2.591197 29 C 12.201651 10.805739 10.184599 4.220037 3.506212 30 C 10.874599 9.433753 8.845834 2.835891 4.827375 31 C 14.591002 13.099042 12.550921 6.472155 1.157543 32 H 2.150585 2.099975 3.132942 8.588579 16.195393 33 H 2.149284 3.226968 2.128904 7.345166 14.520332 34 H 5.902532 4.280466 4.497733 4.099270 11.199916 35 H 7.457956 6.976298 6.602820 5.589686 11.059095 36 H 6.045346 4.895753 4.043623 2.567280 9.705363 37 H 10.040531 8.017698 8.055525 3.346329 7.734264 38 H 11.856888 9.961045 9.810072 4.102910 5.626889 39 H 13.959580 12.182856 11.891054 5.843220 3.488422 40 H 12.520683 11.278813 10.552378 4.848626 3.489104 41 H 10.099783 8.806453 8.111230 2.457612 5.643983 42 H 3.934574 3.309161 2.068808 4.954513 12.124140 43 H 4.151364 2.778093 2.083262 5.080778 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070649 3.611874 1.516224 0.000000 15 C 4.719056 4.143504 2.696358 1.568592 0.000000 16 C 5.114047 5.056308 3.897942 2.589579 1.478079 17 C 5.829842 5.736930 4.983533 3.819727 2.449179 18 C 6.391375 5.868045 5.300522 4.368464 2.816441 19 C 5.870428 4.958947 4.503415 3.885666 2.438436 20 C 4.940315 3.920614 3.176357 2.672753 1.468488 21 C 5.499520 4.799415 2.594230 1.467143 1.580616 22 C 6.622652 6.176568 3.871228 2.616973 2.687317 23 C 8.503034 8.397547 6.064572 4.789232 4.902416 24 C 8.808488 8.382396 6.025022 4.833169 4.740233 25 C 10.210791 9.654781 7.302053 6.185061 5.971846 26 C 11.291936 10.882157 8.500266 7.339174 7.180173 27 C 12.584530 12.072430 9.698307 8.585113 8.353676 28 C 12.902374 12.175172 9.860206 8.844151 8.506481 29 C 11.976986 11.099683 8.855923 7.920909 7.521885 30 C 10.613106 9.796629 7.529118 6.552901 6.196916 31 C 14.298763 13.510448 11.216724 10.236580 9.861775 32 H 1.080594 3.137306 4.464565 4.891814 5.498690 33 H 3.151066 1.079891 2.879850 4.054639 4.431275 34 H 5.195164 5.484133 4.174892 2.766662 2.218302 35 H 7.446425 6.914768 6.345706 5.379089 3.814331 36 H 5.972233 4.901549 2.750710 2.174616 2.208853 37 H 9.268471 9.315109 7.001848 5.728342 5.882284 38 H 11.217463 11.003563 8.619532 7.404040 7.348684 39 H 13.432252 13.013722 10.622403 9.482050 9.285700 40 H 12.407170 11.372995 9.224491 8.393381 7.923651 41 H 9.941884 8.980694 6.798058 5.919335 5.502432 42 H 4.148823 2.668360 1.085107 2.174892 2.908679 43 H 3.893028 3.180723 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773667 2.379245 1.349347 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743637 4.085120 3.663986 2.647631 22 C 3.118182 4.180227 4.713441 4.635751 3.879626 23 C 4.785084 5.671946 6.422369 6.699589 6.157465 24 C 4.860956 5.630469 6.082328 6.238026 5.773441 25 C 6.105715 6.701388 6.967881 7.142100 6.826907 26 C 7.152683 7.720095 8.096517 8.395810 8.116395 27 C 8.357566 8.823684 9.067646 9.361383 9.172603 28 C 8.656077 9.037524 9.059685 9.245388 9.128752 29 C 7.821212 8.191577 8.072384 8.128922 8.010047 30 C 6.520109 6.991632 6.968914 7.001941 6.781276 31 C 10.015405 10.325105 10.263951 10.451424 10.404191 32 H 5.661063 6.307475 6.994139 6.625297 5.796130 33 H 5.513212 6.101525 5.983752 4.897239 3.913721 34 H 1.081343 2.108063 3.394762 3.854852 3.427233 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397857 4.405506 3.727514 2.718335 37 H 5.621227 6.458001 7.295507 7.673828 7.171086 38 H 7.187402 7.815163 8.372994 8.753629 8.424283 39 H 9.204261 9.662384 9.977028 10.338295 10.159103 40 H 8.325621 8.618037 8.322272 8.283468 8.230929 41 H 5.995404 6.456575 6.291036 6.174188 5.936739 42 H 4.305097 5.236828 5.259041 4.253077 2.952701 43 H 4.680182 5.869722 6.284264 5.536248 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211228 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010084 6.458029 8.786668 8.608780 9.785542 34 H 2.951543 3.071600 4.320589 4.694544 6.028785 35 H 4.933424 5.378238 6.852919 6.430137 7.136689 36 H 1.084755 2.125742 4.475430 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208884 2.944548 38 H 6.306970 4.852585 2.723938 2.737075 2.160597 39 H 8.228596 6.869411 5.064060 4.650091 3.401975 40 H 6.932312 6.144326 5.894656 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759861 4.148380 6.474873 6.207075 7.351746 43 H 3.058580 4.074479 6.036186 6.089154 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642955 12.775556 11.401225 33 H 11.073789 12.194128 12.174536 11.022709 9.774948 34 H 6.933387 8.210276 8.679290 7.984129 6.664277 35 H 8.200462 9.058893 8.984079 8.029182 7.051690 36 H 6.271359 7.330507 7.305553 6.206339 4.917100 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740916 9.748214 8.641287 7.375094 43 H 8.490029 9.696169 9.919912 8.982796 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069446 5.609532 6.086307 0.000000 35 H 10.102665 8.014960 6.976118 4.187844 0.000000 36 H 8.619639 6.899851 4.881131 3.960581 5.188702 37 H 6.628215 9.737435 9.759315 5.031188 7.670929 38 H 4.579059 11.772576 11.295526 6.808498 8.527338 39 H 2.673688 14.051949 13.176456 8.977371 9.943039 40 H 2.673785 13.254273 11.195604 8.607774 8.223742 41 H 4.593419 10.782260 8.884603 6.286213 6.423857 42 H 11.050825 5.198768 2.576539 4.790041 6.250697 43 H 11.275523 4.796829 3.545792 4.768540 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634696 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514897 6.336638 4.950988 4.298105 0.000000 41 H 4.098345 4.790088 4.290025 4.949539 2.475246 42 H 2.494872 7.476197 8.882811 10.717902 8.887740 43 H 3.195251 6.906440 8.553808 10.580868 9.396903 41 42 43 41 H 0.000000 42 H 6.536472 0.000000 43 H 7.011931 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815587424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000013 -0.000010 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2220 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3106 2923. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000924 0.000000423 -0.000000551 2 9 0.000000455 0.000001820 -0.000000561 3 9 0.000000939 -0.000000122 0.000000878 4 8 -0.000000655 0.000000036 0.000000136 5 1 -0.000000322 0.000000121 -0.000000374 6 7 0.000000694 -0.000000393 0.000000623 7 7 0.000000255 -0.000000144 -0.000000024 8 7 0.000000500 -0.000000291 0.000000339 9 7 -0.000000155 -0.000000318 -0.000000107 10 7 -0.000000512 -0.000000989 -0.000000654 11 6 0.000000323 0.000000163 -0.000000248 12 6 0.000000961 -0.000000224 0.000000931 13 6 0.000000166 -0.000000669 0.000000556 14 6 0.000000539 0.000000012 -0.000000032 15 6 0.000000152 0.000000305 0.000000239 16 6 0.000000495 0.000000685 -0.000000151 17 6 0.000000877 0.000001815 -0.000000126 18 6 0.000001078 0.000000894 0.000000063 19 6 0.000001615 0.000000705 0.000000437 20 6 0.000001624 0.000000540 0.000000259 21 6 -0.000000085 -0.000000376 0.000000223 22 6 -0.000000258 -0.000000149 -0.000000274 23 6 -0.000001289 -0.000000054 -0.000000370 24 6 -0.000000753 -0.000000202 -0.000000349 25 6 -0.000000748 -0.000000284 -0.000000209 26 6 -0.000001244 -0.000000149 -0.000000384 27 6 -0.000001087 -0.000000451 -0.000000742 28 6 -0.000000674 -0.000000545 -0.000000264 29 6 -0.000000201 -0.000000612 -0.000000056 30 6 -0.000000217 -0.000000298 0.000000096 31 6 -0.000000871 0.000000023 0.000000702 32 1 0.000000240 0.000000366 -0.000000069 33 1 0.000001261 -0.000000595 0.000000762 34 1 -0.000000114 0.000000950 -0.000000397 35 1 0.000001487 0.000001680 0.000000050 36 1 0.000000372 -0.000000532 0.000000278 37 1 -0.000001561 0.000000087 -0.000000817 38 1 -0.000001543 -0.000000043 -0.000000770 39 1 -0.000001530 -0.000000229 -0.000000633 40 1 0.000000128 -0.000000621 0.000000348 41 1 0.000000059 -0.000000490 0.000000288 42 1 0.000000646 -0.000000875 0.000000624 43 1 -0.000000122 -0.000000969 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000693 RMS 0.000000100 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 49 DE= -1.91D-11 DEPred=-1.73D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00081 0.00246 0.00335 0.00916 Eigenvalues --- 0.01188 0.01440 0.01538 0.01584 0.01814 Eigenvalues --- 0.01847 0.01924 0.01938 0.02029 0.02085 Eigenvalues --- 0.02121 0.02130 0.02166 0.02171 0.02206 Eigenvalues --- 0.02217 0.02234 0.02241 0.02247 0.02367 Eigenvalues --- 0.02445 0.02529 0.02590 0.02607 0.02704 Eigenvalues --- 0.02844 0.03613 0.03986 0.05274 0.05390 Eigenvalues --- 0.05657 0.05877 0.06348 0.06609 0.07426 Eigenvalues --- 0.07639 0.08445 0.09128 0.09895 0.12560 Eigenvalues --- 0.13049 0.14092 0.15463 0.15877 0.15946 Eigenvalues --- 0.15995 0.16000 0.16006 0.16015 0.16132 Eigenvalues --- 0.16493 0.17599 0.19432 0.19708 0.21107 Eigenvalues --- 0.21840 0.22107 0.22795 0.22902 0.23764 Eigenvalues --- 0.23964 0.24215 0.24345 0.24427 0.24988 Eigenvalues --- 0.25070 0.25758 0.25874 0.26123 0.27074 Eigenvalues --- 0.29182 0.29770 0.30314 0.31490 0.32353 Eigenvalues --- 0.33235 0.33369 0.34396 0.34958 0.35032 Eigenvalues --- 0.35290 0.35309 0.35353 0.35416 0.35422 Eigenvalues --- 0.35476 0.35567 0.35618 0.35744 0.35855 Eigenvalues --- 0.36002 0.36187 0.36354 0.40795 0.42286 Eigenvalues --- 0.42760 0.43093 0.43910 0.46047 0.46254 Eigenvalues --- 0.46900 0.47410 0.48165 0.48633 0.49575 Eigenvalues --- 0.50047 0.50641 0.51736 0.52356 0.53206 Eigenvalues --- 0.54344 0.56157 0.56682 0.58868 0.60806 Eigenvalues --- 0.65068 0.66142 1.35906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.00850488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38532 0.61468 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 3.29525 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00001 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 1.97120 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A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 0.00000 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2.76923 -0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 0.00000 0.00000 0.00001 0.00001 -0.23946 D75 -0.08938 -0.00000 -0.00001 -0.00001 -0.00002 -0.08940 D76 3.02498 -0.00000 -0.00001 -0.00001 -0.00002 3.02496 D77 1.25001 -0.00000 -0.00001 -0.00001 -0.00002 1.24999 D78 -1.91882 -0.00000 -0.00001 -0.00001 -0.00001 -1.91884 D79 -2.68620 0.00000 -0.00001 -0.00001 -0.00002 -2.68622 D80 0.42815 -0.00000 -0.00001 -0.00001 -0.00002 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13883 0.00000 0.00001 -0.00001 -0.00000 3.13883 D86 -0.00277 0.00000 0.00001 -0.00001 -0.00000 -0.00278 D87 -0.00361 0.00000 0.00001 -0.00001 -0.00000 -0.00361 D88 3.13797 0.00000 0.00001 -0.00001 -0.00001 3.13796 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.821757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736364 5.274839 7.320909 2 9 0 -1.123052 7.876768 3.772073 3 9 0 3.835504 9.718899 3.966052 4 8 0 3.139514 5.676844 4.877749 5 1 0 3.375758 5.429609 3.957696 6 7 0 5.315259 7.409283 0.968799 7 7 0 4.492619 6.003548 2.517646 8 7 0 4.995974 7.113684 3.109393 9 7 0 2.017737 7.547261 8.472106 10 7 0 -0.450917 9.375540 15.436329 11 6 0 4.704430 6.230983 1.235757 12 6 0 5.476661 7.937755 2.169088 13 6 0 4.934621 7.259128 4.554457 14 6 0 3.531350 6.986398 5.059813 15 6 0 2.381311 8.044124 4.921550 16 6 0 1.045417 7.519559 4.568095 17 6 0 0.091972 8.346672 4.105548 18 6 0 0.284454 9.777051 4.191831 19 6 0 1.559816 10.217614 4.181905 20 6 0 2.589985 9.395358 4.385754 21 6 0 3.041188 7.614141 6.291960 22 6 0 2.292239 6.927070 7.364076 23 6 0 1.092770 5.481154 8.897041 24 6 0 1.334482 6.743304 9.357975 25 6 0 0.942930 7.293602 10.668794 26 6 0 0.244951 6.523196 11.605689 27 6 0 -0.115654 7.053189 12.831495 28 6 0 0.219807 8.374861 13.142190 29 6 0 0.916729 9.154809 12.215405 30 6 0 1.272200 8.614022 10.991723 31 6 0 -0.151394 8.928553 14.411441 32 1 0 4.408232 5.522845 0.475172 33 1 0 5.924550 8.893000 2.399453 34 1 0 0.838230 6.466224 4.697950 35 1 0 -0.579199 10.397448 4.425179 36 1 0 3.648559 8.419276 6.691399 37 1 0 0.584073 4.666026 9.389171 38 1 0 -0.023036 5.497339 11.381906 39 1 0 -0.656158 6.448259 13.550069 40 1 0 1.176549 10.179069 12.456471 41 1 0 1.811990 9.211797 10.268448 42 1 0 5.280232 8.255164 4.811212 43 1 0 5.595953 6.520736 5.014233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247907 0.000000 3 F 5.950724 5.293236 0.000000 4 O 2.845957 4.922566 4.201642 0.000000 5 H 3.744698 5.124678 4.313867 0.981546 0.000000 6 N 7.596949 7.037665 4.062945 4.797405 4.076062 7 N 5.585632 6.051305 4.041474 2.740020 1.910636 8 N 5.634117 6.201928 2.977868 2.939053 2.486127 9 N 2.562876 5.662459 5.322106 4.204313 5.168033 10 N 9.352005 11.779344 12.249838 11.749687 12.726854 11 C 6.837594 6.565139 4.513879 4.002516 3.133133 12 C 6.900884 6.791869 3.015783 4.232117 3.728768 13 C 4.671135 6.139138 2.757672 2.414653 2.476554 14 C 3.356183 4.910651 2.958950 1.378990 1.913756 15 C 3.720459 3.691865 2.415062 2.486122 2.958653 16 C 3.618585 2.337414 3.603351 2.806550 3.189195 17 C 4.741175 1.344730 3.989549 4.124535 4.394812 18 C 5.671780 2.401738 3.558696 5.043169 5.339591 19 C 5.857947 3.584034 2.339673 4.857801 5.125710 20 C 5.130544 4.058246 1.353568 3.790961 4.065444 21 C 2.869431 4.874392 3.235860 2.400579 3.214484 22 C 1.743768 5.046645 4.660745 2.909083 3.875542 23 C 1.714926 6.075700 7.056609 4.514661 5.441674 24 C 2.543136 6.206973 6.646962 4.946504 5.920778 25 C 3.989145 7.223096 7.692580 6.401179 7.377801 26 C 4.705534 8.066544 9.025997 7.372922 8.336047 27 C 6.079397 9.152391 10.065473 8.703593 9.673173 28 C 6.767378 9.478948 9.953955 9.170877 10.148373 29 C 6.299370 8.779747 8.768652 8.418920 9.386889 30 C 4.984022 7.642259 7.559850 7.035237 8.002686 31 C 8.196884 10.735294 11.208307 10.596932 11.574290 32 H 7.352856 6.856063 5.488272 4.584326 3.633548 33 H 7.406262 7.251586 2.738696 4.923619 4.573788 34 H 3.017608 2.587182 4.483215 2.439540 2.839294 35 H 6.323623 2.660103 4.490082 6.026421 6.367075 36 H 3.733665 5.620058 3.025142 3.327069 4.060254 37 H 2.444614 6.691408 8.094044 5.282515 6.154468 38 H 4.431331 8.048682 9.365084 7.234501 8.165493 39 H 6.775213 9.892817 11.078154 9.497965 10.455028 40 H 7.123122 9.274024 8.908929 9.031073 9.981135 41 H 4.918674 7.252563 6.638671 6.581630 7.521696 42 H 5.266870 6.498080 2.223523 3.351840 3.512730 43 H 4.665773 6.966119 3.798172 2.600937 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197091 6.630512 6.149519 0.000000 10 N 15.697909 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200325 14.602160 13 C 3.608930 2.433197 1.453661 4.892771 12.324705 14 C 4.483030 2.890094 2.442430 3.774829 11.368312 15 C 4.963397 3.794776 3.314527 3.603541 10.970632 16 C 5.585575 4.287870 4.230774 4.023366 11.126643 17 C 6.164464 5.232338 5.153816 4.838849 11.390342 18 C 6.426761 5.894987 5.519385 5.128059 11.275669 19 C 5.684551 5.397170 4.753088 5.074081 11.463603 20 C 4.800749 4.314419 3.553015 4.521195 11.461356 21 C 5.792185 4.352712 3.768339 2.409349 9.945692 22 C 7.090187 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247658 7.169172 2.303244 7.766048 24 C 9.309585 7.570414 7.251792 1.377660 6.860226 25 C 10.640514 8.983637 8.579282 2.458656 5.385784 26 C 11.816792 10.045160 9.752330 3.743103 4.826375 27 C 13.051635 11.345193 10.984156 4.878498 3.505834 28 C 13.232060 11.694485 11.182994 5.072195 2.591197 29 C 12.201642 10.805737 10.184590 4.220037 3.506213 30 C 10.874591 9.433751 8.845826 2.835890 4.827376 31 C 14.590994 13.099041 12.550914 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195394 33 H 2.149284 3.226969 2.128904 7.345156 14.520315 34 H 5.902517 4.280462 4.497727 4.099284 11.199946 35 H 7.457904 6.976272 6.602799 5.589746 11.059212 36 H 6.045339 4.895753 4.043621 2.567276 9.705356 37 H 10.040530 8.017702 8.055527 3.346329 7.734264 38 H 11.856885 9.961049 9.810072 4.102910 5.626888 39 H 13.959575 12.182858 11.891051 5.843220 3.488420 40 H 12.520672 11.278809 10.552368 4.848626 3.489105 41 H 10.099773 8.806450 8.111221 2.457612 5.643984 42 H 3.934574 3.309162 2.068808 4.954508 12.124126 43 H 4.151366 2.778088 2.083262 5.080775 12.382836 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070648 3.611870 1.516224 0.000000 15 C 4.719050 4.143495 2.696362 1.568595 0.000000 16 C 5.114028 5.056288 3.897938 2.589578 1.478077 17 C 5.829804 5.736896 4.983526 3.819725 2.449178 18 C 6.391335 5.868008 5.300518 4.368464 2.816441 19 C 5.870401 4.958918 4.503415 3.885670 2.438440 20 C 4.940306 3.920601 3.176359 2.672754 1.468488 21 C 5.499517 4.799409 2.594232 1.467142 1.580616 22 C 6.622651 6.176563 3.871228 2.616973 2.687318 23 C 8.503035 8.397544 6.064573 4.789233 4.902416 24 C 8.808487 8.382389 6.025019 4.833169 4.740237 25 C 10.210789 9.654773 7.302047 6.185059 5.971853 26 C 11.291936 10.882150 8.500262 7.339173 7.180179 27 C 12.584529 12.072422 9.698301 8.585112 8.353683 28 C 12.902372 12.175161 9.860197 8.844149 8.506492 29 C 11.976982 11.099670 8.855912 7.920905 7.521897 30 C 10.613103 9.796618 7.529107 6.552898 6.196928 31 C 14.298761 13.510436 11.216713 10.236577 9.861787 32 H 1.080594 3.137306 4.464564 4.891814 5.498684 33 H 3.151066 1.079891 2.879851 4.054633 4.431264 34 H 5.195153 5.484121 4.174890 2.766663 2.218302 35 H 7.446380 6.914729 6.345706 5.379093 3.814334 36 H 5.972229 4.901542 2.750713 2.174615 2.208851 37 H 9.268473 9.315107 7.001850 5.728343 5.882283 38 H 11.217465 11.003559 8.619532 7.404041 7.348687 39 H 13.432252 13.013715 10.622398 9.482049 9.285706 40 H 12.407165 11.372981 9.224477 8.393377 7.923666 41 H 9.941879 8.980680 6.798046 5.919331 5.502445 42 H 4.148823 2.668361 1.085107 2.174892 2.908686 43 H 3.893026 3.180727 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773671 2.379248 1.349349 0.000000 20 C 2.436712 2.723661 2.344946 1.333757 0.000000 21 C 2.638893 3.743645 4.085132 3.663996 2.647629 22 C 3.118192 4.180246 4.713464 4.635767 3.879627 23 C 4.785092 5.671966 6.422392 6.699604 6.157463 24 C 4.860975 5.630507 6.082370 6.238053 5.773444 25 C 6.105741 6.701439 6.967938 7.142137 6.826914 26 C 7.152706 7.720141 8.096569 8.395841 8.116400 27 C 8.357593 8.823739 9.067708 9.361421 9.172611 28 C 8.656112 9.037590 9.059760 9.245435 9.128764 29 C 7.821250 8.191648 8.072466 8.128975 8.010061 30 C 6.520144 6.991697 6.968990 7.001989 6.781288 31 C 10.015442 10.325176 10.264032 10.451475 10.404204 32 H 5.661043 6.307435 6.994095 6.625270 5.796122 33 H 5.513192 6.101492 5.983715 4.897208 3.913704 34 H 1.081343 2.108062 3.394761 3.854856 3.427234 35 H 3.307877 2.181356 1.088687 2.160303 3.324074 36 H 3.477680 4.397864 4.405519 3.727523 2.718329 37 H 5.621233 6.458018 7.295526 7.673840 7.171084 38 H 7.187418 7.815198 8.373032 8.753652 8.424285 39 H 9.204286 9.662435 9.977085 10.338330 10.159109 40 H 8.325663 8.618115 8.322363 8.283527 8.230946 41 H 5.995442 6.456643 6.291117 6.174242 5.936755 42 H 4.305100 5.236830 5.259047 4.253086 2.952708 43 H 4.680178 5.869716 6.284263 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424743 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539002 1.474580 0.000000 26 C 6.102853 4.727132 3.023479 2.507537 1.399454 27 C 7.283257 5.975494 4.405850 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478748 5.512734 4.953612 3.762284 2.420079 30 C 5.120240 4.128693 3.772897 2.484471 1.398646 31 C 8.823051 7.722864 6.621263 5.702689 4.228241 32 H 6.330667 7.342089 9.051072 9.478483 10.911179 33 H 5.010077 6.458022 8.786662 8.608771 9.785530 34 H 2.951542 3.071604 4.320592 4.694558 6.028805 35 H 4.933444 5.378271 6.852954 6.430196 7.136768 36 H 1.084755 2.125741 4.475430 3.908255 4.940368 37 H 4.931684 3.482981 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723939 2.737075 2.160597 39 H 8.228596 6.869411 5.064061 4.650091 3.401975 40 H 6.932310 6.144326 5.894656 4.629266 3.402394 41 H 4.458238 3.726391 4.039274 2.674030 2.143598 42 H 2.759864 4.148380 6.474872 6.207070 7.351738 43 H 3.058586 4.074481 6.036190 6.089151 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925687 13.247121 13.642956 12.775555 11.401224 33 H 11.073779 12.194116 12.174521 11.022691 9.774932 34 H 6.933403 8.210297 8.679316 7.984158 6.664304 35 H 8.200534 9.058979 8.984183 8.029295 7.051793 36 H 6.271355 7.330503 7.305547 6.206330 4.917092 37 H 2.911535 4.247089 5.288979 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867069 40 H 3.867442 3.403169 2.154235 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740908 9.748201 8.641273 7.375081 43 H 8.490024 9.696162 9.919900 8.982781 7.668577 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461286 4.166536 0.000000 34 H 10.069475 5.609521 6.086294 0.000000 35 H 10.102777 8.014910 6.976079 4.187843 0.000000 36 H 8.619631 6.899848 4.881122 3.960580 5.188724 37 H 6.628216 9.737438 9.759311 5.031189 7.670959 38 H 4.579060 11.772580 11.295519 6.808509 8.527393 39 H 2.673688 14.051952 13.176445 8.977390 9.943120 40 H 2.673785 13.254272 11.195584 8.607806 8.223867 41 H 4.593419 10.782258 8.884585 6.286241 6.423967 42 H 11.050811 5.198768 2.576540 4.790043 6.250707 43 H 11.275509 4.796827 3.545798 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634695 2.242913 0.000000 39 H 8.334077 4.693357 2.450718 0.000000 40 H 6.514887 6.336639 4.950988 4.298105 0.000000 41 H 4.098335 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882808 10.717894 8.887723 43 H 3.195260 6.906444 8.553809 10.580862 9.396884 41 42 43 41 H 0.000000 42 H 6.536457 0.000000 43 H 7.011915 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4810602759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000007 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1155 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 0.000000372 -0.000000483 2 9 0.000000574 0.000001943 -0.000000513 3 9 0.000001166 -0.000000173 0.000000685 4 8 -0.000000631 0.000000150 0.000000176 5 1 -0.000000297 0.000000130 -0.000000371 6 7 0.000000760 -0.000000372 0.000000747 7 7 0.000000134 -0.000000129 -0.000000079 8 7 0.000000450 -0.000000391 0.000000385 9 7 -0.000000205 -0.000000269 -0.000000123 10 7 -0.000000693 -0.000000556 0.000000057 11 6 0.000000371 0.000000183 -0.000000192 12 6 0.000000984 -0.000000128 0.000000625 13 6 0.000000290 -0.000000601 0.000000595 14 6 0.000000062 -0.000000327 -0.000000015 15 6 0.000000683 0.000000340 0.000000166 16 6 0.000000288 0.000000662 -0.000000251 17 6 0.000000795 0.000001546 -0.000000082 18 6 0.000001293 0.000001351 0.000000061 19 6 0.000001288 0.000000436 0.000000601 20 6 0.000001393 0.000000548 0.000000275 21 6 0.000000069 -0.000000213 0.000000130 22 6 -0.000000316 -0.000000048 -0.000000265 23 6 -0.000001322 -0.000000142 -0.000000322 24 6 -0.000000754 -0.000000256 -0.000000389 25 6 -0.000000768 -0.000000390 -0.000000224 26 6 -0.000001284 -0.000000197 -0.000000297 27 6 -0.000001112 -0.000000481 -0.000000738 28 6 -0.000000615 -0.000000372 -0.000000254 29 6 -0.000000201 -0.000000664 -0.000000093 30 6 -0.000000184 -0.000000093 0.000000191 31 6 -0.000000713 -0.000000584 -0.000000159 32 1 0.000000227 0.000000368 -0.000000028 33 1 0.000001276 -0.000000607 0.000000800 34 1 -0.000000061 0.000000957 -0.000000428 35 1 0.000001494 0.000001585 0.000000089 36 1 0.000000378 -0.000000605 0.000000350 37 1 -0.000001558 0.000000131 -0.000000791 38 1 -0.000001553 -0.000000021 -0.000000769 39 1 -0.000001540 -0.000000232 -0.000000666 40 1 0.000000139 -0.000000614 0.000000326 41 1 0.000000061 -0.000000510 0.000000319 42 1 0.000000647 -0.000000827 0.000000611 43 1 -0.000000174 -0.000000898 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000662 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 0.000000087 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 50 DE= 2.14D-11 DEPred=-1.82D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00052 0.00131 0.00197 0.00359 0.00687 Eigenvalues --- 0.01033 0.01466 0.01534 0.01615 0.01810 Eigenvalues --- 0.01846 0.01915 0.01935 0.02013 0.02074 Eigenvalues --- 0.02120 0.02142 0.02167 0.02172 0.02207 Eigenvalues --- 0.02217 0.02233 0.02239 0.02242 0.02358 Eigenvalues --- 0.02410 0.02525 0.02589 0.02610 0.02660 Eigenvalues --- 0.02833 0.03651 0.04214 0.05179 0.05388 Eigenvalues --- 0.05538 0.05859 0.06244 0.06591 0.07156 Eigenvalues --- 0.07510 0.08359 0.09076 0.10025 0.12182 Eigenvalues --- 0.12906 0.14287 0.15747 0.15869 0.15915 Eigenvalues --- 0.15976 0.15998 0.16003 0.16015 0.16131 Eigenvalues --- 0.16579 0.17863 0.19465 0.20041 0.21177 Eigenvalues --- 0.21983 0.22382 0.22655 0.22900 0.23756 Eigenvalues --- 0.23957 0.24162 0.24297 0.24459 0.24923 Eigenvalues --- 0.25017 0.25223 0.25881 0.26303 0.27124 Eigenvalues --- 0.29014 0.29693 0.30396 0.31752 0.32351 Eigenvalues --- 0.33160 0.33622 0.34304 0.34831 0.35015 Eigenvalues --- 0.35253 0.35292 0.35342 0.35406 0.35455 Eigenvalues --- 0.35480 0.35568 0.35626 0.35748 0.35852 Eigenvalues --- 0.36002 0.36201 0.36474 0.40818 0.42078 Eigenvalues --- 0.42297 0.42793 0.44370 0.45996 0.46097 Eigenvalues --- 0.46863 0.47769 0.48274 0.48602 0.49455 Eigenvalues --- 0.49574 0.50858 0.51748 0.52494 0.53435 Eigenvalues --- 0.54154 0.56232 0.56760 0.58662 0.60815 Eigenvalues --- 0.65075 0.66683 1.29399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.54439224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75718 0.24282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00001 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00001 0.00001 2.98694 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 -0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12659 A41 2.05311 0.00000 0.00000 -0.00000 0.00000 2.05311 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10980 -0.00000 -0.00000 -0.00000 -0.00000 2.10980 A44 2.18936 -0.00000 -0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94103 A49 1.98897 -0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 -0.00000 -0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93378 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 -0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 -0.00000 -0.00000 -0.00000 2.12012 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 -0.00001 -0.00001 3.12495 D3 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 -0.00000 -0.00001 -0.00001 3.14028 D5 -0.81330 -0.00000 0.00000 0.00001 0.00001 -0.81329 D6 1.73280 0.00000 0.00000 0.00001 0.00001 1.73280 D7 2.95373 -0.00000 0.00000 0.00001 0.00001 2.95375 D8 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 -0.00000 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 -0.00000 -0.00000 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0.00002 3.04041 D55 -2.52423 0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00001 0.48890 D57 1.18736 0.00000 0.00001 0.00002 0.00002 1.18738 D58 -2.08270 0.00000 0.00001 0.00002 0.00002 -2.08268 D59 -0.21596 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31307 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20423 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00000 -2.48365 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00001 0.00000 2.69839 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00001 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00001 -0.23946 D75 -0.08940 0.00000 0.00001 0.00003 0.00004 -0.08936 D76 3.02496 0.00000 0.00000 0.00002 0.00003 3.02498 D77 1.24999 0.00000 0.00000 0.00002 0.00003 1.25002 D78 -1.91884 0.00000 0.00000 0.00002 0.00002 -1.91882 D79 -2.68622 0.00000 0.00000 0.00002 0.00003 -2.68619 D80 0.42813 0.00000 0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 0.00001 0.00001 3.13970 D84 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 0.00000 0.00000 0.00008 0.00008 3.13891 D86 -0.00278 0.00000 0.00000 0.00008 0.00008 -0.00270 D87 -0.00361 0.00000 0.00000 0.00008 0.00008 -0.00353 D88 3.13796 0.00000 0.00000 0.00008 0.00008 3.13805 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.214397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736394 5.274829 7.320912 2 9 0 -1.123058 7.876853 3.772151 3 9 0 3.835535 9.718885 3.966038 4 8 0 3.139496 5.676841 4.877739 5 1 0 3.375736 5.429605 3.957685 6 7 0 5.315241 7.409257 0.968781 7 7 0 4.492601 6.003527 2.517631 8 7 0 4.995967 7.113659 3.109376 9 7 0 2.017749 7.547257 8.472103 10 7 0 -0.450989 9.375551 15.436292 11 6 0 4.704405 6.230962 1.235741 12 6 0 5.476655 7.937728 2.169069 13 6 0 4.934626 7.259101 4.554442 14 6 0 3.531354 6.986388 5.059806 15 6 0 2.381333 8.044131 4.921556 16 6 0 1.045423 7.519592 4.568121 17 6 0 0.091982 8.346730 4.105607 18 6 0 0.284492 9.777104 4.191905 19 6 0 1.559861 10.217644 4.181956 20 6 0 2.590021 9.395366 4.385770 21 6 0 3.041214 7.614130 6.291962 22 6 0 2.292259 6.927064 7.364076 23 6 0 1.092793 5.481144 8.897042 24 6 0 1.334496 6.743297 9.357972 25 6 0 0.942931 7.293597 10.668786 26 6 0 0.245034 6.523159 11.605716 27 6 0 -0.115590 7.053154 12.831515 28 6 0 0.219770 8.374862 13.142167 29 6 0 0.916612 9.154842 12.215349 30 6 0 1.272102 8.614052 10.991675 31 6 0 -0.151452 8.928558 14.411411 32 1 0 4.408197 5.522826 0.475157 33 1 0 5.924552 8.892969 2.399431 34 1 0 0.838223 6.466260 4.697966 35 1 0 -0.579145 10.397514 4.425278 36 1 0 3.648600 8.419254 6.691401 37 1 0 0.584093 4.666016 9.389170 38 1 0 -0.022869 5.497272 11.381968 39 1 0 -0.656029 6.448198 13.550115 40 1 0 1.176353 10.179130 12.456382 41 1 0 1.811830 9.211853 10.268374 42 1 0 5.280251 8.255133 4.811195 43 1 0 5.595951 6.520701 5.014212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247924 0.000000 3 F 5.950732 5.293233 0.000000 4 O 2.845946 4.922575 4.201641 0.000000 5 H 3.744689 5.124704 4.313863 0.981546 0.000000 6 N 7.596940 7.037700 4.062937 4.797404 4.076058 7 N 5.585623 6.051347 4.041473 2.740022 1.910636 8 N 5.634106 6.201951 2.977865 2.939054 2.486125 9 N 2.562875 5.662406 5.322118 4.204310 5.168031 10 N 9.352003 11.779217 12.249853 11.749685 12.726851 11 C 6.837587 6.565185 4.513875 4.002516 3.133132 12 C 6.900875 6.791891 3.015774 4.232116 3.728765 13 C 4.671122 6.139147 2.757673 2.414655 2.476553 14 C 3.356176 4.910655 2.958952 1.378990 1.913756 15 C 3.720469 3.691865 2.415061 2.486120 2.958654 16 C 3.618600 2.337415 3.603348 2.806553 3.189207 17 C 4.741187 1.344730 3.989546 4.124541 4.394832 18 C 5.671789 2.401737 3.558695 5.043171 5.339607 19 C 5.857954 3.584033 2.339673 4.857803 5.125721 20 C 5.130552 4.058246 1.353568 3.790960 4.065448 21 C 2.869429 4.874385 3.235871 2.400578 3.214483 22 C 1.743768 5.046623 4.660755 2.909079 3.875539 23 C 1.714926 6.075683 7.056620 4.514653 5.441666 24 C 2.543134 6.206924 6.646975 4.946498 5.920772 25 C 3.989144 7.223023 7.692595 6.401174 7.377797 26 C 4.705531 8.066529 9.026020 7.372912 8.336038 27 C 6.079393 9.152352 10.065495 8.703584 9.673165 28 C 6.767375 9.478840 9.953970 9.170873 10.148368 29 C 6.299369 8.779584 8.768659 8.418921 9.386889 30 C 4.984022 7.642105 7.559856 7.035239 8.002686 31 C 8.196882 10.735173 11.208323 10.596929 11.574287 32 H 7.352850 6.856121 5.488269 4.584326 3.633547 33 H 7.406253 7.251597 2.738684 4.923619 4.573785 34 H 3.017626 2.587185 4.483210 2.439541 2.839304 35 H 6.323632 2.660102 4.490082 6.026422 6.367091 36 H 3.733661 5.620048 3.025160 3.327068 4.060253 37 H 2.444615 6.691393 8.094055 5.282506 6.154459 38 H 4.431327 8.048735 9.365112 7.234487 8.165480 39 H 6.775209 9.892813 11.078180 9.497953 10.455017 40 H 7.123122 9.273814 8.908929 9.031078 9.981138 41 H 4.918676 7.252358 6.638667 6.581637 7.521701 42 H 5.266860 6.498082 2.223526 3.351842 3.512729 43 H 4.665752 6.966128 3.798173 2.600941 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630515 6.149523 0.000000 10 N 15.697917 14.237325 13.665225 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200329 14.602175 13 C 3.608930 2.433197 1.453661 4.892778 12.324727 14 C 4.483030 2.890098 2.442431 3.774830 11.368317 15 C 4.963397 3.794782 3.314527 3.603534 10.970615 16 C 5.585586 4.287890 4.230783 4.023339 11.126589 17 C 6.164493 5.232372 5.153835 4.838803 11.390246 18 C 6.426793 5.895020 5.519403 5.128011 11.275568 19 C 5.684576 5.397195 4.753101 5.074050 11.463539 20 C 4.800757 4.314432 3.553019 4.521186 11.461334 21 C 5.792187 4.352716 3.768340 2.409350 9.945696 22 C 7.090186 5.402079 5.044535 1.299122 8.870241 23 C 9.187166 7.247652 7.169167 2.303245 7.766046 24 C 9.309585 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983639 8.579287 2.458657 5.385783 26 C 11.816791 10.045154 9.752325 3.743103 4.826376 27 C 13.051636 11.345190 10.984155 4.878498 3.505836 28 C 13.232066 11.694490 11.183005 5.072195 2.591197 29 C 12.201651 10.805749 10.184612 4.220038 3.506212 30 C 10.874599 9.433762 8.845846 2.835892 4.827375 31 C 14.591001 13.099047 12.550928 6.472156 1.157544 32 H 2.150585 2.099976 3.132943 8.588580 16.195393 33 H 2.149283 3.226969 2.128905 7.345162 14.520337 34 H 5.902522 4.280475 4.497731 4.099262 11.199897 35 H 7.457938 6.976306 6.602816 5.589688 11.059080 36 H 6.045342 4.895756 4.043622 2.567286 9.705373 37 H 10.040522 8.017694 8.055520 3.346330 7.734262 38 H 11.856879 9.961035 9.810056 4.102910 5.626889 39 H 13.959573 12.182850 11.891045 5.843220 3.488424 40 H 12.520686 11.278827 10.552398 4.848627 3.489104 41 H 10.099786 8.806469 8.111252 2.457615 5.643982 42 H 3.934575 3.309162 2.068809 4.954519 12.124155 43 H 4.151366 2.778087 2.083262 5.080783 12.382868 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070650 3.611870 1.516225 0.000000 15 C 4.719055 4.143492 2.696359 1.568592 0.000000 16 C 5.114047 5.056294 3.897941 2.589579 1.478078 17 C 5.829842 5.736913 4.983532 3.819727 2.449177 18 C 6.391374 5.868026 5.300521 4.368463 2.816440 19 C 5.870432 4.958932 4.503416 3.885668 2.438438 20 C 4.940320 3.920603 3.176358 2.672753 1.468487 21 C 5.499521 4.799410 2.594231 1.467142 1.580619 22 C 6.622651 6.176562 3.871227 2.616971 2.687318 23 C 8.503029 8.397540 6.064569 4.789230 4.902420 24 C 8.808486 8.382391 6.025023 4.833168 4.740234 25 C 10.210790 9.654778 7.302056 6.185060 5.971846 26 C 11.291933 10.882149 8.500256 7.339169 7.180189 27 C 12.584527 12.072424 9.698301 8.585110 8.353688 28 C 12.902374 12.175172 9.860215 8.844152 8.506479 29 C 11.976988 11.099689 8.855946 7.920913 7.521868 30 C 10.613109 9.796635 7.529140 6.552906 6.196898 31 C 14.298764 13.510450 11.216734 10.236581 9.861772 32 H 1.080594 3.137306 4.464565 4.891817 5.498693 33 H 3.151066 1.079891 2.879852 4.054632 4.431258 34 H 5.195165 5.484122 4.174892 2.766663 2.218302 35 H 7.446423 6.914748 6.345706 5.379090 3.814333 36 H 5.972233 4.901544 2.750711 2.174615 2.208853 37 H 9.268465 9.315102 7.001844 5.728339 5.882287 38 H 11.217457 11.003549 8.619508 7.404033 7.348714 39 H 13.432247 13.013713 10.622388 9.482045 9.285720 40 H 12.407175 11.373007 9.224524 8.393388 7.923623 41 H 9.941889 8.980706 6.798096 5.919344 5.502396 42 H 4.148824 2.668361 1.085107 2.174893 2.908681 43 H 3.893026 3.180729 1.092691 2.116956 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773671 2.379247 1.349349 0.000000 20 C 2.436711 2.723661 2.344946 1.333758 0.000000 21 C 2.638891 3.743637 4.085121 3.663989 2.647630 22 C 3.118181 4.180226 4.713441 4.635753 3.879624 23 C 4.785088 5.671953 6.422378 6.699598 6.157467 24 C 4.860953 5.630468 6.082331 6.238030 5.773440 25 C 6.105709 6.701381 6.967879 7.142101 6.826904 26 C 7.152708 7.720133 8.096562 8.395844 8.116412 27 C 8.357583 8.823711 9.067681 9.361410 9.172616 28 C 8.656065 9.037507 9.059673 9.245381 9.128747 29 C 7.821172 8.191518 8.072325 8.128881 8.010022 30 C 6.520066 6.991571 6.968854 7.001898 6.781249 31 C 10.015391 10.325084 10.263936 10.451415 10.404185 32 H 5.661067 6.307481 6.994143 6.625307 5.796138 33 H 5.513192 6.101500 5.983723 4.897212 3.913700 34 H 1.081342 2.108064 3.394762 3.854856 3.427233 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477677 4.397854 4.405504 3.727512 2.718330 37 H 5.621231 6.458008 7.295516 7.673836 7.171088 38 H 7.187457 7.815243 8.373078 8.753691 8.424317 39 H 9.204295 9.662436 9.977089 10.338341 10.159127 40 H 8.325560 8.617946 8.322177 8.283398 8.230888 41 H 5.995332 6.456470 6.290926 6.174106 5.936690 42 H 4.305099 5.236830 5.259043 4.253080 2.952704 43 H 4.680181 5.869721 6.284262 5.536249 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424745 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023475 2.507536 1.399454 27 C 7.283258 5.975493 4.405846 3.776805 2.419850 28 C 7.447454 6.306954 5.211226 4.269046 2.794586 29 C 6.478753 5.512735 4.953611 3.762284 2.420079 30 C 5.120244 4.128695 3.772898 2.484472 1.398647 31 C 8.823054 7.722864 6.621260 5.702688 4.228240 32 H 6.330672 7.342090 9.051065 9.478480 10.911176 33 H 5.010077 6.458022 8.786660 8.608775 9.785539 34 H 2.951542 3.071596 4.320590 4.694539 6.028776 35 H 4.933430 5.378245 6.852937 6.430147 7.136694 36 H 1.084755 2.125743 4.475432 3.908262 4.940379 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306968 4.852584 2.723934 2.737074 2.160598 39 H 8.228596 6.869410 5.064056 4.650090 3.401974 40 H 6.932316 6.144328 5.894655 4.629266 3.402394 41 H 4.458246 3.726395 4.039277 2.674032 2.143600 42 H 2.759863 4.148381 6.474872 6.207078 7.351753 43 H 3.058581 4.074479 6.036181 6.089155 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925683 13.247118 13.642954 12.775555 11.401224 33 H 11.073780 12.194122 12.174538 11.022717 9.774955 34 H 6.933406 8.210287 8.679273 7.984088 6.664235 35 H 8.200523 9.058942 8.984071 8.029117 7.051625 36 H 6.271358 7.330508 7.305562 6.206356 4.917118 37 H 2.911531 4.247084 5.288975 5.314829 4.316059 38 H 1.083642 2.128509 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403046 3.867070 40 H 3.867442 3.403170 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390265 2.143683 1.082514 42 H 8.632418 9.740913 9.748226 8.641315 7.375121 43 H 8.490008 9.696156 9.919925 8.982833 7.668628 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461306 4.166536 0.000000 34 H 10.069428 5.609536 6.086291 0.000000 35 H 10.102653 8.014962 6.976087 4.187846 0.000000 36 H 8.619649 6.899852 4.881124 3.960580 5.188705 37 H 6.628212 9.737429 9.759308 5.031188 7.670946 38 H 4.579060 11.772575 11.295510 6.808546 8.527446 39 H 2.673689 14.051947 13.176446 8.977397 9.943121 40 H 2.673786 13.254272 11.195619 8.607715 8.223630 41 H 4.593418 10.782260 8.884618 6.286147 6.423731 42 H 11.050839 5.198769 2.576542 4.790043 6.250700 43 H 11.275539 4.796825 3.545802 4.768538 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.634688 2.242907 0.000000 39 H 8.334078 4.693351 2.450717 0.000000 40 H 6.514920 6.336638 4.950989 4.298107 0.000000 41 H 4.098375 4.790090 4.290026 4.949539 2.475245 42 H 2.494873 7.476196 8.882789 10.717890 8.887780 43 H 3.195253 6.906434 8.553763 10.580839 9.396960 41 42 43 41 H 0.000000 42 H 6.536517 0.000000 43 H 7.011996 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4819696330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000049 0.000041 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2428 2011. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000156 -0.000000645 2 9 0.000000626 0.000001861 -0.000000429 3 9 0.000001177 0.000000056 0.000000665 4 8 -0.000000217 0.000000017 -0.000000358 5 1 -0.000000430 0.000000018 -0.000000298 6 7 0.000000862 -0.000000042 0.000000313 7 7 0.000000102 0.000000078 0.000000210 8 7 0.000000446 -0.000000564 0.000000402 9 7 -0.000000427 -0.000000244 0.000000195 10 7 -0.000000406 -0.000001240 -0.000001305 11 6 0.000000411 0.000000195 0.000000225 12 6 0.000000889 -0.000000528 0.000000770 13 6 0.000000065 -0.000000695 0.000000289 14 6 0.000000524 -0.000000137 -0.000000143 15 6 0.000000161 0.000000046 0.000001041 16 6 0.000000264 0.000001002 -0.000000311 17 6 0.000000880 0.000001176 -0.000000294 18 6 0.000001349 0.000001650 0.000000057 19 6 0.000001351 0.000000345 0.000000455 20 6 0.000001419 0.000000800 0.000000202 21 6 -0.000000261 0.000000061 -0.000000409 22 6 -0.000000285 -0.000000491 0.000000214 23 6 -0.000000960 0.000000312 -0.000000742 24 6 -0.000000661 -0.000000013 -0.000000295 25 6 -0.000000669 -0.000000085 -0.000000303 26 6 -0.000001008 -0.000000008 -0.000000702 27 6 -0.000001185 -0.000000010 -0.000000359 28 6 -0.000000856 -0.000000556 -0.000000028 29 6 -0.000000322 -0.000000560 0.000000335 30 6 -0.000000353 -0.000000900 -0.000000148 31 6 -0.000000856 0.000000127 0.000001107 32 1 0.000000212 0.000000326 -0.000000091 33 1 0.000001263 -0.000000576 0.000000855 34 1 -0.000000156 0.000000910 -0.000000418 35 1 0.000001558 0.000001532 0.000000150 36 1 0.000000394 -0.000000451 0.000000543 37 1 -0.000001550 0.000000136 -0.000000874 38 1 -0.000001554 -0.000000042 -0.000000799 39 1 -0.000001538 -0.000000103 -0.000000642 40 1 0.000000113 -0.000000743 0.000000411 41 1 0.000000167 -0.000000536 0.000000172 42 1 0.000000548 -0.000000851 0.000000630 43 1 0.000000024 -0.000001119 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001394 RMS 0.000000148 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 51 DE= 8.64D-12 DEPred=-2.21D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00180 0.00269 0.00277 0.00686 Eigenvalues --- 0.01218 0.01438 0.01539 0.01545 0.01809 Eigenvalues --- 0.01847 0.01882 0.01916 0.01985 0.02074 Eigenvalues --- 0.02079 0.02120 0.02166 0.02171 0.02207 Eigenvalues --- 0.02217 0.02233 0.02239 0.02244 0.02368 Eigenvalues --- 0.02421 0.02524 0.02588 0.02602 0.02655 Eigenvalues --- 0.02813 0.03661 0.03913 0.05166 0.05397 Eigenvalues --- 0.05577 0.05865 0.06317 0.06589 0.07431 Eigenvalues --- 0.07536 0.08364 0.09192 0.10254 0.12596 Eigenvalues --- 0.13165 0.14242 0.15685 0.15877 0.15949 Eigenvalues --- 0.15991 0.16002 0.16007 0.16017 0.16123 Eigenvalues --- 0.16496 0.17878 0.19471 0.20076 0.21253 Eigenvalues --- 0.21986 0.22327 0.22872 0.22911 0.23938 Eigenvalues --- 0.24096 0.24204 0.24383 0.24445 0.24992 Eigenvalues --- 0.25104 0.25636 0.25909 0.26593 0.27350 Eigenvalues --- 0.29111 0.29814 0.30607 0.31682 0.32038 Eigenvalues --- 0.33205 0.33811 0.34408 0.34872 0.35003 Eigenvalues --- 0.35294 0.35341 0.35351 0.35394 0.35473 Eigenvalues --- 0.35486 0.35572 0.35629 0.35753 0.35855 Eigenvalues --- 0.36000 0.36170 0.36557 0.40631 0.41956 Eigenvalues --- 0.42524 0.42854 0.44316 0.46064 0.46379 Eigenvalues --- 0.46898 0.47967 0.48240 0.48665 0.49612 Eigenvalues --- 0.50549 0.51244 0.51739 0.52380 0.53424 Eigenvalues --- 0.54339 0.56351 0.56756 0.58934 0.60841 Eigenvalues --- 0.65108 0.67090 1.35501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.64772153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21558 0.78442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79317 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98694 -0.00000 -0.00000 -0.00000 -0.00001 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 -0.00000 0.00000 -0.00000 2.03131 A27 2.15131 -0.00000 -0.00000 0.00000 -0.00000 2.15131 A28 1.94738 -0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 -0.00000 0.00000 2.08071 A30 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 -0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 0.00000 -0.00000 0.00000 2.07235 A36 2.08718 0.00000 -0.00000 0.00000 -0.00000 2.08718 A37 2.03577 -0.00000 0.00000 -0.00001 -0.00000 2.03576 A38 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 -0.00000 0.00000 0.00000 2.17162 A40 2.12659 0.00000 0.00000 0.00001 0.00001 2.12660 A41 2.05311 0.00000 -0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 -0.00000 0.00000 0.00000 2.11294 A43 2.10980 -0.00000 0.00000 -0.00001 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 0.00000 2.18936 A45 2.02613 0.00000 -0.00000 0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92955 A48 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 0.00000 -0.00000 2.09910 A52 1.93378 0.00000 0.00000 -0.00000 0.00000 1.93379 A53 2.10016 -0.00000 -0.00000 0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 -0.00000 0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 -0.00000 0.00000 2.21195 A58 2.12012 0.00000 0.00000 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3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 0.00000 -0.00000 -0.00000 -0.00000 0.00911 D2 3.12495 0.00000 0.00001 -0.00000 0.00001 3.12496 D3 -0.00771 -0.00000 -0.00000 0.00000 0.00000 -0.00771 D4 3.14028 -0.00000 0.00001 -0.00000 0.00001 3.14029 D5 -0.81329 -0.00000 -0.00001 -0.00000 -0.00001 -0.81330 D6 1.73280 0.00000 -0.00001 0.00000 -0.00001 1.73280 D7 2.95375 -0.00000 -0.00001 -0.00000 -0.00001 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 -0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 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-0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00001 -0.00001 2.86128 D38 1.55268 0.00000 0.00001 -0.00001 -0.00000 1.55268 D39 -0.03781 0.00000 -0.00001 0.00000 -0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00001 -2.56360 D41 2.45000 -0.00000 -0.00001 0.00001 -0.00000 2.45000 D42 -0.07580 0.00000 0.00000 0.00001 0.00001 -0.07579 D43 0.10076 0.00000 0.00001 -0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36221 0.00000 0.00001 -0.00000 0.00000 -2.36220 D46 0.21143 0.00000 -0.00000 -0.00000 -0.00000 0.21143 D47 -2.85104 0.00000 0.00002 -0.00001 0.00000 -2.85104 D48 0.30501 0.00000 0.00001 -0.00001 0.00000 0.30502 D49 -0.25557 -0.00000 0.00001 -0.00001 -0.00001 -0.25558 D50 2.90048 -0.00000 0.00000 -0.00001 -0.00001 2.90048 D51 2.32409 -0.00000 0.00002 -0.00001 0.00000 2.32409 D52 -0.80304 -0.00000 0.00001 -0.00001 0.00000 -0.80304 D53 0.02729 -0.00000 -0.00002 0.00002 0.00000 0.02729 D54 3.04041 -0.00000 -0.00002 0.00001 -0.00000 3.04041 D55 -2.52422 0.00000 -0.00001 0.00002 0.00001 -2.52421 D56 0.48890 -0.00000 -0.00001 0.00001 0.00001 0.48890 D57 1.18738 0.00000 -0.00002 0.00002 0.00001 1.18739 D58 -2.08268 -0.00000 -0.00002 0.00002 -0.00000 -2.08268 D59 -0.21595 -0.00000 -0.00001 0.00001 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00001 0.00000 -0.00000 -2.56736 D61 2.31307 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00001 0.00001 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00001 2.69838 D73 2.76924 -0.00000 0.00001 -0.00002 -0.00001 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00001 -0.00000 -0.23947 D75 -0.08936 -0.00000 -0.00003 0.00001 -0.00002 -0.08938 D76 3.02498 -0.00000 -0.00002 0.00001 -0.00001 3.02497 D77 1.25002 -0.00000 -0.00002 0.00001 -0.00001 1.25001 D78 -1.91882 0.00000 -0.00002 0.00001 -0.00001 -1.91882 D79 -2.68619 -0.00000 -0.00002 0.00001 -0.00001 -2.68620 D80 0.42815 -0.00000 -0.00002 0.00001 -0.00001 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13891 -0.00000 -0.00006 -0.00000 -0.00006 3.13884 D86 -0.00270 -0.00000 -0.00006 -0.00000 -0.00006 -0.00276 D87 -0.00353 -0.00000 -0.00007 -0.00000 -0.00007 -0.00360 D88 3.13805 -0.00000 -0.00007 -0.00000 -0.00007 3.13798 D89 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 -0.00000 0.00000 0.00000 0.00001 3.14141 D100 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.264008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736389 5.274832 7.320912 2 9 0 -1.123065 7.876800 3.772131 3 9 0 3.835502 9.718890 3.966014 4 8 0 3.139511 5.676844 4.877743 5 1 0 3.375749 5.429609 3.957688 6 7 0 5.315264 7.409267 0.968789 7 7 0 4.492609 6.003543 2.517637 8 7 0 4.995974 7.113674 3.109382 9 7 0 2.017744 7.547260 8.472103 10 7 0 -0.450958 9.375547 15.436306 11 6 0 4.704422 6.230974 1.235747 12 6 0 5.476672 7.937739 2.169077 13 6 0 4.934624 7.259122 4.554447 14 6 0 3.531353 6.986396 5.059806 15 6 0 2.381320 8.044126 4.921553 16 6 0 1.045416 7.519570 4.568112 17 6 0 0.091967 8.346693 4.105591 18 6 0 0.284459 9.777072 4.191885 19 6 0 1.559823 10.217621 4.181938 20 6 0 2.589994 9.395360 4.385756 21 6 0 3.041201 7.614138 6.291958 22 6 0 2.292253 6.927067 7.364076 23 6 0 1.092790 5.481147 8.897043 24 6 0 1.334493 6.743301 9.357973 25 6 0 0.942932 7.293601 10.668788 26 6 0 0.244971 6.523187 11.605690 27 6 0 -0.115645 7.053181 12.831492 28 6 0 0.219787 8.374864 13.142176 29 6 0 0.916692 9.154819 12.215384 30 6 0 1.272174 8.614031 10.991707 31 6 0 -0.151426 8.928558 14.411423 32 1 0 4.408217 5.522838 0.475163 33 1 0 5.924571 8.892979 2.399440 34 1 0 0.838228 6.466235 4.697959 35 1 0 -0.579185 10.397471 4.425260 36 1 0 3.648579 8.419268 6.691398 37 1 0 0.584097 4.666018 9.389174 38 1 0 -0.022994 5.497322 11.381916 39 1 0 -0.656136 6.448246 13.550071 40 1 0 1.176489 10.179087 12.456442 41 1 0 1.811951 9.211812 10.268427 42 1 0 5.280236 8.255159 4.811197 43 1 0 5.595956 6.520732 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950736 5.293229 0.000000 4 O 2.845952 4.922574 4.201641 0.000000 5 H 3.744694 5.124695 4.313858 0.981547 0.000000 6 N 7.596949 7.037712 4.062932 4.797407 4.076062 7 N 5.585626 6.051333 4.041459 2.740019 1.910634 8 N 5.634112 6.201954 2.977862 2.939054 2.486127 9 N 2.562875 5.662422 5.322129 4.204313 5.168033 10 N 9.352004 11.779260 12.249866 11.749687 12.726853 11 C 6.837592 6.565180 4.513861 4.002517 3.133133 12 C 6.900883 6.791908 3.015778 4.232120 3.728769 13 C 4.671128 6.139148 2.757677 2.414654 2.476556 14 C 3.356180 4.910655 2.958955 1.378990 1.913756 15 C 3.720463 3.691867 2.415064 2.486121 2.958652 16 C 3.618591 2.337415 3.603347 2.806554 3.189201 17 C 4.741176 1.344730 3.989544 4.124541 4.394824 18 C 5.671779 2.401739 3.558695 5.043173 5.339603 19 C 5.857943 3.584030 2.339673 4.857799 5.125713 20 C 5.130549 4.058247 1.353567 3.790961 4.065444 21 C 2.869431 4.874385 3.235878 2.400579 3.214484 22 C 1.743768 5.046628 4.660763 2.909082 3.875541 23 C 1.714927 6.075680 7.056626 4.514658 5.441671 24 C 2.543135 6.206935 6.646984 4.946502 5.920776 25 C 3.989144 7.223043 7.692604 6.401177 7.377799 26 C 4.705533 8.066501 9.026022 7.372919 8.336043 27 C 6.079395 9.152337 10.065499 8.703590 9.673170 28 C 6.767377 9.478875 9.953981 9.170875 10.148371 29 C 6.299369 8.779663 8.768679 8.418920 9.386889 30 C 4.984022 7.642183 7.559876 7.035238 8.002686 31 C 8.196883 10.735214 11.208335 10.596932 11.574289 32 H 7.352853 6.856107 5.488251 4.584326 3.633547 33 H 7.406264 7.251625 2.738703 4.923624 4.573791 34 H 3.017618 2.587184 4.483209 2.439542 2.839297 35 H 6.323616 2.660107 4.490082 6.026422 6.367086 36 H 3.733662 5.620051 3.025173 3.327069 4.060254 37 H 2.444614 6.691390 8.094060 5.282511 6.154465 38 H 4.431329 8.048658 9.365107 7.234496 8.165488 39 H 6.775211 9.892770 11.078179 9.497961 10.455024 40 H 7.123122 9.273928 8.908956 9.031076 9.981137 41 H 4.918674 7.252478 6.638696 6.581633 7.521698 42 H 5.266865 6.498082 2.223533 3.351841 3.512731 43 H 4.665761 6.966129 3.798178 2.600941 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630512 6.149522 0.000000 10 N 15.697918 14.237320 13.665219 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200332 14.602173 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483033 2.890093 2.442431 3.774831 11.368316 15 C 4.963408 3.794777 3.314532 3.603535 10.970621 16 C 5.585597 4.287881 4.230786 4.023349 11.126609 17 C 6.164505 5.232361 5.153839 4.838816 11.390278 18 C 6.426807 5.895011 5.519409 5.128022 11.275596 19 C 5.684586 5.397183 4.753104 5.074055 11.463557 20 C 4.800763 4.314422 3.553022 4.521192 11.461346 21 C 5.792190 4.352713 3.768341 2.409350 9.945694 22 C 7.090191 5.402077 5.044536 1.299122 8.870241 23 C 9.187173 7.247654 7.169170 2.303245 7.766047 24 C 9.309590 7.570412 7.251793 1.377661 6.860226 25 C 10.640519 8.983636 8.579286 2.458656 5.385783 26 C 11.816796 10.045156 9.752331 3.743103 4.826375 27 C 13.051640 11.345191 10.984158 4.878498 3.505835 28 C 13.232068 11.694486 11.183001 5.072195 2.591197 29 C 12.201651 10.805741 10.184601 4.220037 3.506213 30 C 10.874600 9.433754 8.845835 2.835891 4.827376 31 C 14.591002 13.099042 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345168 14.520335 34 H 5.902531 4.280466 4.497734 4.099273 11.199920 35 H 7.457955 6.976297 6.602822 5.589694 11.059110 36 H 6.045345 4.895753 4.043623 2.567281 9.705364 37 H 10.040530 8.017697 8.055524 3.346330 7.734262 38 H 11.856886 9.961043 9.810069 4.102910 5.626888 39 H 13.959578 12.182854 11.891052 5.843220 3.488421 40 H 12.520684 11.278815 10.552381 4.848626 3.489105 41 H 10.099784 8.806456 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124141 43 H 4.151365 2.778095 2.083262 5.080775 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611874 1.516224 0.000000 15 C 4.719056 4.143506 2.696360 1.568593 0.000000 16 C 5.114046 5.056309 3.897942 2.589579 1.478079 17 C 5.829838 5.736930 4.983534 3.819727 2.449179 18 C 6.391372 5.868046 5.300524 4.368465 2.816442 19 C 5.870426 4.958948 4.503416 3.885666 2.438436 20 C 4.940314 3.920616 3.176359 2.672753 1.468488 21 C 5.499520 4.799415 2.594231 1.467143 1.580614 22 C 6.622652 6.176568 3.871227 2.616973 2.687316 23 C 8.503034 8.397546 6.064571 4.789232 4.902416 24 C 8.808488 8.382395 6.025021 4.833169 4.740233 25 C 10.210791 9.654781 7.302051 6.185060 5.971847 26 C 11.291936 10.882156 8.500263 7.339173 7.180176 27 C 12.584530 12.072429 9.698304 8.585112 8.353678 28 C 12.902375 12.175172 9.860205 8.844151 8.506483 29 C 11.976987 11.099684 8.855924 7.920909 7.521884 30 C 10.613107 9.796630 7.529119 6.552902 6.196915 31 C 14.298764 13.510449 11.216723 10.236580 9.861777 32 H 1.080594 3.137306 4.464566 4.891814 5.498690 33 H 3.151066 1.079891 2.879851 4.054639 4.431279 34 H 5.195163 5.484134 4.174892 2.766663 2.218303 35 H 7.446422 6.914770 6.345708 5.379090 3.814332 36 H 5.972233 4.901548 2.750710 2.174616 2.208852 37 H 9.268471 9.315109 7.001847 5.728342 5.882284 38 H 11.217462 11.003561 8.619527 7.404039 7.348688 39 H 13.432251 13.013721 10.622399 9.482049 9.285703 40 H 12.407171 11.372998 9.224494 8.393383 7.923649 41 H 9.941885 8.980696 6.798062 5.919337 5.502429 42 H 4.148823 2.668359 1.085107 2.174892 2.908681 43 H 3.893030 3.180724 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333756 0.000000 21 C 2.638891 3.743637 4.085121 3.663985 2.647630 22 C 3.118184 4.180230 4.713444 4.635752 3.879627 23 C 4.785086 5.671950 6.422373 6.699591 6.157466 24 C 4.860959 5.630476 6.082335 6.238029 5.773443 25 C 6.105719 6.701396 6.967890 7.142106 6.826910 26 C 7.152691 7.720108 8.096532 8.395819 8.116401 27 C 8.357573 8.823697 9.067661 9.361392 9.172608 28 C 8.656082 9.037533 9.059695 9.245394 9.128756 29 C 7.821213 8.191580 8.072389 8.128925 8.010049 30 C 6.520110 6.991634 6.968918 7.001942 6.781277 31 C 10.015410 10.325114 10.263962 10.451431 10.404195 32 H 5.661060 6.307470 6.994134 6.625294 5.796128 33 H 5.513216 6.101529 5.983757 4.897244 3.913725 34 H 1.081342 2.108063 3.394762 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477680 4.397858 4.405508 3.727514 2.718334 37 H 5.621229 6.458004 7.295510 7.673829 7.171087 38 H 7.187413 7.815180 8.373012 8.753640 8.424290 39 H 9.204270 9.662399 9.977046 10.338306 10.159110 40 H 8.325620 8.618037 8.322274 8.283468 8.230929 41 H 5.995402 6.456572 6.291034 6.174185 5.936738 42 H 4.305099 5.236830 5.259045 4.253080 2.952704 43 H 4.680182 5.869722 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010085 6.458030 8.786668 8.608781 9.785543 34 H 2.951543 3.071601 4.320591 4.694547 6.028789 35 H 4.933426 5.378243 6.852925 6.430146 7.136700 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759862 4.148380 6.474873 6.207074 7.351746 43 H 3.058580 4.074477 6.036184 6.089150 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642955 12.775556 11.401225 33 H 11.073789 12.194129 12.174538 11.022712 9.774951 34 H 6.933393 8.210283 8.679293 7.984130 6.664278 35 H 8.200481 9.058912 8.984093 8.029189 7.051696 36 H 6.271358 7.330507 7.305554 6.206341 4.917102 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740914 9.748214 8.641290 7.375096 43 H 8.490021 9.696162 9.919909 8.982796 7.668591 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461305 4.166536 0.000000 34 H 10.069450 5.609530 6.086310 0.000000 35 H 10.102679 8.014955 6.976123 4.187845 0.000000 36 H 8.619640 6.899850 4.881131 3.960582 5.188704 37 H 6.628214 9.737434 9.759316 5.031189 7.670934 38 H 4.579060 11.772576 11.295525 6.808507 8.527360 39 H 2.673688 14.051949 13.176456 8.977379 9.943062 40 H 2.673786 13.254273 11.195608 8.607773 8.223744 41 H 4.593419 10.782260 8.884607 6.286210 6.423855 42 H 11.050825 5.198768 2.576539 4.790042 6.250701 43 H 11.275520 4.796832 3.545792 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514900 6.336638 4.950989 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882807 10.717899 8.887744 43 H 3.195250 6.906437 8.553798 10.580859 9.396906 41 42 43 41 H 0.000000 42 H 6.536477 0.000000 43 H 7.011936 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813606117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000047 -0.000040 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2159 361. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000099 -0.000000536 2 9 0.000000623 0.000001866 -0.000000481 3 9 0.000001260 -0.000000127 0.000000763 4 8 -0.000000464 -0.000000073 -0.000000239 5 1 -0.000000380 0.000000109 -0.000000184 6 7 0.000000879 -0.000000077 0.000000388 7 7 0.000000119 -0.000000070 0.000000079 8 7 0.000000421 -0.000000331 0.000000360 9 7 -0.000000237 -0.000000288 -0.000000070 10 7 -0.000000646 -0.000000656 -0.000000118 11 6 0.000000374 0.000000090 0.000000190 12 6 0.000000882 -0.000000437 0.000000664 13 6 0.000000205 -0.000000690 0.000000353 14 6 0.000000161 0.000000057 0.000000130 15 6 0.000000369 0.000000283 -0.000000156 16 6 0.000000441 0.000000944 -0.000000135 17 6 0.000000694 0.000001503 -0.000000186 18 6 0.000001242 0.000000946 0.000000197 19 6 0.000001700 0.000000978 0.000000320 20 6 0.000001071 0.000000270 0.000000459 21 6 0.000000115 -0.000000423 0.000000374 22 6 -0.000000346 -0.000000089 -0.000000128 23 6 -0.000001163 0.000000039 -0.000000605 24 6 -0.000000726 -0.000000112 -0.000000285 25 6 -0.000000724 -0.000000227 -0.000000224 26 6 -0.000001198 -0.000000149 -0.000000545 27 6 -0.000001165 -0.000000271 -0.000000482 28 6 -0.000000682 -0.000000494 -0.000000195 29 6 -0.000000223 -0.000000510 0.000000075 30 6 -0.000000239 -0.000000478 0.000000060 31 6 -0.000000738 -0.000000486 -0.000000006 32 1 0.000000236 0.000000394 -0.000000047 33 1 0.000001234 -0.000000584 0.000000852 34 1 -0.000000090 0.000000941 -0.000000426 35 1 0.000001494 0.000001622 0.000000090 36 1 0.000000358 -0.000000500 0.000000347 37 1 -0.000001544 0.000000115 -0.000000830 38 1 -0.000001526 -0.000000012 -0.000000743 39 1 -0.000001502 -0.000000195 -0.000000664 40 1 0.000000104 -0.000000690 0.000000338 41 1 0.000000075 -0.000000505 0.000000256 42 1 0.000000618 -0.000000793 0.000000645 43 1 -0.000000117 -0.000000991 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000035 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 52 DE= -1.96D-11 DEPred=-4.26D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00180 0.00202 0.00344 0.00863 Eigenvalues --- 0.01177 0.01481 0.01545 0.01626 0.01809 Eigenvalues --- 0.01846 0.01880 0.01928 0.02011 0.02071 Eigenvalues --- 0.02082 0.02120 0.02167 0.02171 0.02207 Eigenvalues --- 0.02217 0.02233 0.02240 0.02246 0.02397 Eigenvalues --- 0.02429 0.02522 0.02578 0.02595 0.02663 Eigenvalues --- 0.02765 0.03565 0.03676 0.05129 0.05417 Eigenvalues --- 0.05608 0.05860 0.06321 0.06587 0.07475 Eigenvalues --- 0.07590 0.08109 0.09145 0.10100 0.12563 Eigenvalues --- 0.13109 0.13615 0.15747 0.15883 0.15943 Eigenvalues --- 0.15999 0.16000 0.16010 0.16016 0.16115 Eigenvalues --- 0.16556 0.17902 0.19494 0.19954 0.21249 Eigenvalues --- 0.21983 0.22215 0.22877 0.22893 0.23937 Eigenvalues --- 0.24117 0.24235 0.24391 0.24449 0.24995 Eigenvalues --- 0.25104 0.25753 0.25937 0.26554 0.27429 Eigenvalues --- 0.29204 0.29785 0.30713 0.31628 0.32197 Eigenvalues --- 0.33169 0.33766 0.34431 0.34845 0.34998 Eigenvalues --- 0.35221 0.35326 0.35353 0.35396 0.35466 Eigenvalues --- 0.35479 0.35555 0.35641 0.35777 0.35863 Eigenvalues --- 0.35998 0.36171 0.36501 0.40668 0.42151 Eigenvalues --- 0.42651 0.42882 0.44489 0.46063 0.46423 Eigenvalues --- 0.46914 0.48054 0.48222 0.48584 0.49580 Eigenvalues --- 0.50519 0.51357 0.51738 0.52322 0.53447 Eigenvalues --- 0.54414 0.56251 0.56811 0.58921 0.60903 Eigenvalues --- 0.65112 0.66970 1.33231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.98843586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65414 0.34586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 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0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 0.00000 0.00000 3.12496 D3 -0.00771 0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D5 -0.81330 0.00000 0.00000 -0.00000 0.00000 -0.81329 D6 1.73280 -0.00000 0.00000 -0.00000 0.00000 1.73280 D7 2.95374 0.00000 0.00000 -0.00000 0.00000 2.95374 D8 -0.00818 0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 -0.00000 0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 0.00000 -0.00000 0.00000 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0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00001 2.86129 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 -0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00001 -0.07580 D43 0.10077 0.00000 -0.00000 0.00000 0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 0.00000 -0.00000 0.00001 0.00001 -2.85103 D48 0.30502 0.00000 -0.00000 0.00001 0.00001 0.30502 D49 -0.25558 0.00000 0.00000 0.00001 0.00001 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00001 2.90048 D51 2.32409 0.00000 -0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 -0.00000 0.00001 0.00001 -0.80303 D53 0.02729 0.00000 -0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 0.00000 0.00000 -0.00001 -0.00001 3.04040 D55 -2.52421 -0.00000 -0.00000 -0.00001 -0.00001 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00001 -0.00001 0.48890 D57 1.18739 -0.00000 -0.00000 -0.00001 -0.00002 1.18737 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00001 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23947 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 0.00001 -0.00001 -0.00001 -0.08939 D76 3.02497 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 0.00000 0.00001 -0.00001 -0.00000 1.25000 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00000 -1.91883 D79 -2.68620 0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00002 0.00000 0.00003 3.13887 D86 -0.00276 0.00000 0.00002 0.00000 0.00003 -0.00274 D87 -0.00360 0.00000 0.00002 0.00000 0.00003 -0.00357 D88 3.13798 0.00000 0.00002 0.00000 0.00003 3.13801 D89 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000016 0.000004 NO Predicted change in Energy=-8.519637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736372 5.274836 7.320908 2 9 0 -1.123056 7.876806 3.772106 3 9 0 3.835515 9.718892 3.966039 4 8 0 3.139506 5.676843 4.877744 5 1 0 3.375746 5.429608 3.957690 6 7 0 5.315256 7.409271 0.968793 7 7 0 4.492611 6.003540 2.517639 8 7 0 4.995973 7.113671 3.109386 9 7 0 2.017743 7.547259 8.472105 10 7 0 -0.450949 9.375544 15.436313 11 6 0 4.704420 6.230975 1.235750 12 6 0 5.476664 7.937741 2.169082 13 6 0 4.934624 7.259115 4.554452 14 6 0 3.531352 6.986394 5.059809 15 6 0 2.381320 8.044127 4.921553 16 6 0 1.045418 7.519574 4.568106 17 6 0 0.091975 8.346698 4.105574 18 6 0 0.284469 9.777075 4.191864 19 6 0 1.559834 10.217626 4.181928 20 6 0 2.590000 9.395362 4.385760 21 6 0 3.041197 7.614137 6.291960 22 6 0 2.292246 6.927067 7.364076 23 6 0 1.092776 5.481150 8.897040 24 6 0 1.334488 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244992 6.523179 11.605703 27 6 0 -0.115621 7.053172 12.831506 28 6 0 0.219792 8.374862 13.142180 29 6 0 0.916675 9.154824 12.215379 30 6 0 1.272154 8.614036 10.991700 31 6 0 -0.151418 8.928556 14.411428 32 1 0 4.408216 5.522839 0.475165 33 1 0 5.924560 8.892982 2.399446 34 1 0 0.838226 6.466240 4.697955 35 1 0 -0.579177 10.397477 4.425226 36 1 0 3.648576 8.419266 6.691400 37 1 0 0.584076 4.666023 9.389168 38 1 0 -0.022955 5.497307 11.381937 39 1 0 -0.656093 6.448230 13.550093 40 1 0 1.176458 10.179097 12.456429 41 1 0 1.811915 9.211823 10.268412 42 1 0 5.280240 8.255150 4.811205 43 1 0 5.595952 6.520720 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293233 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313864 0.981547 0.000000 6 N 7.596946 7.037685 4.062939 4.797405 4.076061 7 N 5.585629 6.051324 4.041470 2.740021 1.910636 8 N 5.634113 6.201942 2.977867 2.939053 2.486126 9 N 2.562875 5.662438 5.322116 4.204312 5.168033 10 N 9.352004 11.779289 12.249850 11.749687 12.726853 11 C 6.837592 6.565161 4.513873 4.002517 3.133133 12 C 6.900881 6.791885 3.015780 4.232117 3.728768 13 C 4.671130 6.139143 2.757675 2.414653 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603350 2.806552 3.189200 17 C 4.741177 1.344730 3.989547 4.124538 4.394820 18 C 5.671781 2.401738 3.558695 5.043170 5.339598 19 C 5.857946 3.584032 2.339673 4.857801 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235868 2.400579 3.214484 22 C 1.743768 5.046636 4.660753 2.909081 3.875541 23 C 1.714927 6.075691 7.056617 4.514658 5.441671 24 C 2.543135 6.206953 6.646972 4.946502 5.920776 25 C 3.989144 7.223066 7.692591 6.401177 7.377799 26 C 4.705533 8.066542 9.026012 7.372918 8.336043 27 C 6.079396 9.152378 10.065487 8.703589 9.673170 28 C 6.767377 9.478902 9.953966 9.170875 10.148371 29 C 6.299370 8.779674 8.768660 8.418920 9.386889 30 C 4.984022 7.642190 7.559857 7.035238 8.002686 31 C 8.196884 10.735242 11.208319 10.596931 11.574289 32 H 7.352854 6.856088 5.488265 4.584326 3.633548 33 H 7.406260 7.251600 2.738695 4.923620 4.573788 34 H 3.017614 2.587183 4.483212 2.439541 2.839297 35 H 6.323622 2.660104 4.490082 6.026422 6.367082 36 H 3.733663 5.620054 3.025156 3.327068 4.060254 37 H 2.444614 6.691398 8.094051 5.282511 6.154465 38 H 4.431330 8.048711 9.365101 7.234495 8.165488 39 H 6.775212 9.892821 11.078170 9.497960 10.455023 40 H 7.123122 9.273929 8.908933 9.031075 9.981137 41 H 4.918674 7.252469 6.638673 6.581633 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665765 6.966124 3.798176 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149521 0.000000 10 N 15.697913 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200327 14.602167 13 C 3.608930 2.433197 1.453661 4.892773 12.324714 14 C 4.483030 2.890095 2.442430 3.774830 11.368315 15 C 4.963400 3.794779 3.314530 3.603538 10.970624 16 C 5.585583 4.287879 4.230781 4.023356 11.126620 17 C 6.164482 5.232354 5.153828 4.838831 11.390300 18 C 6.426781 5.895003 5.519398 5.128039 11.275624 19 C 5.684566 5.397181 4.753097 5.074067 11.463574 20 C 4.800754 4.314424 3.553019 4.521192 11.461348 21 C 5.792186 4.352714 3.768340 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247656 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640515 8.983637 8.579284 2.458656 5.385784 26 C 11.816792 10.045157 9.752327 3.743103 4.826375 27 C 13.051636 11.345192 10.984155 4.878498 3.505834 28 C 13.232063 11.694487 11.182999 5.072195 2.591197 29 C 12.201646 10.805742 10.184600 4.220037 3.506213 30 C 10.874594 9.433755 8.845835 2.835891 4.827376 31 C 14.590997 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345160 14.520326 34 H 5.902521 4.280467 4.497731 4.099277 11.199926 35 H 7.457925 6.976289 6.602811 5.589720 11.059151 36 H 6.045341 4.895754 4.043622 2.567279 9.705363 37 H 10.040527 8.017699 8.055524 3.346329 7.734263 38 H 11.856883 9.961043 9.810065 4.102910 5.626888 39 H 13.959575 12.182854 11.891048 5.843220 3.488420 40 H 12.520678 11.278816 10.552381 4.848626 3.489106 41 H 10.099778 8.806458 8.111234 2.457613 5.643984 42 H 3.934574 3.309162 2.068808 4.954512 12.124138 43 H 4.151367 2.778090 2.083262 5.080776 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719053 4.143498 2.696362 1.568594 0.000000 16 C 5.114037 5.056295 3.897941 2.589579 1.478078 17 C 5.829822 5.736910 4.983530 3.819726 2.449178 18 C 6.391354 5.868023 5.300522 4.368464 2.816441 19 C 5.870415 4.958930 4.503417 3.885668 2.438438 20 C 4.940312 3.920606 3.176360 2.672754 1.468488 21 C 5.499519 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025020 4.833169 4.740236 25 C 10.210790 9.654776 7.302050 6.185060 5.971850 26 C 11.291935 10.882150 8.500258 7.339172 7.180184 27 C 12.584529 12.072423 9.698299 8.585111 8.353685 28 C 12.902373 12.175166 9.860204 8.844150 8.506486 29 C 11.976985 11.099679 8.855926 7.920909 7.521883 30 C 10.613105 9.796626 7.529121 6.552902 6.196913 31 C 14.298763 13.510443 11.216721 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195159 5.484125 4.174892 2.766663 2.218302 35 H 7.446402 6.914745 6.345708 5.379092 3.814333 36 H 5.972231 4.901544 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001848 5.728342 5.882283 38 H 11.217462 11.003555 8.619519 7.404037 7.348700 39 H 13.432250 13.013715 10.622392 9.482048 9.285713 40 H 12.407169 11.372993 9.224498 8.393382 7.923645 41 H 9.941883 8.980692 6.798068 5.919336 5.502421 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085127 3.663991 2.647629 22 C 3.118187 4.180237 4.713454 4.635760 3.879626 23 C 4.785090 5.671959 6.422383 6.699598 6.157465 24 C 4.860966 5.630490 6.082352 6.238041 5.773443 25 C 6.105728 6.701414 6.967912 7.142120 6.826911 26 C 7.152710 7.720141 8.096567 8.395843 8.116408 27 C 8.357591 8.823729 9.067697 9.361416 9.172615 28 C 8.656092 9.037554 9.059721 9.245410 9.128757 29 C 7.821215 8.191589 8.072401 8.128931 8.010044 30 C 6.520109 6.991640 6.968927 7.001946 6.781271 31 C 10.015420 10.325136 10.263989 10.451447 10.404197 32 H 5.661053 6.307455 6.994117 6.625285 5.796127 33 H 5.513199 6.101504 5.983729 4.897219 3.913709 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405513 3.727518 2.718331 37 H 5.621230 6.458011 7.295518 7.673835 7.171086 38 H 7.187439 7.815222 8.373056 8.753671 8.424302 39 H 9.204293 9.662439 9.977089 10.338336 10.159119 40 H 8.325616 8.618038 8.322277 8.283467 8.230920 41 H 5.995392 6.456564 6.291028 6.174178 5.936725 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010079 6.458024 8.786663 8.608774 9.785535 34 H 2.951542 3.071602 4.320591 4.694551 6.028794 35 H 4.933436 5.378258 6.852942 6.430172 7.136733 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351744 43 H 3.058583 4.074479 6.036185 6.089151 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642955 12.775555 11.401224 33 H 11.073781 12.194120 12.174530 11.022704 9.774943 34 H 6.933408 8.210296 8.679300 7.984128 6.664274 35 H 8.200530 9.058963 8.984131 8.029212 7.051714 36 H 6.271355 7.330504 7.305553 6.206341 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740908 9.748211 8.641290 7.375098 43 H 8.490013 9.696155 9.919908 8.982802 7.668598 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069457 5.609527 6.086298 0.000000 35 H 10.102720 8.014934 6.976094 4.187844 0.000000 36 H 8.619638 6.899850 4.881125 3.960581 5.188714 37 H 6.628215 9.737435 9.759312 5.031188 7.670948 38 H 4.579060 11.772579 11.295516 6.808530 8.527419 39 H 2.673689 14.051951 13.176446 8.977397 9.943121 40 H 2.673786 13.254271 11.195601 8.607766 8.223756 41 H 4.593419 10.782258 8.884601 6.286199 6.423856 42 H 11.050822 5.198769 2.576540 4.790044 6.250705 43 H 11.275519 4.796829 3.545798 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242910 0.000000 39 H 8.334076 4.693355 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882798 10.717890 8.887748 43 H 3.195256 6.906440 8.553784 10.580848 9.396916 41 42 43 41 H 0.000000 42 H 6.536483 0.000000 43 H 7.011950 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813413678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000023 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2836 2048. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000916 0.000000100 -0.000000471 2 9 0.000000609 0.000001909 -0.000000466 3 9 0.000001357 -0.000000149 0.000000635 4 8 -0.000000446 -0.000000040 -0.000000226 5 1 -0.000000379 0.000000119 -0.000000206 6 7 0.000000937 -0.000000071 0.000000478 7 7 -0.000000040 -0.000000100 0.000000078 8 7 0.000000443 -0.000000389 0.000000279 9 7 -0.000000280 -0.000000202 -0.000000077 10 7 -0.000000748 -0.000000444 0.000000249 11 6 0.000000426 0.000000128 0.000000191 12 6 0.000000910 -0.000000347 0.000000569 13 6 0.000000232 -0.000000641 0.000000428 14 6 0.000000042 -0.000000093 0.000000114 15 6 0.000000592 0.000000151 0.000000243 16 6 0.000000288 0.000000898 -0.000000255 17 6 0.000000816 0.000001353 -0.000000202 18 6 0.000001313 0.000001422 0.000000134 19 6 0.000001255 0.000000643 0.000000439 20 6 0.000001221 0.000000430 0.000000388 21 6 0.000000092 -0.000000218 0.000000156 22 6 -0.000000341 -0.000000098 -0.000000178 23 6 -0.000001181 -0.000000008 -0.000000558 24 6 -0.000000737 -0.000000201 -0.000000304 25 6 -0.000000714 -0.000000267 -0.000000274 26 6 -0.000001257 -0.000000190 -0.000000457 27 6 -0.000001177 -0.000000106 -0.000000430 28 6 -0.000000693 -0.000000356 -0.000000078 29 6 -0.000000283 -0.000000635 0.000000230 30 6 -0.000000206 -0.000000358 0.000000114 31 6 -0.000000563 -0.000000889 -0.000000690 32 1 0.000000223 0.000000377 -0.000000026 33 1 0.000001251 -0.000000627 0.000000858 34 1 -0.000000068 0.000000968 -0.000000450 35 1 0.000001554 0.000001533 0.000000149 36 1 0.000000362 -0.000000567 0.000000380 37 1 -0.000001543 0.000000137 -0.000000819 38 1 -0.000001592 0.000000001 -0.000000786 39 1 -0.000001556 -0.000000178 -0.000000736 40 1 0.000000176 -0.000000721 0.000000331 41 1 0.000000144 -0.000000527 0.000000279 42 1 0.000000611 -0.000000791 0.000000625 43 1 -0.000000133 -0.000000953 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000067 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 53 DE= 4.55D-13 DEPred=-8.52D-12 R=-5.34D-02 Trust test=-5.34D-02 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00015 0.00148 0.00265 0.00336 0.00934 Eigenvalues --- 0.01220 0.01496 0.01499 0.01560 0.01811 Eigenvalues --- 0.01846 0.01903 0.01941 0.02018 0.02073 Eigenvalues --- 0.02120 0.02166 0.02169 0.02179 0.02209 Eigenvalues --- 0.02218 0.02233 0.02237 0.02247 0.02381 Eigenvalues --- 0.02426 0.02525 0.02590 0.02616 0.02653 Eigenvalues --- 0.02857 0.03568 0.03815 0.05147 0.05425 Eigenvalues --- 0.05610 0.05912 0.06309 0.06627 0.07493 Eigenvalues --- 0.07555 0.08165 0.09247 0.10309 0.12591 Eigenvalues --- 0.12861 0.14116 0.15605 0.15883 0.15937 Eigenvalues --- 0.15996 0.16002 0.16015 0.16017 0.16133 Eigenvalues --- 0.16465 0.17837 0.19356 0.19838 0.21231 Eigenvalues --- 0.21878 0.22140 0.22888 0.22970 0.23949 Eigenvalues --- 0.24051 0.24272 0.24368 0.24451 0.24983 Eigenvalues --- 0.25076 0.25725 0.25950 0.26310 0.27475 Eigenvalues --- 0.29207 0.29854 0.30559 0.31630 0.32210 Eigenvalues --- 0.33222 0.33833 0.34400 0.34756 0.34997 Eigenvalues --- 0.35240 0.35325 0.35345 0.35406 0.35450 Eigenvalues --- 0.35479 0.35555 0.35627 0.35803 0.35859 Eigenvalues --- 0.35998 0.36181 0.36605 0.40766 0.42246 Eigenvalues --- 0.42739 0.43542 0.44056 0.46053 0.46190 Eigenvalues --- 0.46911 0.48065 0.48181 0.48447 0.49640 Eigenvalues --- 0.50484 0.50942 0.51761 0.52479 0.53421 Eigenvalues --- 0.54231 0.56336 0.56754 0.58923 0.60870 Eigenvalues --- 0.65116 0.67619 1.37500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.96059145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17018 0.82982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 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0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 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0.00001 -0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00001 -0.00001 0.00000 -2.52422 D56 0.48890 0.00000 0.00001 -0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 -0.00001 0.00000 1.18738 D58 -2.08269 0.00000 0.00001 -0.00001 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000012 0.000004 NO Predicted change in Energy=-2.298897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736390 5.274832 7.320913 2 9 0 -1.123060 7.876801 3.772122 3 9 0 3.835509 9.718891 3.966031 4 8 0 3.139510 5.676844 4.877744 5 1 0 3.375749 5.429608 3.957690 6 7 0 5.315254 7.409271 0.968789 7 7 0 4.492609 6.003542 2.517637 8 7 0 4.995972 7.113674 3.109383 9 7 0 2.017744 7.547260 8.472104 10 7 0 -0.450959 9.375547 15.436307 11 6 0 4.704418 6.230975 1.235747 12 6 0 5.476663 7.937742 2.169077 13 6 0 4.934624 7.259119 4.554448 14 6 0 3.531354 6.986395 5.059808 15 6 0 2.381321 8.044126 4.921554 16 6 0 1.045418 7.519571 4.568112 17 6 0 0.091971 8.346694 4.105585 18 6 0 0.284464 9.777072 4.191875 19 6 0 1.559829 10.217623 4.181933 20 6 0 2.589997 9.395360 4.385759 21 6 0 3.041201 7.614137 6.291960 22 6 0 2.292253 6.927067 7.364077 23 6 0 1.092790 5.481147 8.897044 24 6 0 1.334493 6.743300 9.357974 25 6 0 0.942932 7.293600 10.668789 26 6 0 0.244975 6.523185 11.605693 27 6 0 -0.115641 7.053179 12.831495 28 6 0 0.219786 8.374863 13.142177 29 6 0 0.916688 9.154820 12.215384 30 6 0 1.272169 8.614032 10.991706 31 6 0 -0.151426 8.928558 14.411423 32 1 0 4.408213 5.522839 0.475163 33 1 0 5.924560 8.892983 2.399440 34 1 0 0.838228 6.466237 4.697961 35 1 0 -0.579181 10.397473 4.425242 36 1 0 3.648579 8.419268 6.691398 37 1 0 0.584097 4.666017 9.389175 38 1 0 -0.022986 5.497319 11.381920 39 1 0 -0.656128 6.448242 13.550075 40 1 0 1.176481 10.179089 12.456440 41 1 0 1.811944 9.211814 10.268425 42 1 0 5.280239 8.255155 4.811200 43 1 0 5.595955 6.520726 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247915 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981547 0.000000 6 N 7.596946 7.037695 4.062937 4.797406 4.076061 7 N 5.585626 6.051328 4.041466 2.740021 1.910635 8 N 5.634111 6.201946 2.977865 2.939053 2.486127 9 N 2.562875 5.662427 5.322119 4.204312 5.168032 10 N 9.352004 11.779269 12.249854 11.749686 12.726852 11 C 6.837591 6.565168 4.513869 4.002517 3.133133 12 C 6.900881 6.791893 3.015779 4.232118 3.728768 13 C 4.671128 6.139145 2.757674 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958653 16 C 3.618593 2.337415 3.603349 2.806553 3.189200 17 C 4.741180 1.344730 3.989546 4.124539 4.394822 18 C 5.671784 2.401738 3.558695 5.043171 5.339599 19 C 5.857948 3.584032 2.339673 4.857800 5.125713 20 C 5.130549 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046632 4.660755 2.909081 3.875541 23 C 1.714927 6.075687 7.056619 4.514657 5.441670 24 C 2.543135 6.206942 6.646975 4.946501 5.920775 25 C 3.989144 7.223050 7.692594 6.401176 7.377799 26 C 4.705533 8.066512 9.026013 7.372918 8.336042 27 C 6.079395 9.152348 10.065489 8.703589 9.673169 28 C 6.767377 9.478883 9.953970 9.170875 10.148370 29 C 6.299370 8.779668 8.768667 8.418920 9.386889 30 C 4.984022 7.642187 7.559864 7.035237 8.002686 31 C 8.196883 10.735222 11.208323 10.596931 11.574288 32 H 7.352853 6.856096 5.488261 4.584326 3.633548 33 H 7.406260 7.251609 2.738698 4.923622 4.573789 34 H 3.017618 2.587183 4.483211 2.439542 2.839298 35 H 6.323625 2.660105 4.490082 6.026422 6.367083 36 H 3.733662 5.620052 3.025160 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282510 6.154463 38 H 4.431329 8.048672 9.365099 7.234495 8.165487 39 H 6.775211 9.892783 11.078170 9.497960 10.455023 40 H 7.123122 9.273931 8.908942 9.031075 9.981137 41 H 4.918675 7.252479 6.638683 6.581632 7.521698 42 H 5.266864 6.498082 2.223529 3.351841 3.512730 43 H 4.665760 6.966126 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665219 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892775 12.324716 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603536 10.970621 16 C 5.585588 4.287880 4.230783 4.023350 11.126611 17 C 6.164490 5.232356 5.153832 4.838821 11.390285 18 C 6.426789 5.895005 5.519401 5.128029 11.275607 19 C 5.684572 5.397181 4.753099 5.074061 11.463564 20 C 4.800757 4.314423 3.553019 4.521191 11.461345 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345191 10.984158 4.878498 3.505835 28 C 13.232065 11.694487 11.183001 5.072195 2.591197 29 C 12.201649 10.805742 10.184601 4.220038 3.506213 30 C 10.874597 9.433755 8.845835 2.835891 4.827376 31 C 14.590999 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345164 14.520331 34 H 5.902526 4.280467 4.497732 4.099271 11.199918 35 H 7.457935 6.976291 6.602814 5.589707 11.059129 36 H 6.045342 4.895753 4.043622 2.567281 9.705365 37 H 10.040528 8.017697 8.055523 3.346330 7.734263 38 H 11.856883 9.961043 9.810068 4.102910 5.626888 39 H 13.959576 12.182854 11.891051 5.843220 3.488421 40 H 12.520681 11.278816 10.552381 4.848626 3.489105 41 H 10.099781 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124142 43 H 4.151366 2.778091 2.083262 5.080778 12.382852 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114041 5.056300 3.897941 2.589579 1.478078 17 C 5.829828 5.736917 4.983531 3.819726 2.449178 18 C 6.391360 5.868030 5.300522 4.368464 2.816441 19 C 5.870418 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302052 6.185060 5.971847 26 C 11.291935 10.882153 8.500263 7.339172 7.180177 27 C 12.584528 12.072426 9.698304 8.585112 8.353679 28 C 12.902374 12.175169 9.860206 8.844151 8.506483 29 C 11.976986 11.099682 8.855926 7.920909 7.521884 30 C 10.613106 9.796628 7.529121 6.552902 6.196915 31 C 14.298763 13.510446 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195161 5.484129 4.174892 2.766663 2.218302 35 H 7.446408 6.914753 6.345708 5.379091 3.814333 36 H 5.972232 4.901546 2.750711 2.174615 2.208851 37 H 9.268469 9.315106 7.001846 5.728341 5.882284 38 H 11.217461 11.003558 8.619526 7.404038 7.348690 39 H 13.432250 13.013718 10.622398 9.482048 9.285705 40 H 12.407170 11.372996 9.224496 8.393383 7.923648 41 H 9.941885 8.980694 6.798065 5.919337 5.502428 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663989 2.647630 22 C 3.118185 4.180234 4.713450 4.635757 3.879626 23 C 4.785088 5.671956 6.422381 6.699597 6.157466 24 C 4.860961 5.630482 6.082344 6.238036 5.773442 25 C 6.105721 6.701402 6.967900 7.142113 6.826909 26 C 7.152695 7.720118 8.096544 8.395828 8.116401 27 C 8.357576 8.823706 9.067674 9.361401 9.172609 28 C 8.656084 9.037540 9.059706 9.245401 9.128755 29 C 7.821213 8.191585 8.072397 8.128930 8.010046 30 C 6.520109 6.991638 6.968926 7.001947 6.781274 31 C 10.015411 10.325121 10.263973 10.451438 10.404194 32 H 5.661056 6.307461 6.994122 6.625287 5.796127 33 H 5.513205 6.101512 5.983738 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621231 6.458010 7.295518 7.673835 7.171087 38 H 7.187418 7.815191 8.373026 8.753650 8.424291 39 H 9.204275 9.662410 9.977060 10.338316 10.159110 40 H 8.325619 8.618040 8.322280 8.283471 8.230926 41 H 5.995400 6.456573 6.291039 6.174188 5.936734 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951542 3.071600 4.320590 4.694546 6.028787 35 H 4.933433 5.378253 6.852938 6.430161 7.136717 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351747 43 H 3.058582 4.074478 6.036184 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073785 12.194125 12.174534 11.022708 9.774947 34 H 6.933393 8.210282 8.679291 7.984126 6.664274 35 H 8.200501 9.058932 8.984111 8.029204 7.051710 36 H 6.271359 7.330508 7.305555 6.206342 4.917103 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740914 9.748215 8.641292 7.375098 43 H 8.490022 9.696163 9.919912 8.982801 7.668595 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069448 5.609529 6.086302 0.000000 35 H 10.102698 8.014941 6.976103 4.187844 0.000000 36 H 8.619641 6.899850 4.881127 3.960580 5.188711 37 H 6.628214 9.737433 9.759312 5.031188 7.670947 38 H 4.579060 11.772575 11.295521 6.808509 8.527382 39 H 2.673689 14.051948 13.176452 8.977379 9.943084 40 H 2.673785 13.254273 11.195605 8.607768 8.223757 41 H 4.593419 10.782260 8.884604 6.286205 6.423866 42 H 11.050826 5.198768 2.576540 4.790044 6.250703 43 H 11.275523 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882805 10.717898 8.887747 43 H 3.195254 6.906437 8.553797 10.580859 9.396912 41 42 43 41 H 0.000000 42 H 6.536481 0.000000 43 H 7.011942 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814769790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000020 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2067 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2669 1784. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000078 -0.000000516 2 9 0.000000620 0.000001918 -0.000000469 3 9 0.000001354 -0.000000067 0.000000658 4 8 -0.000000419 -0.000000011 -0.000000248 5 1 -0.000000374 0.000000104 -0.000000206 6 7 0.000000905 -0.000000053 0.000000509 7 7 0.000000088 -0.000000065 0.000000060 8 7 0.000000449 -0.000000341 0.000000388 9 7 -0.000000248 -0.000000235 -0.000000013 10 7 -0.000000663 -0.000000657 -0.000000120 11 6 0.000000362 0.000000075 0.000000135 12 6 0.000000889 -0.000000385 0.000000571 13 6 0.000000270 -0.000000621 0.000000350 14 6 0.000000013 -0.000000157 0.000000104 15 6 0.000000499 0.000000261 0.000000157 16 6 0.000000374 0.000000910 -0.000000182 17 6 0.000000744 0.000001245 -0.000000203 18 6 0.000001304 0.000001386 0.000000085 19 6 0.000001463 0.000000740 0.000000413 20 6 0.000001108 0.000000314 0.000000463 21 6 0.000000098 -0.000000157 0.000000127 22 6 -0.000000312 -0.000000164 -0.000000104 23 6 -0.000001127 0.000000046 -0.000000609 24 6 -0.000000745 -0.000000156 -0.000000283 25 6 -0.000000718 -0.000000246 -0.000000272 26 6 -0.000001148 -0.000000166 -0.000000536 27 6 -0.000001167 -0.000000219 -0.000000429 28 6 -0.000000714 -0.000000447 -0.000000129 29 6 -0.000000255 -0.000000538 0.000000131 30 6 -0.000000277 -0.000000466 0.000000031 31 6 -0.000000679 -0.000000537 -0.000000097 32 1 0.000000223 0.000000356 -0.000000043 33 1 0.000001236 -0.000000611 0.000000876 34 1 -0.000000084 0.000000969 -0.000000444 35 1 0.000001504 0.000001550 0.000000119 36 1 0.000000353 -0.000000553 0.000000420 37 1 -0.000001557 0.000000146 -0.000000817 38 1 -0.000001549 -0.000000021 -0.000000768 39 1 -0.000001516 -0.000000180 -0.000000681 40 1 0.000000123 -0.000000695 0.000000345 41 1 0.000000103 -0.000000516 0.000000246 42 1 0.000000591 -0.000000837 0.000000632 43 1 -0.000000110 -0.000000996 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000651 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 0.000000014 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 54 DE= -3.59D-11 DEPred=-2.30D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00155 0.00243 0.00381 0.00892 Eigenvalues --- 0.01158 0.01485 0.01545 0.01626 0.01812 Eigenvalues --- 0.01847 0.01927 0.01928 0.02019 0.02079 Eigenvalues --- 0.02120 0.02145 0.02169 0.02173 0.02208 Eigenvalues --- 0.02217 0.02234 0.02242 0.02245 0.02392 Eigenvalues --- 0.02425 0.02525 0.02591 0.02612 0.02693 Eigenvalues --- 0.02814 0.03668 0.04136 0.05205 0.05443 Eigenvalues --- 0.05583 0.05872 0.06285 0.06619 0.07488 Eigenvalues --- 0.07618 0.08277 0.09127 0.10074 0.12476 Eigenvalues --- 0.12977 0.14120 0.15679 0.15877 0.15951 Eigenvalues --- 0.15997 0.16002 0.16013 0.16019 0.16135 Eigenvalues --- 0.16561 0.17869 0.19440 0.19813 0.21251 Eigenvalues --- 0.21940 0.22344 0.22828 0.22903 0.23937 Eigenvalues --- 0.24119 0.24251 0.24388 0.24470 0.24993 Eigenvalues --- 0.25097 0.25492 0.25946 0.26587 0.27659 Eigenvalues --- 0.29156 0.29875 0.30703 0.31860 0.32242 Eigenvalues --- 0.33218 0.33818 0.34413 0.34790 0.35002 Eigenvalues --- 0.35268 0.35330 0.35351 0.35421 0.35462 Eigenvalues --- 0.35483 0.35565 0.35631 0.35812 0.35862 Eigenvalues --- 0.36001 0.36200 0.36589 0.40797 0.42288 Eigenvalues --- 0.42679 0.42941 0.44239 0.46051 0.46353 Eigenvalues --- 0.46911 0.48096 0.48304 0.48676 0.49628 Eigenvalues --- 0.50325 0.51322 0.51765 0.52505 0.53519 Eigenvalues --- 0.54278 0.56420 0.56820 0.58917 0.60572 Eigenvalues --- 0.65132 0.67242 1.36375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.67848155D-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: 0.89427 0.10573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 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A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 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0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00001 -0.00001 -0.08939 D76 3.02497 -0.00000 -0.00000 -0.00001 -0.00001 3.02496 D77 1.25001 -0.00000 -0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 -0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68621 0.00000 -0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 -0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D86 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D87 -0.00359 0.00000 0.00000 -0.00000 0.00000 -0.00359 D88 3.13799 0.00000 0.00000 -0.00000 0.00000 3.13799 D89 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D90 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.423086D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736373 5.274838 7.320908 2 9 0 -1.123060 7.876792 3.772106 3 9 0 3.835504 9.718892 3.966027 4 8 0 3.139510 5.676845 4.877746 5 1 0 3.375751 5.429609 3.957692 6 7 0 5.315265 7.409270 0.968794 7 7 0 4.492614 6.003543 2.517641 8 7 0 4.995975 7.113676 3.109387 9 7 0 2.017741 7.547261 8.472104 10 7 0 -0.450940 9.375542 15.436317 11 6 0 4.704427 6.230975 1.235752 12 6 0 5.476669 7.937743 2.169083 13 6 0 4.934623 7.259123 4.554452 14 6 0 3.531351 6.986397 5.059809 15 6 0 2.381317 8.044126 4.921550 16 6 0 1.045416 7.519568 4.568103 17 6 0 0.091969 8.346689 4.105573 18 6 0 0.284458 9.777067 4.191864 19 6 0 1.559822 10.217620 4.181925 20 6 0 2.589992 9.395360 4.385754 21 6 0 3.041194 7.614140 6.291958 22 6 0 2.292245 6.927070 7.364075 23 6 0 1.092777 5.481152 8.897040 24 6 0 1.334487 6.743303 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244973 6.523187 11.605694 27 6 0 -0.115639 7.053180 12.831498 28 6 0 0.219796 8.374861 13.142182 29 6 0 0.916699 9.154817 12.215390 30 6 0 1.272175 8.614030 10.991710 31 6 0 -0.151412 8.928554 14.411431 32 1 0 4.408225 5.522838 0.475167 33 1 0 5.924565 8.892984 2.399446 34 1 0 0.838228 6.466233 4.697952 35 1 0 -0.579188 10.397466 4.425230 36 1 0 3.648570 8.419272 6.691398 37 1 0 0.584080 4.666024 9.389169 38 1 0 -0.022993 5.497322 11.381919 39 1 0 -0.656127 6.448243 13.550078 40 1 0 1.176498 10.179084 12.456448 41 1 0 1.811951 9.211812 10.268429 42 1 0 5.280235 8.255159 4.811204 43 1 0 5.595953 6.520731 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124690 4.313861 0.981546 0.000000 6 N 7.596948 7.037696 4.062936 4.797406 4.076062 7 N 5.585628 6.051325 4.041465 2.740021 1.910636 8 N 5.634114 6.201946 2.977865 2.939054 2.486127 9 N 2.562875 5.662438 5.322122 4.204312 5.168032 10 N 9.352004 11.779295 12.249859 11.749686 12.726852 11 C 6.837592 6.565167 4.513867 4.002518 3.133134 12 C 6.900883 6.791894 3.015779 4.232119 3.728769 13 C 4.671131 6.139145 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958652 16 C 3.618586 2.337415 3.603348 2.806552 3.189199 17 C 4.741172 1.344730 3.989545 4.124539 4.394820 18 C 5.671776 2.401738 3.558695 5.043171 5.339599 19 C 5.857941 3.584031 2.339673 4.857800 5.125712 20 C 5.130546 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214483 22 C 1.743768 5.046635 4.660757 2.909081 3.875541 23 C 1.714927 6.075687 7.056620 4.514658 5.441671 24 C 2.543135 6.206951 6.646977 4.946502 5.920775 25 C 3.989144 7.223066 7.692598 6.401176 7.377799 26 C 4.705533 8.066526 9.026016 7.372918 8.336043 27 C 6.079395 9.152366 10.065492 8.703589 9.673170 28 C 6.767377 9.478906 9.953974 9.170875 10.148371 29 C 6.299370 8.779692 8.768671 8.418919 9.386889 30 C 4.984022 7.642208 7.559868 7.035237 8.002685 31 C 8.196883 10.735247 11.208328 10.596931 11.574288 32 H 7.352854 6.856094 5.488259 4.584327 3.633548 33 H 7.406262 7.251611 2.738699 4.923622 4.573790 34 H 3.017613 2.587183 4.483210 2.439541 2.839295 35 H 6.323614 2.660106 4.490082 6.026421 6.367082 36 H 3.733664 5.620053 3.025162 3.327068 4.060254 37 H 2.444614 6.691394 8.094055 5.282511 6.154464 38 H 4.431330 8.048682 9.365101 7.234496 8.165488 39 H 6.775211 9.892800 11.078174 9.497961 10.455023 40 H 7.123122 9.273958 8.908948 9.031074 9.981136 41 H 4.918674 7.252501 6.638688 6.581632 7.521697 42 H 5.266867 6.498082 2.223530 3.351841 3.512731 43 H 4.665766 6.966126 3.798176 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697916 14.237320 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892772 12.324711 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963404 3.794777 3.314530 3.603539 10.970627 16 C 5.585589 4.287878 4.230782 4.023358 11.126625 17 C 6.164491 5.232355 5.153832 4.838830 11.390305 18 C 6.426792 5.895005 5.519402 5.128037 11.275627 19 C 5.684574 5.397180 4.753099 5.074066 11.463577 20 C 4.800758 4.314422 3.553020 4.521195 11.461353 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187172 7.247655 7.169171 2.303245 7.766047 24 C 9.309588 7.570413 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045157 9.752329 3.743103 4.826375 27 C 13.051638 11.345191 10.984156 4.878498 3.505834 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201649 10.805740 10.184598 4.220037 3.506213 30 C 10.874597 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902525 4.280464 4.497731 4.099281 11.199934 35 H 7.457938 6.976291 6.602815 5.589714 11.059150 36 H 6.045343 4.895753 4.043622 2.567279 9.705361 37 H 10.040529 8.017699 8.055525 3.346330 7.734263 38 H 11.856885 9.961044 9.810068 4.102910 5.626888 39 H 13.959577 12.182854 11.891050 5.843220 3.488420 40 H 12.520681 11.278814 10.552378 4.848626 3.489105 41 H 10.099781 8.806455 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151366 2.778092 2.083262 5.080773 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143502 2.696361 1.568593 0.000000 16 C 5.114040 5.056301 3.897941 2.589579 1.478079 17 C 5.829828 5.736918 4.983532 3.819726 2.449179 18 C 6.391361 5.868033 5.300523 4.368464 2.816441 19 C 5.870418 4.958938 4.503416 3.885667 2.438437 20 C 4.940312 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799413 2.594232 1.467143 1.580615 22 C 6.622652 6.176566 3.871227 2.616973 2.687317 23 C 8.503034 8.397545 6.064571 4.789232 4.902416 24 C 8.808488 8.382393 6.025019 4.833169 4.740236 25 C 10.210791 9.654778 7.302049 6.185060 5.971851 26 C 11.291936 10.882153 8.500260 7.339172 7.180180 27 C 12.584530 12.072426 9.698301 8.585112 8.353683 28 C 12.902374 12.175168 9.860202 8.844150 8.506489 29 C 11.976986 11.099680 8.855921 7.920908 7.521890 30 C 10.613106 9.796626 7.529116 6.552901 6.196920 31 C 14.298763 13.510444 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195159 5.484128 4.174891 2.766663 2.218302 35 H 7.446409 6.914756 6.345708 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268471 9.315108 7.001848 5.728342 5.882283 38 H 11.217463 11.003559 8.619525 7.404039 7.348692 39 H 13.432251 13.013718 10.622395 9.482048 9.285709 40 H 12.407170 11.372993 9.224490 8.393381 7.923655 41 H 9.941885 8.980692 6.798059 5.919335 5.502434 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085124 3.663988 2.647630 22 C 3.118188 4.180235 4.713450 4.635757 3.879627 23 C 4.785089 5.671955 6.422379 6.699595 6.157465 24 C 4.860967 5.630489 6.082349 6.238039 5.773445 25 C 6.105731 6.701414 6.967910 7.142119 6.826913 26 C 7.152703 7.720128 8.096553 8.395832 8.116404 27 C 8.357587 8.823720 9.067685 9.361408 9.172613 28 C 8.656097 9.037557 9.059722 9.245412 9.128762 29 C 7.821227 8.191604 8.072415 8.128943 8.010054 30 C 6.520122 6.991655 6.968941 7.001958 6.781281 31 C 10.015425 10.325140 10.263991 10.451450 10.404201 32 H 5.661055 6.307460 6.994123 6.625287 5.796127 33 H 5.513206 6.101515 5.983742 4.897231 3.913716 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477680 4.397859 4.405510 3.727516 2.718332 37 H 5.621229 6.458007 7.295514 7.673831 7.171086 38 H 7.187424 7.815198 8.373030 8.753652 8.424293 39 H 9.204284 9.662423 9.977070 10.338323 10.159115 40 H 8.325634 8.618062 8.322301 8.283487 8.230935 41 H 5.995413 6.456591 6.291056 6.174200 5.936742 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010082 6.458027 8.786666 8.608777 9.785538 34 H 2.951544 3.071604 4.320593 4.694554 6.028799 35 H 4.933431 5.378251 6.852933 6.430165 7.136727 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074478 6.036185 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642956 12.775557 11.401226 33 H 11.073784 12.194123 12.174532 11.022705 9.774945 34 H 6.933404 8.210295 8.679306 7.984141 6.664288 35 H 8.200508 9.058944 8.984128 8.029224 7.051726 36 H 6.271356 7.330505 7.305552 6.206338 4.917099 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740910 9.748209 8.641285 7.375093 43 H 8.490017 9.696157 9.919903 8.982791 7.668587 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069463 5.609526 6.086303 0.000000 35 H 10.102718 8.014942 6.976107 4.187844 0.000000 36 H 8.619637 6.899850 4.881128 3.960582 5.188709 37 H 6.628214 9.737435 9.759314 5.031189 7.670940 38 H 4.579060 11.772578 11.295521 6.808517 8.527384 39 H 2.673688 14.051951 13.176450 8.977391 9.943094 40 H 2.673785 13.254274 11.195601 8.607784 8.223781 41 H 4.593419 10.782261 8.884601 6.286220 6.423885 42 H 11.050820 5.198768 2.576540 4.790043 6.250703 43 H 11.275514 4.796830 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882804 10.717894 8.887739 43 H 3.195254 6.906440 8.553794 10.580853 9.396900 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011932 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812203838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000006 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2487 837. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000884 0.000000111 -0.000000492 2 9 0.000000496 0.000001888 -0.000000490 3 9 0.000001334 -0.000000086 0.000000698 4 8 -0.000000421 0.000000019 -0.000000212 5 1 -0.000000375 0.000000075 -0.000000232 6 7 0.000000850 -0.000000041 0.000000508 7 7 0.000000050 -0.000000150 0.000000130 8 7 0.000000500 -0.000000327 0.000000371 9 7 -0.000000336 -0.000000217 -0.000000107 10 7 -0.000000699 -0.000000577 -0.000000035 11 6 0.000000411 0.000000179 0.000000108 12 6 0.000000889 -0.000000425 0.000000532 13 6 0.000000253 -0.000000623 0.000000402 14 6 -0.000000019 -0.000000162 0.000000139 15 6 0.000000458 0.000000407 -0.000000060 16 6 0.000000462 0.000000847 -0.000000134 17 6 0.000000880 0.000001371 -0.000000108 18 6 0.000001291 0.000001202 0.000000154 19 6 0.000001580 0.000000941 0.000000397 20 6 0.000000991 0.000000104 0.000000451 21 6 0.000000146 -0.000000283 0.000000188 22 6 -0.000000336 -0.000000136 -0.000000140 23 6 -0.000001134 -0.000000026 -0.000000578 24 6 -0.000000738 -0.000000132 -0.000000278 25 6 -0.000000709 -0.000000257 -0.000000249 26 6 -0.000001188 -0.000000182 -0.000000485 27 6 -0.000001146 -0.000000254 -0.000000471 28 6 -0.000000691 -0.000000413 -0.000000162 29 6 -0.000000280 -0.000000559 0.000000084 30 6 -0.000000234 -0.000000399 0.000000076 31 6 -0.000000681 -0.000000624 -0.000000177 32 1 0.000000212 0.000000382 -0.000000028 33 1 0.000001235 -0.000000625 0.000000849 34 1 -0.000000086 0.000001027 -0.000000432 35 1 0.000001479 0.000001584 0.000000080 36 1 0.000000349 -0.000000557 0.000000383 37 1 -0.000001540 0.000000129 -0.000000810 38 1 -0.000001530 -0.000000015 -0.000000751 39 1 -0.000001516 -0.000000194 -0.000000678 40 1 0.000000106 -0.000000679 0.000000328 41 1 0.000000085 -0.000000514 0.000000259 42 1 0.000000608 -0.000000826 0.000000626 43 1 -0.000000121 -0.000000983 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000055 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 55 Trust test= 0.00D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00092 0.00200 0.00376 0.00866 Eigenvalues --- 0.01181 0.01482 0.01542 0.01680 0.01813 Eigenvalues --- 0.01853 0.01909 0.01931 0.01997 0.02074 Eigenvalues --- 0.02119 0.02142 0.02167 0.02171 0.02206 Eigenvalues --- 0.02218 0.02234 0.02243 0.02245 0.02416 Eigenvalues --- 0.02432 0.02523 0.02593 0.02613 0.02659 Eigenvalues --- 0.02820 0.03712 0.04109 0.05279 0.05510 Eigenvalues --- 0.05582 0.05808 0.06336 0.06598 0.07495 Eigenvalues --- 0.07671 0.08317 0.09190 0.10248 0.12595 Eigenvalues --- 0.13268 0.14139 0.15775 0.15877 0.15952 Eigenvalues --- 0.15998 0.16002 0.16016 0.16066 0.16150 Eigenvalues --- 0.16669 0.18017 0.19552 0.20095 0.21302 Eigenvalues --- 0.21990 0.22413 0.22882 0.22921 0.23947 Eigenvalues --- 0.24133 0.24329 0.24414 0.24531 0.25006 Eigenvalues --- 0.25137 0.25674 0.25954 0.26970 0.27940 Eigenvalues --- 0.29111 0.29865 0.31065 0.32063 0.32283 Eigenvalues --- 0.33213 0.33709 0.34478 0.34951 0.35003 Eigenvalues --- 0.35262 0.35340 0.35382 0.35395 0.35474 Eigenvalues --- 0.35487 0.35598 0.35661 0.35840 0.35923 Eigenvalues --- 0.36001 0.36224 0.36503 0.40816 0.42181 Eigenvalues --- 0.42639 0.42897 0.44295 0.46050 0.46541 Eigenvalues --- 0.46914 0.48068 0.48277 0.48847 0.49597 Eigenvalues --- 0.50580 0.51715 0.52131 0.52598 0.53546 Eigenvalues --- 0.54485 0.56382 0.56947 0.58961 0.60570 Eigenvalues --- 0.65126 0.66569 1.40532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.32867609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.08112 1.08112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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3.14159 A77 3.14182 -0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00911 -0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 0.00000 0.00000 3.12496 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D5 -0.81330 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95373 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 -0.00000 -0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 D18 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2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00003 -0.00001 -0.08941 D76 3.02496 0.00000 0.00001 -0.00002 -0.00001 3.02495 D77 1.25000 0.00000 0.00001 -0.00002 -0.00001 1.24999 D78 -1.91883 0.00000 0.00001 -0.00002 -0.00001 -1.91885 D79 -2.68621 0.00000 0.00001 -0.00002 -0.00001 -2.68623 D80 0.42814 0.00000 0.00001 -0.00002 -0.00001 0.42813 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13885 0.00000 -0.00000 0.00004 0.00004 3.13889 D86 -0.00276 0.00000 -0.00000 0.00004 0.00004 -0.00272 D87 -0.00359 0.00000 -0.00000 0.00004 0.00004 -0.00355 D88 3.13799 0.00000 -0.00000 0.00004 0.00004 3.13803 D89 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.109595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736340 5.274847 7.320897 2 9 0 -1.123054 7.876802 3.772074 3 9 0 3.835513 9.718892 3.966036 4 8 0 3.139501 5.676845 4.877747 5 1 0 3.375745 5.429609 3.957694 6 7 0 5.315275 7.409266 0.968804 7 7 0 4.492616 6.003540 2.517648 8 7 0 4.995978 7.113671 3.109396 9 7 0 2.017735 7.547261 8.472105 10 7 0 -0.450914 9.375532 15.436332 11 6 0 4.704435 6.230972 1.235759 12 6 0 5.476677 7.937738 2.169093 13 6 0 4.934620 7.259118 4.554461 14 6 0 3.531345 6.986397 5.059811 15 6 0 2.381314 8.044128 4.921546 16 6 0 1.045415 7.519573 4.568090 17 6 0 0.091974 8.346696 4.105550 18 6 0 0.284465 9.777074 4.191840 19 6 0 1.559831 10.217624 4.181912 20 6 0 2.589996 9.395362 4.385751 21 6 0 3.041183 7.614142 6.291958 22 6 0 2.292229 6.927073 7.364072 23 6 0 1.092749 5.481160 8.897031 24 6 0 1.334475 6.743305 9.357972 25 6 0 0.942928 7.293601 10.668793 26 6 0 0.245005 6.523174 11.605712 27 6 0 -0.115599 7.053164 12.831520 28 6 0 0.219808 8.374856 13.142192 29 6 0 0.916676 9.154824 12.215383 30 6 0 1.272146 8.614039 10.991700 31 6 0 -0.151392 8.928546 14.411444 32 1 0 4.408234 5.522836 0.475173 33 1 0 5.924574 8.892979 2.399459 34 1 0 0.838222 6.466239 4.697938 35 1 0 -0.579182 10.397475 4.425197 36 1 0 3.648558 8.419273 6.691400 37 1 0 0.584042 4.666036 9.389157 38 1 0 -0.022936 5.497300 11.381949 39 1 0 -0.656059 6.448218 13.550112 40 1 0 1.176454 10.179099 12.456432 41 1 0 1.811895 9.211830 10.268408 42 1 0 5.280235 8.255153 4.811214 43 1 0 5.595946 6.520724 5.014241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247899 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845953 4.922570 4.201641 0.000000 5 H 3.744694 5.124685 4.313862 0.981546 0.000000 6 N 7.596948 7.037684 4.062938 4.797406 4.076062 7 N 5.585630 6.051318 4.041467 2.740021 1.910637 8 N 5.634115 6.201940 2.977866 2.939054 2.486128 9 N 2.562875 5.662459 5.322120 4.204311 5.168032 10 N 9.352004 11.779341 12.249859 11.749685 12.726852 11 C 6.837592 6.565156 4.513870 4.002518 3.133134 12 C 6.900884 6.791885 3.015780 4.232119 3.728769 13 C 4.671135 6.139143 2.757674 2.414654 2.476555 14 C 3.356182 4.910654 2.958951 1.378990 1.913756 15 C 3.720456 3.691866 2.415063 2.486121 2.958651 16 C 3.618580 2.337415 3.603349 2.806552 3.189196 17 C 4.741166 1.344730 3.989546 4.124538 4.394816 18 C 5.671770 2.401738 3.558695 5.043171 5.339595 19 C 5.857937 3.584032 2.339673 4.857800 5.125710 20 C 5.130541 4.058247 1.353567 3.790960 4.065443 21 C 2.869431 4.874390 3.235868 2.400578 3.214483 22 C 1.743768 5.046642 4.660754 2.909081 3.875540 23 C 1.714927 6.075696 7.056617 4.514658 5.441671 24 C 2.543135 6.206973 6.646975 4.946501 5.920775 25 C 3.989144 7.223098 7.692596 6.401176 7.377798 26 C 4.705533 8.066585 9.026019 7.372917 8.336042 27 C 6.079395 9.152426 10.065495 8.703588 9.673169 28 C 6.767377 9.478947 9.953973 9.170873 10.148370 29 C 6.299370 8.779710 8.768666 8.418919 9.386888 30 C 4.984022 7.642219 7.559862 7.035237 8.002685 31 C 8.196883 10.735292 11.208327 10.596930 11.574288 32 H 7.352853 6.856081 5.488262 4.584327 3.633549 33 H 7.406263 7.251603 2.738699 4.923622 4.573790 34 H 3.017606 2.587183 4.483211 2.439541 2.839293 35 H 6.323609 2.660105 4.490082 6.026421 6.367079 36 H 3.733665 5.620055 3.025156 3.327068 4.060254 37 H 2.444614 6.691399 8.094051 5.282512 6.154465 38 H 4.431329 8.048757 9.365107 7.234494 8.165487 39 H 6.775211 9.892875 11.078179 9.497959 10.455022 40 H 7.123122 9.273962 8.908939 9.031074 9.981135 41 H 4.918675 7.252488 6.638677 6.581632 7.521697 42 H 5.266871 6.498082 2.223528 3.351841 3.512731 43 H 4.665772 6.966124 3.798175 2.600938 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630511 6.149519 0.000000 10 N 15.697914 14.237318 13.665211 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200327 14.602165 13 C 3.608930 2.433198 1.453661 4.892769 12.324703 14 C 4.483031 2.890094 2.442430 3.774829 11.368313 15 C 4.963401 3.794777 3.314530 3.603545 10.970637 16 C 5.585583 4.287875 4.230779 4.023371 11.126647 17 C 6.164481 5.232349 5.153827 4.838849 11.390340 18 C 6.426782 5.894999 5.519397 5.128056 11.275665 19 C 5.684567 5.397177 4.753096 5.074078 11.463602 20 C 4.800755 4.314421 3.553019 4.521200 11.461364 21 C 5.792187 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579281 2.458656 5.385783 26 C 11.816794 10.045155 9.752324 3.743103 4.826375 27 C 13.051637 11.345189 10.984151 4.878498 3.505835 28 C 13.232064 11.694484 11.182995 5.072195 2.591197 29 C 12.201647 10.805740 10.184596 4.220037 3.506213 30 C 10.874595 9.433754 8.845832 2.835891 4.827376 31 C 14.590998 13.099040 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195396 33 H 2.149284 3.226969 2.128905 7.345160 14.520322 34 H 5.902520 4.280462 4.497729 4.099293 11.199954 35 H 7.457927 6.976285 6.602810 5.589737 11.059200 36 H 6.045342 4.895754 4.043623 2.567275 9.705357 37 H 10.040529 8.017700 8.055526 3.346330 7.734263 38 H 11.856884 9.961041 9.810061 4.102910 5.626888 39 H 13.959576 12.182852 11.891043 5.843220 3.488421 40 H 12.520679 11.278814 10.552378 4.848626 3.489105 41 H 10.099779 8.806456 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124127 43 H 4.151366 2.778092 2.083262 5.080767 12.382828 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719052 4.143500 2.696362 1.568594 0.000000 16 C 5.114034 5.056296 3.897941 2.589579 1.478078 17 C 5.829819 5.736910 4.983530 3.819726 2.449178 18 C 6.391352 5.868025 5.300522 4.368464 2.816441 19 C 5.870413 4.958932 4.503416 3.885667 2.438437 20 C 4.940310 3.920608 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616973 2.687318 23 C 8.503034 8.397545 6.064572 4.789233 4.902417 24 C 8.808488 8.382391 6.025017 4.833168 4.740241 25 C 10.210790 9.654775 7.302044 6.185059 5.971858 26 C 11.291936 10.882149 8.500250 7.339171 7.180194 27 C 12.584530 12.072421 9.698290 8.585110 8.353697 28 C 12.902374 12.175165 9.860195 8.844149 8.506497 29 C 11.976985 11.099678 8.855919 7.920908 7.521892 30 C 10.613105 9.796625 7.529116 6.552901 6.196920 31 C 14.298763 13.510441 11.216712 10.236578 9.861792 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195155 5.484125 4.174891 2.766664 2.218302 35 H 7.446400 6.914748 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750713 2.174615 2.208851 37 H 9.268471 9.315108 7.001849 5.728343 5.882282 38 H 11.217463 11.003554 8.619511 7.404036 7.348711 39 H 13.432252 13.013713 10.622382 9.482046 9.285726 40 H 12.407169 11.372992 9.224491 8.393381 7.923653 41 H 9.941883 8.980692 6.798065 5.919336 5.502426 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663989 2.647629 22 C 3.118192 4.180242 4.713457 4.635760 3.879627 23 C 4.785092 5.671961 6.422385 6.699598 6.157465 24 C 4.860979 5.630507 6.082367 6.238050 5.773449 25 C 6.105747 6.701440 6.967936 7.142136 6.826921 26 C 7.152734 7.720174 8.096599 8.395864 8.116421 27 C 8.357617 8.823767 9.067734 9.361441 9.172630 28 C 8.656117 9.037590 9.059756 9.245435 9.128772 29 C 7.821235 8.191618 8.072430 8.128951 8.010056 30 C 6.520126 6.991663 6.968950 7.001961 6.781280 31 C 10.015447 10.325174 10.264028 10.451474 10.404212 32 H 5.661049 6.307450 6.994113 6.625281 5.796125 33 H 5.513202 6.101508 5.983735 4.897225 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397861 4.405513 3.727517 2.718330 37 H 5.621230 6.458010 7.295516 7.673832 7.171084 38 H 7.187464 7.815258 8.373089 8.753693 8.424315 39 H 9.204322 9.662481 9.977130 10.338364 10.159136 40 H 8.325634 8.618064 8.322304 8.283485 8.230931 41 H 5.995403 6.456578 6.291042 6.174187 5.936731 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342090 9.051070 9.478483 10.911179 33 H 5.010081 6.458026 8.786665 8.608775 9.785535 34 H 2.951545 3.071608 4.320596 4.694566 6.028814 35 H 4.933435 5.378260 6.852942 6.430187 7.136760 36 H 1.084755 2.125741 4.475431 3.908255 4.940367 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148380 6.474873 6.207069 7.351737 43 H 3.058584 4.074478 6.036186 6.089144 7.363550 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247123 13.642957 12.775556 11.401225 33 H 11.073779 12.194117 12.174527 11.022702 9.774943 34 H 6.933433 8.210323 8.679325 7.984148 6.664292 35 H 8.200567 9.059006 8.984173 8.029245 7.051739 36 H 6.271350 7.330498 7.305547 6.206336 4.917098 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740898 9.748202 8.641283 7.375092 43 H 8.489998 9.696138 9.919891 8.982789 7.668587 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461293 4.166536 0.000000 34 H 10.069483 5.609521 6.086300 0.000000 35 H 10.102766 8.014931 6.976100 4.187844 0.000000 36 H 8.619632 6.899849 4.881127 3.960583 5.188713 37 H 6.628215 9.737435 9.759314 5.031190 7.670944 38 H 4.579060 11.772582 11.295514 6.808557 8.527457 39 H 2.673688 14.051954 13.176443 8.977427 9.943169 40 H 2.673786 13.254272 11.195599 8.607784 8.223787 41 H 4.593419 10.782258 8.884602 6.286210 6.423871 42 H 11.050812 5.198768 2.576540 4.790044 6.250705 43 H 11.275501 4.796830 3.545796 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334070 4.693354 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476199 8.882789 10.717880 8.887740 43 H 3.195256 6.906442 8.553768 10.580828 9.396904 41 42 43 41 H 0.000000 42 H 6.536480 0.000000 43 H 7.011944 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203054 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4808941894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000039 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1947 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2581 2031. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000009 -0.000000476 2 9 0.000000771 0.000001939 -0.000000413 3 9 0.000001402 -0.000000084 0.000000660 4 8 -0.000000468 0.000000027 -0.000000230 5 1 -0.000000342 0.000000079 -0.000000225 6 7 0.000000900 -0.000000015 0.000000333 7 7 0.000000110 -0.000000021 0.000000047 8 7 0.000000387 -0.000000439 0.000000301 9 7 -0.000000434 -0.000000245 -0.000000003 10 7 -0.000000645 -0.000000691 -0.000000248 11 6 0.000000329 0.000000025 0.000000321 12 6 0.000000927 -0.000000398 0.000000711 13 6 0.000000253 -0.000000610 0.000000374 14 6 0.000000011 -0.000000289 0.000000064 15 6 0.000000793 0.000000273 0.000000132 16 6 0.000000144 0.000000880 -0.000000259 17 6 0.000000580 0.000001560 -0.000000257 18 6 0.000001420 0.000001177 0.000000218 19 6 0.000001217 0.000000733 0.000000423 20 6 0.000001063 0.000000476 0.000000322 21 6 0.000000197 -0.000000281 0.000000230 22 6 -0.000000341 -0.000000084 -0.000000076 23 6 -0.000001074 0.000000078 -0.000000542 24 6 -0.000000728 -0.000000149 -0.000000349 25 6 -0.000000721 -0.000000268 -0.000000256 26 6 -0.000001181 -0.000000129 -0.000000579 27 6 -0.000001239 -0.000000311 -0.000000534 28 6 -0.000000690 -0.000000487 -0.000000232 29 6 -0.000000139 -0.000000507 0.000000056 30 6 -0.000000210 -0.000000513 0.000000055 31 6 -0.000000766 -0.000000420 0.000000209 32 1 0.000000225 0.000000394 -0.000000067 33 1 0.000001241 -0.000000581 0.000000844 34 1 -0.000000071 0.000000864 -0.000000418 35 1 0.000001573 0.000001542 0.000000101 36 1 0.000000381 -0.000000510 0.000000395 37 1 -0.000001534 0.000000138 -0.000000839 38 1 -0.000001616 0.000000020 -0.000000775 39 1 -0.000001606 -0.000000165 -0.000000696 40 1 0.000000182 -0.000000695 0.000000380 41 1 0.000000160 -0.000000532 0.000000308 42 1 0.000000608 -0.000000797 0.000000642 43 1 -0.000000116 -0.000000973 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000090 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 56 DE= -3.18D-12 DEPred=-4.11D-12 R= 7.75D-01 Trust test= 7.75D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00158 0.00270 0.00336 0.00900 Eigenvalues --- 0.01237 0.01393 0.01522 0.01566 0.01810 Eigenvalues --- 0.01849 0.01913 0.01915 0.01997 0.02079 Eigenvalues --- 0.02119 0.02148 0.02170 0.02175 0.02210 Eigenvalues --- 0.02218 0.02234 0.02241 0.02248 0.02380 Eigenvalues --- 0.02431 0.02525 0.02588 0.02597 0.02673 Eigenvalues --- 0.02864 0.03301 0.03758 0.05261 0.05448 Eigenvalues --- 0.05638 0.05908 0.06332 0.06617 0.07464 Eigenvalues --- 0.07526 0.08387 0.09245 0.10360 0.12571 Eigenvalues --- 0.12917 0.13941 0.15586 0.15884 0.15928 Eigenvalues --- 0.15993 0.16003 0.16013 0.16020 0.16157 Eigenvalues --- 0.16447 0.17867 0.19448 0.19691 0.21289 Eigenvalues --- 0.21848 0.22090 0.22897 0.22940 0.23963 Eigenvalues --- 0.24045 0.24307 0.24390 0.24440 0.24990 Eigenvalues --- 0.25109 0.25872 0.25997 0.26668 0.27757 Eigenvalues --- 0.29271 0.29815 0.30485 0.31947 0.32225 Eigenvalues --- 0.33215 0.33698 0.34411 0.34933 0.35000 Eigenvalues --- 0.35284 0.35334 0.35345 0.35417 0.35461 Eigenvalues --- 0.35482 0.35589 0.35630 0.35871 0.35889 Eigenvalues --- 0.35998 0.36246 0.36591 0.40858 0.42271 Eigenvalues --- 0.42752 0.43740 0.43948 0.46057 0.46378 Eigenvalues --- 0.46913 0.48085 0.48309 0.48498 0.49675 Eigenvalues --- 0.50583 0.51047 0.51768 0.52479 0.53473 Eigenvalues --- 0.54269 0.56231 0.56768 0.58981 0.60750 Eigenvalues --- 0.65160 0.67409 1.34913 Eigenvalue 1 is 2.67D-05 Eigenvector: D75 D76 D77 D88 D87 1 -0.30794 -0.28599 -0.26449 0.25702 0.25672 D78 D79 D86 D85 D80 1 -0.24254 -0.24119 0.24105 0.24075 -0.21924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.26047664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.55641 1.55641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012935 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 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45498 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21206 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 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-0.00000 3.14182 D1 0.00911 0.00000 -0.00000 -0.00000 -0.00000 0.00910 D2 3.12496 0.00000 -0.00000 -0.00001 -0.00001 3.12495 D3 -0.00771 -0.00000 0.00000 0.00000 0.00001 -0.00771 D4 3.14029 -0.00000 0.00001 -0.00001 -0.00001 3.14028 D5 -0.81330 0.00000 0.00000 0.00001 0.00001 -0.81329 D6 1.73280 0.00000 0.00000 0.00000 0.00001 1.73280 D7 2.95373 -0.00000 0.00000 0.00001 0.00001 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13209 D12 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13692 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 0.00000 -0.00000 0.00000 0.00000 -3.12942 D19 0.01041 0.00000 -0.00000 -0.00000 -0.00000 0.01041 D20 -0.87078 -0.00000 0.00000 -0.00001 -0.00001 -0.87079 D21 -3.02770 0.00000 0.00000 -0.00001 -0.00001 -3.02771 D22 1.18544 -0.00000 0.00000 -0.00001 -0.00001 1.18543 D23 2.25209 -0.00000 0.00000 -0.00001 -0.00001 2.25208 D24 0.09517 0.00000 0.00000 -0.00001 -0.00001 0.09516 D25 -1.97489 -0.00000 0.00000 -0.00001 -0.00001 -1.97490 D26 -0.00782 -0.00000 -0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 -0.00000 -0.00000 0.00001 0.00001 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00001 0.00001 -3.14066 D30 1.15053 0.00000 -0.00000 0.00000 0.00000 1.15053 D31 -1.34851 0.00000 -0.00000 0.00001 0.00001 -1.34851 D32 -2.65711 0.00000 -0.00000 0.00001 0.00000 -2.65711 D33 -3.01778 -0.00000 -0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 -0.00000 0.00001 0.00001 0.76637 D35 -0.54224 -0.00000 -0.00000 0.00001 0.00000 -0.54223 D36 -0.92286 -0.00000 -0.00000 0.00000 0.00000 -0.92285 D37 2.86129 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-0.00002 -0.00002 -2.52424 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00001 0.48889 D57 1.18737 0.00000 0.00001 -0.00001 -0.00001 1.18737 D58 -2.08269 0.00000 0.00001 -0.00001 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03833 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00001 -0.00000 -2.85011 D68 0.46634 -0.00000 0.00000 -0.00001 -0.00001 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69839 D73 2.76923 0.00000 -0.00000 0.00002 0.00002 2.76925 D74 -0.23946 -0.00000 -0.00000 0.00001 0.00001 -0.23945 D75 -0.08941 -0.00000 0.00002 0.00010 0.00012 -0.08929 D76 3.02495 0.00000 0.00002 0.00009 0.00011 3.02506 D77 1.24999 -0.00000 0.00002 0.00009 0.00011 1.25010 D78 -1.91885 0.00000 0.00002 0.00009 0.00011 -1.91874 D79 -2.68623 -0.00000 0.00002 0.00008 0.00010 -2.68613 D80 0.42813 0.00000 0.00002 0.00008 0.00010 0.42822 D81 0.00521 0.00000 -0.00000 -0.00000 -0.00001 0.00520 D82 -3.13557 -0.00000 -0.00000 -0.00002 -0.00002 -3.13559 D83 3.13970 0.00000 -0.00001 0.00001 0.00001 3.13971 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13889 -0.00000 -0.00006 0.00010 0.00004 3.13892 D86 -0.00272 -0.00000 -0.00006 0.00010 0.00004 -0.00268 D87 -0.00355 -0.00000 -0.00006 0.00011 0.00005 -0.00350 D88 3.13803 -0.00000 -0.00006 0.00012 0.00005 3.13808 D89 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D90 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00002 D91 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 D92 -3.14157 -0.00000 -0.00001 0.00001 0.00000 -3.14157 D93 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D94 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00012 D95 0.00022 0.00000 0.00000 -0.00001 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00001 -0.00001 -0.00000 3.14140 D100 -0.00013 0.00000 0.00000 -0.00001 -0.00000 -0.00014 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00023 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00010 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000129 0.000004 NO Predicted change in Energy=-1.638320D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736528 5.274773 7.320958 2 9 0 -1.123051 7.876926 3.772293 3 9 0 3.835585 9.718873 3.966074 4 8 0 3.139495 5.676826 4.877720 5 1 0 3.375704 5.429600 3.957656 6 7 0 5.315149 7.409280 0.968730 7 7 0 4.492530 6.003534 2.517577 8 7 0 4.995939 7.113642 3.109329 9 7 0 2.017795 7.547232 8.472108 10 7 0 -0.451189 9.375618 15.436187 11 6 0 4.704296 6.230992 1.235684 12 6 0 5.476615 7.937720 2.169025 13 6 0 4.934645 7.259055 4.554400 14 6 0 3.531382 6.986362 5.059799 15 6 0 2.381375 8.044130 4.921599 16 6 0 1.045446 7.519619 4.568197 17 6 0 0.092008 8.346779 4.105716 18 6 0 0.284547 9.777148 4.192018 19 6 0 1.559924 10.217665 4.182039 20 6 0 2.590074 9.395367 4.385823 21 6 0 3.041286 7.614094 6.291978 22 6 0 2.292340 6.927026 7.364098 23 6 0 1.092905 5.481096 8.897078 24 6 0 1.334558 6.743268 9.357985 25 6 0 0.942947 7.293586 10.668778 26 6 0 0.245082 6.523137 11.605722 27 6 0 -0.115595 7.053153 12.831497 28 6 0 0.219679 8.374892 13.142111 29 6 0 0.916492 9.154880 12.215279 30 6 0 1.272036 8.614070 10.991629 31 6 0 -0.151600 8.928610 14.411328 32 1 0 4.408047 5.522881 0.475094 33 1 0 5.924539 8.892947 2.399392 34 1 0 0.838228 6.466290 4.698044 35 1 0 -0.579071 10.397573 4.425419 36 1 0 3.648696 8.419202 6.691412 37 1 0 0.584223 4.665963 9.389214 38 1 0 -0.022756 5.497226 11.382005 39 1 0 -0.656012 6.448190 13.550109 40 1 0 1.176169 10.179191 12.456282 41 1 0 1.811741 9.211879 10.268318 42 1 0 5.280300 8.255074 4.811164 43 1 0 5.595968 6.520631 5.014134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247992 0.000000 3 F 5.950741 5.293240 0.000000 4 O 2.845940 4.922571 4.201641 0.000000 5 H 3.744686 5.124701 4.313864 0.981547 0.000000 6 N 7.596937 7.037690 4.062929 4.797403 4.076059 7 N 5.585616 6.051335 4.041468 2.740022 1.910635 8 N 5.634095 6.201948 2.977862 2.939053 2.486125 9 N 2.562875 5.662321 5.322099 4.204314 5.168033 10 N 9.352003 11.778960 12.249806 11.749693 12.726855 11 C 6.837585 6.565170 4.513867 4.002515 3.133132 12 C 6.900866 6.791889 3.015770 4.232116 3.728765 13 C 4.671100 6.139148 2.757673 2.414653 2.476551 14 C 3.356170 4.910654 2.958951 1.378990 1.913757 15 C 3.720496 3.691865 2.415061 2.486121 2.958655 16 C 3.618650 2.337415 3.603352 2.806552 3.189207 17 C 4.741250 1.344730 3.989551 4.124538 4.394828 18 C 5.671852 2.401738 3.558696 5.043169 5.339602 19 C 5.858002 3.584035 2.339672 4.857802 5.125717 20 C 5.130581 4.058248 1.353567 3.790960 4.065446 21 C 2.869428 4.874382 3.235867 2.400579 3.214484 22 C 1.743768 5.046609 4.660749 2.909080 3.875540 23 C 1.714926 6.075680 7.056617 4.514651 5.441665 24 C 2.543135 6.206849 6.646960 4.946501 5.920773 25 C 3.989144 7.222890 7.692569 6.401178 7.377798 26 C 4.705532 8.066421 9.026000 7.372916 8.336039 27 C 6.079395 9.152199 10.065467 8.703589 9.673167 28 C 6.767377 9.478628 9.953930 9.170880 10.148372 29 C 6.299370 8.779346 8.768613 8.418929 9.386894 30 C 4.984023 7.641900 7.559815 7.035246 8.002690 31 C 8.196884 10.734935 11.208278 10.596938 11.574291 32 H 7.352852 6.856099 5.488260 4.584326 3.633548 33 H 7.406243 7.251599 2.738681 4.923619 4.573786 34 H 3.017671 2.587184 4.483216 2.439543 2.839311 35 H 6.323704 2.660103 4.490081 6.026422 6.367088 36 H 3.733651 5.620044 3.025151 3.327069 4.060254 37 H 2.444614 6.691403 8.094054 5.282503 6.154456 38 H 4.431328 8.048686 9.365102 7.234488 8.165480 39 H 6.775210 9.892679 11.078156 9.497957 10.455018 40 H 7.123123 9.273538 8.908874 9.031088 9.981143 41 H 4.918677 7.252134 6.638619 6.581646 7.521706 42 H 5.266838 6.498088 2.223530 3.351841 3.512729 43 H 4.665713 6.966127 3.798175 2.600938 2.689994 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197088 6.630517 6.149532 0.000000 10 N 15.697912 14.237338 13.665254 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830428 15.431201 12 C 1.321373 2.197951 1.339524 7.200331 14.602191 13 C 3.608930 2.433197 1.453662 4.892801 12.324785 14 C 4.483027 2.890096 2.442430 3.774834 11.368326 15 C 4.963390 3.794776 3.314525 3.603500 10.970544 16 C 5.585580 4.287884 4.230782 4.023276 11.126447 17 C 6.164478 5.232359 5.153830 4.838731 11.390046 18 C 6.426767 5.895001 5.519393 5.127948 11.275365 19 C 5.684549 5.397176 4.753090 5.074008 11.463396 20 C 4.800740 4.314420 3.553013 4.521154 11.461248 21 C 5.792182 4.352714 3.768339 2.409351 9.945698 22 C 7.090182 5.402077 5.044535 1.299122 8.870241 23 C 9.187161 7.247649 7.169164 2.303245 7.766046 24 C 9.309580 7.570415 7.251799 1.377661 6.860225 25 C 10.640510 8.983643 8.579300 2.458656 5.385783 26 C 11.816786 10.045158 9.752335 3.743103 4.826375 27 C 13.051631 11.345196 10.984171 4.878498 3.505834 28 C 13.232061 11.694500 11.183029 5.072196 2.591196 29 C 12.201646 10.805760 10.184639 4.220039 3.506212 30 C 10.874593 9.433771 8.845869 2.835892 4.827375 31 C 14.590996 13.099058 12.550954 6.472157 1.157542 32 H 2.150585 2.099976 3.132943 8.588570 16.195371 33 H 2.149283 3.226969 2.128905 7.345167 14.520361 34 H 5.902529 4.280480 4.497738 4.099192 11.199754 35 H 7.457911 6.976287 6.602806 5.589620 11.058831 36 H 6.045336 4.895754 4.043621 2.567304 9.705405 37 H 10.040518 8.017690 8.055515 3.346330 7.734262 38 H 11.856875 9.961036 9.810060 4.102910 5.626887 39 H 13.959568 12.182855 11.891058 5.843220 3.488421 40 H 12.520680 11.278840 10.552430 4.848627 3.489105 41 H 10.099780 8.806480 8.111278 2.457616 5.643982 42 H 3.934575 3.309162 2.068809 4.954542 12.124219 43 H 4.151368 2.778087 2.083262 5.080828 12.382981 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611868 1.516224 0.000000 15 C 4.719046 4.143488 2.696361 1.568594 0.000000 16 C 5.114039 5.056293 3.897942 2.589578 1.478077 17 C 5.829823 5.736906 4.983532 3.819726 2.449177 18 C 6.391347 5.868012 5.300521 4.368463 2.816439 19 C 5.870404 4.958915 4.503417 3.885670 2.438440 20 C 4.940302 3.920593 3.176360 2.672754 1.468487 21 C 5.499516 4.799406 2.594232 1.467142 1.580617 22 C 6.622647 6.176560 3.871230 2.616971 2.687313 23 C 8.503026 8.397536 6.064565 4.789228 4.902421 24 C 8.808481 8.382392 6.025039 4.833170 4.740210 25 C 10.210784 9.654784 7.302086 6.185064 5.971805 26 C 11.291928 10.882152 8.500278 7.339173 7.180158 27 C 12.584522 12.072431 9.698333 8.585115 8.353645 28 C 12.902368 12.175184 9.860263 8.844160 8.506419 29 C 11.976981 11.099703 8.856002 7.920922 7.521796 30 C 10.613102 9.796646 7.529189 6.552914 6.196832 31 C 14.298757 13.510464 11.216788 10.236590 9.861705 32 H 1.080594 3.137306 4.464565 4.891814 5.498682 33 H 3.151066 1.079891 2.879853 4.054631 4.431256 34 H 5.195170 5.484130 4.174894 2.766663 2.218301 35 H 7.446394 6.914733 6.345707 5.379092 3.814333 36 H 5.972229 4.901540 2.750713 2.174615 2.208850 37 H 9.268461 9.315096 7.001837 5.728336 5.882291 38 H 11.217454 11.003549 8.619516 7.404033 7.348701 39 H 13.432242 13.013719 10.622416 9.482049 9.285684 40 H 12.407167 11.373025 9.224591 8.393399 7.923538 41 H 9.941882 8.980719 6.798154 5.919354 5.502319 42 H 4.148824 2.668361 1.085107 2.174893 2.908686 43 H 3.893027 3.180729 1.092692 2.116957 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773672 2.379248 1.349349 0.000000 20 C 2.436712 2.723661 2.344946 1.333758 0.000000 21 C 2.638887 3.743636 4.085125 3.663995 2.647632 22 C 3.118168 4.180217 4.713440 4.635757 3.879623 23 C 4.785085 5.671956 6.422390 6.699611 6.157471 24 C 4.860902 5.630409 6.082283 6.238000 5.773417 25 C 6.105627 6.701276 6.967782 7.142036 6.826861 26 C 7.152644 7.720052 8.096490 8.395798 8.116381 27 C 8.357496 8.823595 9.067572 9.361337 9.172569 28 C 8.655945 9.037341 9.059509 9.245267 9.128676 29 C 7.821033 8.191326 8.072130 8.128743 8.009937 30 C 6.519941 6.991402 6.968686 7.001779 6.781174 31 C 10.015258 10.324898 10.263749 10.451284 10.404104 32 H 5.661056 6.307457 6.994109 6.625273 5.796118 33 H 5.513193 6.101497 5.983714 4.897200 3.913693 34 H 1.081342 2.108064 3.394761 3.854857 3.427235 35 H 3.307878 2.181356 1.088688 2.160302 3.324073 36 H 3.477672 4.397852 4.405506 3.727518 2.718330 37 H 5.621235 6.458021 7.295537 7.673856 7.171096 38 H 7.187427 7.815210 8.373057 8.753681 8.424307 39 H 9.204219 9.662335 9.976997 10.338281 10.159087 40 H 8.325400 8.617720 8.321940 8.283227 8.230785 41 H 5.995191 6.456279 6.290729 6.173962 5.936599 42 H 4.305103 5.236835 5.259049 4.253088 2.952711 43 H 4.680181 5.869721 6.284264 5.536253 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023476 2.507536 1.399454 27 C 7.283260 5.975493 4.405848 3.776806 2.419851 28 C 7.447456 6.306955 5.211227 4.269047 2.794587 29 C 6.478755 5.512735 4.953612 3.762284 2.420079 30 C 5.120246 4.128695 3.772898 2.484472 1.398646 31 C 8.823056 7.722865 6.621261 5.702689 4.228241 32 H 6.330667 7.342085 9.051062 9.478472 10.911164 33 H 5.010074 6.458020 8.786657 8.608778 9.785548 34 H 2.951532 3.071573 4.320573 4.694476 6.028685 35 H 4.933435 5.378246 6.852954 6.430096 7.136582 36 H 1.084755 2.125747 4.475433 3.908274 4.940398 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852584 2.723935 2.737075 2.160598 39 H 8.228597 6.869410 5.064057 4.650090 3.401975 40 H 6.932318 6.144328 5.894656 4.629266 3.402394 41 H 4.458248 3.726395 4.039277 2.674032 2.143600 42 H 2.759864 4.148384 6.474868 6.207094 7.351784 43 H 3.058586 4.074487 6.036179 6.089189 7.363631 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925673 13.247105 13.642937 12.775536 11.401207 33 H 11.073787 12.194134 12.174557 11.022739 9.774973 34 H 6.933330 8.210191 8.679149 7.983950 6.664109 35 H 8.200441 9.058814 8.983872 8.028880 7.051424 36 H 6.271372 7.330528 7.305590 6.206390 4.917149 37 H 2.911533 4.247086 5.288978 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867441 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143683 1.082514 42 H 8.632442 9.740947 9.748278 8.641377 7.375175 43 H 8.490054 9.696221 9.920019 8.982942 7.668723 31 32 33 34 35 31 C 0.000000 32 H 15.053505 0.000000 33 H 13.461328 4.166536 0.000000 34 H 10.069293 5.609541 6.086299 0.000000 35 H 10.102423 8.014927 6.976076 4.187845 0.000000 36 H 8.619679 6.899848 4.881119 3.960570 5.188708 37 H 6.628215 9.737427 9.759302 5.031180 7.670976 38 H 4.579060 11.772569 11.295511 6.808503 8.527425 39 H 2.673690 14.051936 13.176455 8.977311 9.943013 40 H 2.673785 13.254250 11.195646 8.607560 8.223340 41 H 4.593418 10.782242 8.884639 6.286010 6.423497 42 H 11.050898 5.198770 2.576542 4.790047 6.250707 43 H 11.275644 4.796827 3.545804 4.768539 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242909 0.000000 39 H 8.334094 4.693353 2.450717 0.000000 40 H 6.514959 6.336639 4.950988 4.298106 0.000000 41 H 4.098414 4.790092 4.290026 4.949539 2.475244 42 H 2.494875 7.476189 8.882797 10.717919 8.887854 43 H 3.195262 6.906425 8.553782 10.580896 9.397087 41 42 43 41 H 0.000000 42 H 6.536582 0.000000 43 H 7.012106 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203106 0.0637714 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4844991493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000061 -0.000011 0.000014 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1202 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 -0.000000079 -0.000000551 2 9 0.000001118 0.000002142 -0.000000334 3 9 0.000001489 -0.000000145 0.000000482 4 8 -0.000000253 0.000000057 -0.000000274 5 1 -0.000000445 0.000000170 -0.000000233 6 7 0.000001005 -0.000000126 0.000000779 7 7 0.000000004 0.000000026 0.000000032 8 7 0.000000529 -0.000000703 0.000000719 9 7 -0.000000089 -0.000000149 0.000000220 10 7 -0.000000946 -0.000000084 0.000001113 11 6 0.000000463 0.000000233 0.000000073 12 6 0.000000671 -0.000000138 -0.000000087 13 6 0.000000383 -0.000000545 0.000000092 14 6 0.000000087 -0.000000445 0.000000323 15 6 0.000000570 0.000000268 0.000000706 16 6 0.000000107 0.000001014 -0.000000431 17 6 0.000000189 0.000000815 -0.000000421 18 6 0.000001444 0.000001883 0.000000018 19 6 0.000001274 0.000000471 0.000000541 20 6 0.000001159 0.000000443 0.000000599 21 6 0.000000191 0.000000250 -0.000000502 22 6 -0.000000662 -0.000000274 -0.000000013 23 6 -0.000001254 0.000000093 -0.000000739 24 6 -0.000000727 -0.000000192 -0.000000317 25 6 -0.000000750 -0.000000308 -0.000000328 26 6 -0.000001247 -0.000000184 -0.000000555 27 6 -0.000001287 -0.000000438 -0.000000403 28 6 -0.000000618 -0.000000267 -0.000000116 29 6 -0.000000156 -0.000000472 0.000000043 30 6 -0.000000220 -0.000000362 0.000000098 31 6 -0.000000433 -0.000001210 -0.000001292 32 1 0.000000220 0.000000265 0.000000060 33 1 0.000001342 -0.000000602 0.000001021 34 1 -0.000000077 0.000000793 -0.000000418 35 1 0.000001476 0.000001338 0.000000088 36 1 0.000000410 -0.000000671 0.000000597 37 1 -0.000001496 0.000000253 -0.000000804 38 1 -0.000001505 0.000000079 -0.000000754 39 1 -0.000001483 -0.000000137 -0.000000666 40 1 0.000000135 -0.000000730 0.000000377 41 1 0.000000087 -0.000000577 0.000000239 42 1 0.000000562 -0.000000782 0.000000647 43 1 -0.000000223 -0.000000973 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001333 RMS 0.000000146 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 57 DE= 8.91D-11 DEPred=-1.64D-10 R=-5.44D-01 Trust test=-5.44D-01 RLast= 2.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00095 0.00233 0.00366 0.00849 Eigenvalues --- 0.01110 0.01414 0.01544 0.01562 0.01804 Eigenvalues --- 0.01847 0.01925 0.01940 0.02028 0.02075 Eigenvalues --- 0.02104 0.02120 0.02162 0.02171 0.02204 Eigenvalues --- 0.02215 0.02234 0.02239 0.02249 0.02329 Eigenvalues --- 0.02418 0.02525 0.02595 0.02605 0.02642 Eigenvalues --- 0.02815 0.03600 0.03857 0.05213 0.05379 Eigenvalues --- 0.05644 0.05882 0.06368 0.06631 0.07412 Eigenvalues --- 0.07517 0.08270 0.09146 0.10439 0.12637 Eigenvalues --- 0.12763 0.14293 0.15324 0.15883 0.15940 Eigenvalues --- 0.15987 0.16002 0.16004 0.16017 0.16171 Eigenvalues --- 0.16449 0.17827 0.19550 0.20121 0.21198 Eigenvalues --- 0.21619 0.22136 0.22865 0.22904 0.23798 Eigenvalues --- 0.24073 0.24132 0.24402 0.24491 0.24985 Eigenvalues --- 0.25119 0.25562 0.26007 0.26704 0.27728 Eigenvalues --- 0.29033 0.29710 0.30328 0.32044 0.32292 Eigenvalues --- 0.33194 0.33808 0.34361 0.34943 0.35002 Eigenvalues --- 0.35290 0.35302 0.35343 0.35433 0.35454 Eigenvalues --- 0.35481 0.35587 0.35629 0.35837 0.35898 Eigenvalues --- 0.36002 0.36278 0.36611 0.40847 0.41878 Eigenvalues --- 0.42693 0.42777 0.44065 0.46051 0.46439 Eigenvalues --- 0.46915 0.48074 0.48289 0.48564 0.49575 Eigenvalues --- 0.50272 0.51082 0.51791 0.52523 0.53537 Eigenvalues --- 0.54323 0.56336 0.56852 0.58916 0.60493 Eigenvalues --- 0.65173 0.67427 1.32166 Eigenvalue 1 is 3.43D-05 Eigenvector: D87 D85 D88 D86 D79 1 0.34497 0.34114 0.33111 0.32728 -0.29343 D77 D75 D80 D78 D76 1 -0.29129 -0.28777 -0.26783 -0.26569 -0.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.74015071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.42473 0.01640 0.55887 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45498 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-9.855828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736434 5.274812 7.320928 2 9 0 -1.123055 7.876848 3.772177 3 9 0 3.835538 9.718883 3.966043 4 8 0 3.139503 5.676837 4.877735 5 1 0 3.375731 5.429606 3.957677 6 7 0 5.315219 7.409274 0.968770 7 7 0 4.492579 6.003539 2.517616 8 7 0 4.995961 7.113661 3.109365 9 7 0 2.017761 7.547250 8.472106 10 7 0 -0.451036 9.375571 15.436267 11 6 0 4.704374 6.230982 1.235726 12 6 0 5.476649 7.937733 2.169061 13 6 0 4.934631 7.259096 4.554432 14 6 0 3.531363 6.986383 5.059806 15 6 0 2.381340 8.044128 4.921570 16 6 0 1.045428 7.519590 4.568140 17 6 0 0.091985 8.346726 4.105627 18 6 0 0.284495 9.777101 4.191921 19 6 0 1.559865 10.217638 4.181968 20 6 0 2.590026 9.395363 4.385781 21 6 0 3.041229 7.614122 6.291966 22 6 0 2.292280 6.927053 7.364084 23 6 0 1.092827 5.481130 8.897055 24 6 0 1.334514 6.743289 9.357978 25 6 0 0.942936 7.293595 10.668786 26 6 0 0.245020 6.523165 11.605707 27 6 0 -0.115617 7.053167 12.831500 28 6 0 0.219750 8.374872 13.142155 29 6 0 0.916613 9.154843 12.215345 30 6 0 1.272115 8.614047 10.991676 31 6 0 -0.151485 8.928575 14.411392 32 1 0 4.408153 5.522855 0.475139 33 1 0 5.924558 8.892968 2.399426 34 1 0 0.838226 6.466258 4.697989 35 1 0 -0.579140 10.397511 4.425298 36 1 0 3.648620 8.419243 6.691405 37 1 0 0.584136 4.666000 9.389188 38 1 0 -0.022892 5.497281 11.381957 39 1 0 -0.656073 6.448218 13.550094 40 1 0 1.176361 10.179128 12.456380 41 1 0 1.811860 9.211841 10.268382 42 1 0 5.280261 8.255125 4.811189 43 1 0 5.595958 6.520691 5.014194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247943 0.000000 3 F 5.950736 5.293233 0.000000 4 O 2.845948 4.922571 4.201640 0.000000 5 H 3.744691 5.124693 4.313859 0.981547 0.000000 6 N 7.596943 7.037691 4.062930 4.797404 4.076060 7 N 5.585623 6.051327 4.041463 2.740020 1.910635 8 N 5.634106 6.201946 2.977861 2.939053 2.486126 9 N 2.562875 5.662393 5.322114 4.204313 5.168033 10 N 9.352004 11.779168 12.249841 11.749689 12.726854 11 C 6.837589 6.565165 4.513863 4.002516 3.133132 12 C 6.900876 6.791891 3.015773 4.232117 3.728767 13 C 4.671118 6.139145 2.757673 2.414654 2.476554 14 C 3.356176 4.910654 2.958951 1.378990 1.913756 15 C 3.720475 3.691866 2.415062 2.486121 2.958653 16 C 3.618613 2.337415 3.603349 2.806552 3.189202 17 C 4.741206 1.344730 3.989547 4.124539 4.394822 18 C 5.671809 2.401738 3.558695 5.043171 5.339599 19 C 5.857967 3.584033 2.339673 4.857800 5.125712 20 C 5.130561 4.058247 1.353567 3.790960 4.065443 21 C 2.869430 4.874385 3.235871 2.400579 3.214484 22 C 1.743768 5.046625 4.660755 2.909081 3.875541 23 C 1.714927 6.075687 7.056620 4.514656 5.441669 24 C 2.543135 6.206913 6.646972 4.946502 5.920775 25 C 3.989144 7.223000 7.692589 6.401178 7.377799 26 C 4.705532 8.066492 9.026012 7.372918 8.336042 27 C 6.079395 9.152307 10.065485 8.703589 9.673169 28 C 6.767377 9.478800 9.953960 9.170877 10.148371 29 C 6.299370 8.779556 8.768651 8.418924 9.386891 30 C 4.984022 7.642086 7.559849 7.035241 8.002688 31 C 8.196883 10.735128 11.208311 10.596934 11.574290 32 H 7.352852 6.856092 5.488255 4.584325 3.633546 33 H 7.406255 7.251606 2.738691 4.923621 4.573788 34 H 3.017636 2.587184 4.483212 2.439542 2.839302 35 H 6.323654 2.660104 4.490082 6.026422 6.367083 36 H 3.733658 5.620051 3.025161 3.327069 4.060254 37 H 2.444614 6.691402 8.094056 5.282508 6.154462 38 H 4.431329 8.048693 9.365104 7.234493 8.165485 39 H 6.775211 9.892762 11.078170 9.497960 10.455022 40 H 7.123122 9.273791 8.908921 9.031080 9.981139 41 H 4.918675 7.252352 6.638662 6.581638 7.521701 42 H 5.266855 6.498084 2.223529 3.351841 3.512730 43 H 4.665744 6.966126 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630514 6.149525 0.000000 10 N 15.697914 14.237326 13.665230 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200331 14.602177 13 C 3.608930 2.433197 1.453661 4.892783 12.324739 14 C 4.483030 2.890094 2.442431 3.774832 11.368319 15 C 4.963398 3.794777 3.314529 3.603523 10.970594 16 C 5.585585 4.287880 4.230782 4.023325 11.126556 17 C 6.164484 5.232354 5.153830 4.838792 11.390206 18 C 6.426779 5.895001 5.519398 5.128004 11.275529 19 C 5.684562 5.397176 4.753095 5.074044 11.463509 20 C 4.800749 4.314420 3.553016 4.521179 11.461313 21 C 5.792185 4.352713 3.768340 2.409350 9.945695 22 C 7.090186 5.402077 5.044536 1.299122 8.870241 23 C 9.187167 7.247652 7.169168 2.303245 7.766047 24 C 9.309584 7.570413 7.251795 1.377661 6.860226 25 C 10.640514 8.983639 8.579290 2.458656 5.385783 26 C 11.816791 10.045157 9.752331 3.743103 4.826375 27 C 13.051635 11.345193 10.984162 4.878498 3.505835 28 C 13.232063 11.694491 11.183010 5.072195 2.591197 29 C 12.201647 10.805748 10.184614 4.220038 3.506212 30 C 10.874595 9.433760 8.845847 2.835891 4.827376 31 C 14.590998 13.099048 12.550933 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588575 16.195384 33 H 2.149283 3.226969 2.128905 7.345165 14.520341 34 H 5.902527 4.280471 4.497735 4.099244 11.199862 35 H 7.457924 6.976287 6.602811 5.589681 11.059033 36 H 6.045340 4.895753 4.043622 2.567288 9.705378 37 H 10.040525 8.017695 8.055521 3.346330 7.734262 38 H 11.856881 9.961040 9.810064 4.102910 5.626888 39 H 13.959573 12.182854 11.891053 5.843220 3.488421 40 H 12.520680 11.278824 10.552399 4.848627 3.489105 41 H 10.099780 8.806465 8.111250 2.457614 5.643983 42 H 3.934574 3.309162 2.068808 4.954523 12.124168 43 H 4.151367 2.778091 2.083262 5.080795 12.382895 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611871 1.516224 0.000000 15 C 4.719051 4.143497 2.696361 1.568594 0.000000 16 C 5.114038 5.056298 3.897942 2.589579 1.478078 17 C 5.829823 5.736913 4.983531 3.819726 2.449178 18 C 6.391352 5.868023 5.300522 4.368464 2.816441 19 C 5.870410 4.958927 4.503416 3.885668 2.438438 20 C 4.940306 3.920603 3.176359 2.672753 1.468488 21 C 5.499518 4.799410 2.594232 1.467142 1.580615 22 C 6.622649 6.176564 3.871229 2.616972 2.687315 23 C 8.503030 8.397541 6.064569 4.789230 4.902418 24 C 8.808484 8.382393 6.025027 4.833169 4.740225 25 C 10.210787 9.654780 7.302064 6.185062 5.971833 26 C 11.291932 10.882153 8.500266 7.339172 7.180173 27 C 12.584526 12.072428 9.698313 8.585113 8.353669 28 C 12.902371 12.175175 9.860225 8.844154 8.506461 29 C 11.976983 11.099689 8.855953 7.920914 7.521852 30 C 10.613104 9.796635 7.529145 6.552906 6.196884 31 C 14.298760 13.510452 11.216746 10.236583 9.861752 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879852 4.054635 4.431268 34 H 5.195164 5.484130 4.174893 2.766663 2.218302 35 H 7.446399 6.914745 6.345707 5.379092 3.814333 36 H 5.972230 4.901544 2.750712 2.174615 2.208851 37 H 9.268467 9.315103 7.001843 5.728339 5.882287 38 H 11.217459 11.003555 8.619520 7.404036 7.348698 39 H 13.432247 13.013718 10.622402 9.482048 9.285700 40 H 12.407168 11.373006 9.224531 8.393388 7.923607 41 H 9.941883 8.980703 6.798098 5.919343 5.502386 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638889 3.743638 4.085126 3.663991 2.647630 22 C 3.118179 4.180229 4.713448 4.635758 3.879626 23 C 4.785088 5.671958 6.422387 6.699603 6.157469 24 C 4.860942 5.630460 6.082327 6.238026 5.773435 25 C 6.105690 6.701362 6.967864 7.142089 6.826894 26 C 7.152682 7.720104 8.096536 8.395824 8.116398 27 C 8.357553 8.823676 9.067648 9.361385 9.172599 28 C 8.656038 9.037475 9.059643 9.245358 9.128729 29 C 7.821150 8.191495 8.072305 8.128865 8.010008 30 C 6.520049 6.991555 6.968843 7.001888 6.781239 31 C 10.015360 10.325048 10.263901 10.451388 10.404165 32 H 5.661053 6.307455 6.994113 6.625278 5.796121 33 H 5.513202 6.101508 5.983731 4.897219 3.913708 34 H 1.081342 2.108063 3.394762 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477677 4.397858 4.405512 3.727519 2.718333 37 H 5.621233 6.458016 7.295528 7.673844 7.171091 38 H 7.187429 7.815210 8.373050 8.753670 8.424302 39 H 9.204262 9.662396 9.977051 10.338312 10.159107 40 H 8.325540 8.617926 8.322159 8.283384 8.230875 41 H 5.995322 6.456465 6.290926 6.174104 5.936684 42 H 4.305101 5.236832 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772898 2.484472 1.398646 31 C 8.823054 7.722864 6.621261 5.702689 4.228240 32 H 6.330667 7.342087 9.051066 9.478477 10.911172 33 H 5.010079 6.458025 8.786663 8.608778 9.785543 34 H 2.951538 3.071590 4.320584 4.694522 6.028753 35 H 4.933435 5.378252 6.852947 6.430143 7.136676 36 H 1.084755 2.125744 4.475431 3.908263 4.940381 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932315 6.144327 5.894656 4.629266 3.402394 41 H 4.458244 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148382 6.474871 6.207081 7.351759 43 H 3.058583 4.074481 6.036182 6.089164 7.363586 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925680 13.247113 13.642947 12.775547 11.401217 33 H 11.073786 12.194128 12.174542 11.022719 9.774957 34 H 6.933376 8.210255 8.679243 7.984063 6.664215 35 H 8.200492 9.058903 8.984036 8.029093 7.051611 36 H 6.271362 7.330513 7.305566 6.206358 4.917119 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740924 9.748236 8.641321 7.375126 43 H 8.490029 9.696180 9.919947 8.982850 7.668641 31 32 33 34 35 31 C 0.000000 32 H 15.053516 0.000000 33 H 13.461310 4.166536 0.000000 34 H 10.069395 5.609532 6.086303 0.000000 35 H 10.102610 8.014930 6.976095 4.187844 0.000000 36 H 8.619653 6.899848 4.881126 3.960577 5.188713 37 H 6.628214 9.737431 9.759310 5.031186 7.670961 38 H 4.579060 11.772573 11.295517 6.808514 8.527413 39 H 2.673689 14.051944 13.176452 8.977361 9.943075 40 H 2.673785 13.254263 11.195620 8.607692 8.223609 41 H 4.593418 10.782252 8.884617 6.286132 6.423732 42 H 11.050850 5.198769 2.576541 4.790045 6.250705 43 H 11.275563 4.796830 3.545798 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634692 2.242909 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514922 6.336639 4.950988 4.298106 0.000000 41 H 4.098373 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476194 8.882799 10.717902 8.887785 43 H 3.195256 6.906432 8.553786 10.580867 9.396975 41 42 43 41 H 0.000000 42 H 6.536518 0.000000 43 H 7.012002 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203077 0.0637710 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4824809827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000017 -0.000007 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2148 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2460 1661. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 0.000000064 -0.000000520 2 9 0.000000668 0.000001884 -0.000000486 3 9 0.000001393 -0.000000033 0.000000682 4 8 -0.000000408 -0.000000055 -0.000000249 5 1 -0.000000387 0.000000092 -0.000000207 6 7 0.000000907 -0.000000060 0.000000419 7 7 0.000000109 -0.000000040 0.000000012 8 7 0.000000405 -0.000000388 0.000000386 9 7 -0.000000301 -0.000000263 -0.000000000 10 7 -0.000000630 -0.000000718 -0.000000220 11 6 0.000000367 0.000000032 0.000000232 12 6 0.000000907 -0.000000376 0.000000612 13 6 0.000000206 -0.000000662 0.000000379 14 6 0.000000075 -0.000000008 0.000000146 15 6 0.000000514 0.000000095 0.000000102 16 6 0.000000291 0.000000967 -0.000000212 17 6 0.000000720 0.000001410 -0.000000186 18 6 0.000001352 0.000001228 0.000000154 19 6 0.000001390 0.000000814 0.000000407 20 6 0.000001049 0.000000353 0.000000411 21 6 0.000000130 -0.000000230 0.000000146 22 6 -0.000000278 -0.000000154 -0.000000096 23 6 -0.000001128 0.000000081 -0.000000626 24 6 -0.000000700 -0.000000136 -0.000000273 25 6 -0.000000735 -0.000000234 -0.000000245 26 6 -0.000001145 -0.000000126 -0.000000582 27 6 -0.000001186 -0.000000281 -0.000000472 28 6 -0.000000698 -0.000000507 -0.000000190 29 6 -0.000000193 -0.000000488 0.000000087 30 6 -0.000000284 -0.000000533 0.000000021 31 6 -0.000000736 -0.000000408 0.000000126 32 1 0.000000231 0.000000375 -0.000000051 33 1 0.000001240 -0.000000590 0.000000876 34 1 -0.000000079 0.000000912 -0.000000431 35 1 0.000001530 0.000001546 0.000000093 36 1 0.000000351 -0.000000518 0.000000406 37 1 -0.000001561 0.000000135 -0.000000830 38 1 -0.000001541 -0.000000010 -0.000000754 39 1 -0.000001514 -0.000000179 -0.000000662 40 1 0.000000113 -0.000000693 0.000000354 41 1 0.000000093 -0.000000508 0.000000254 42 1 0.000000604 -0.000000799 0.000000640 43 1 -0.000000099 -0.000000992 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000031 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 28 58 DE= -8.23D-11 DEPred=-9.86D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00193 0.00237 0.00326 0.00857 Eigenvalues --- 0.01120 0.01418 0.01539 0.01580 0.01781 Eigenvalues --- 0.01842 0.01914 0.01932 0.02002 0.02068 Eigenvalues --- 0.02119 0.02148 0.02162 0.02172 0.02204 Eigenvalues --- 0.02214 0.02234 0.02240 0.02245 0.02371 Eigenvalues --- 0.02416 0.02527 0.02569 0.02595 0.02630 Eigenvalues --- 0.02832 0.03540 0.04020 0.05052 0.05386 Eigenvalues --- 0.05609 0.05780 0.06376 0.06615 0.07355 Eigenvalues --- 0.07560 0.08019 0.09118 0.10177 0.12645 Eigenvalues --- 0.12920 0.14163 0.15551 0.15882 0.15937 Eigenvalues --- 0.15982 0.16000 0.16004 0.16017 0.16149 Eigenvalues --- 0.16464 0.17754 0.19569 0.19955 0.21279 Eigenvalues --- 0.21845 0.22270 0.22672 0.22918 0.23739 Eigenvalues --- 0.24059 0.24140 0.24406 0.24495 0.24982 Eigenvalues --- 0.25111 0.25434 0.25978 0.26732 0.27828 Eigenvalues --- 0.28713 0.29781 0.30529 0.31930 0.32321 Eigenvalues --- 0.33167 0.33802 0.34328 0.34898 0.34994 Eigenvalues --- 0.35243 0.35344 0.35346 0.35427 0.35463 Eigenvalues --- 0.35482 0.35568 0.35633 0.35717 0.35872 Eigenvalues --- 0.36003 0.36239 0.36350 0.40517 0.41007 Eigenvalues --- 0.42371 0.42767 0.43942 0.46044 0.46390 Eigenvalues --- 0.46884 0.48018 0.48187 0.48621 0.49611 Eigenvalues --- 0.50379 0.51261 0.51730 0.52466 0.53424 Eigenvalues --- 0.54277 0.56299 0.56880 0.58976 0.60147 Eigenvalues --- 0.65056 0.66282 1.29964 Eigenvalue 1 is 2.53D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.50789 0.49476 0.46515 0.45202 -0.07156 D77 D90 D79 D25 D76 1 -0.06897 0.06826 -0.06811 -0.06362 -0.06052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.66547156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83792 0.16208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 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-0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.216307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736364 5.274836 7.320905 2 9 0 -1.123052 7.876821 3.772103 3 9 0 3.835524 9.718889 3.966042 4 8 0 3.139501 5.676842 4.877742 5 1 0 3.375740 5.429608 3.957688 6 7 0 5.315255 7.409270 0.968794 7 7 0 4.492606 6.003538 2.517638 8 7 0 4.995973 7.113667 3.109387 9 7 0 2.017744 7.547256 8.472106 10 7 0 -0.450952 9.375547 15.436311 11 6 0 4.704415 6.230975 1.235749 12 6 0 5.476666 7.937737 2.169083 13 6 0 4.934624 7.259109 4.554452 14 6 0 3.531351 6.986391 5.059810 15 6 0 2.381323 8.044128 4.921554 16 6 0 1.045420 7.519580 4.568104 17 6 0 0.091980 8.346708 4.105572 18 6 0 0.284478 9.777085 4.191866 19 6 0 1.559845 10.217631 4.181932 20 6 0 2.590008 9.395363 4.385763 21 6 0 3.041198 7.614134 6.291961 22 6 0 2.292244 6.927065 7.364075 23 6 0 1.092768 5.481151 8.897037 24 6 0 1.334486 6.743299 9.357973 25 6 0 0.942931 7.293598 10.668791 26 6 0 0.245018 6.523168 11.605715 27 6 0 -0.115596 7.053162 12.831518 28 6 0 0.219790 8.374861 13.142180 29 6 0 0.916649 9.154833 12.215367 30 6 0 1.272128 8.614044 10.991689 31 6 0 -0.151421 8.928556 14.411427 32 1 0 4.408207 5.522842 0.475163 33 1 0 5.924566 8.892976 2.399450 34 1 0 0.838224 6.466246 4.697950 35 1 0 -0.579165 10.397489 4.425230 36 1 0 3.648578 8.419261 6.691403 37 1 0 0.584063 4.666026 9.389163 38 1 0 -0.022906 5.497288 11.381960 39 1 0 -0.656048 6.448213 13.550114 40 1 0 1.176411 10.179113 12.456408 41 1 0 1.811870 9.211837 10.268392 42 1 0 5.280244 8.255142 4.811207 43 1 0 5.595949 6.520711 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845953 4.922571 4.201641 0.000000 5 H 3.744694 5.124687 4.313862 0.981546 0.000000 6 N 7.596946 7.037680 4.062935 4.797404 4.076061 7 N 5.585629 6.051320 4.041467 2.740021 1.910636 8 N 5.634114 6.201940 2.977865 2.939053 2.486127 9 N 2.562875 5.662441 5.322117 4.204312 5.168032 10 N 9.352004 11.779289 12.249850 11.749687 12.726853 11 C 6.837591 6.565156 4.513869 4.002516 3.133133 12 C 6.900881 6.791882 3.015776 4.232117 3.728768 13 C 4.671131 6.139143 2.757673 2.414653 2.476555 14 C 3.356181 4.910654 2.958951 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806552 3.189198 17 C 4.741177 1.344730 3.989546 4.124539 4.394818 18 C 5.671781 2.401738 3.558695 5.043171 5.339597 19 C 5.857945 3.584032 2.339673 4.857800 5.125712 20 C 5.130546 4.058246 1.353567 3.790961 4.065444 21 C 2.869431 4.874388 3.235869 2.400579 3.214483 22 C 1.743768 5.046637 4.660753 2.909081 3.875541 23 C 1.714926 6.075693 7.056617 4.514658 5.441671 24 C 2.543135 6.206957 6.646973 4.946502 5.920776 25 C 3.989145 7.223070 7.692592 6.401177 7.377799 26 C 4.705533 8.066565 9.026016 7.372918 8.336043 27 C 6.079396 9.152398 10.065491 8.703589 9.673170 28 C 6.767377 9.478904 9.953967 9.170875 10.148371 29 C 6.299370 8.779658 8.768658 8.418921 9.386889 30 C 4.984022 7.642173 7.559854 7.035238 8.002686 31 C 8.196884 10.735243 11.208320 10.596931 11.574289 32 H 7.352852 6.856082 5.488261 4.584325 3.633547 33 H 7.406261 7.251597 2.738693 4.923620 4.573789 34 H 3.017616 2.587183 4.483211 2.439542 2.839295 35 H 6.323621 2.660104 4.490082 6.026422 6.367081 36 H 3.733663 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691399 8.094051 5.282512 6.154465 38 H 4.431330 8.048753 9.365108 7.234494 8.165488 39 H 6.775212 9.892852 11.078176 9.497960 10.455023 40 H 7.123122 9.273901 8.908928 9.031076 9.981137 41 H 4.918675 7.252435 6.638667 6.581634 7.521698 42 H 5.266867 6.498082 2.223527 3.351841 3.512731 43 H 4.665766 6.966124 3.798174 2.600938 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630512 6.149521 0.000000 10 N 15.697912 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200327 14.602167 13 C 3.608930 2.433197 1.453661 4.892773 12.324714 14 C 4.483029 2.890094 2.442430 3.774830 11.368314 15 C 4.963398 3.794777 3.314529 3.603539 10.970623 16 C 5.585579 4.287876 4.230779 4.023358 11.126620 17 C 6.164477 5.232350 5.153827 4.838833 11.390299 18 C 6.426777 5.895000 5.519397 5.128040 11.275621 19 C 5.684563 5.397178 4.753096 5.074068 11.463570 20 C 4.800751 4.314422 3.553018 4.521193 11.461346 21 C 5.792186 4.352713 3.768341 2.409349 9.945694 22 C 7.090186 5.402078 5.044536 1.299122 8.870241 23 C 9.187169 7.247655 7.169171 2.303245 7.766047 24 C 9.309585 7.570413 7.251792 1.377661 6.860226 25 C 10.640514 8.983637 8.579284 2.458656 5.385784 26 C 11.816792 10.045156 9.752326 3.743103 4.826376 27 C 13.051635 11.345190 10.984154 4.878498 3.505835 28 C 13.232062 11.694486 11.182999 5.072195 2.591197 29 C 12.201645 10.805742 10.184602 4.220037 3.506212 30 C 10.874594 9.433756 8.845837 2.835891 4.827376 31 C 14.590996 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588577 16.195391 33 H 2.149284 3.226969 2.128905 7.345160 14.520326 34 H 5.902517 4.280463 4.497729 4.099280 11.199928 35 H 7.457922 6.976286 6.602810 5.589720 11.059146 36 H 6.045341 4.895754 4.043623 2.567278 9.705362 37 H 10.040527 8.017699 8.055525 3.346329 7.734263 38 H 11.856883 9.961041 9.810061 4.102910 5.626889 39 H 13.959574 12.182852 11.891045 5.843220 3.488421 40 H 12.520677 11.278817 10.552384 4.848626 3.489104 41 H 10.099777 8.806459 8.111239 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954512 12.124139 43 H 4.151367 2.778090 2.083262 5.080776 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611870 1.516224 0.000000 15 C 4.719051 4.143496 2.696361 1.568594 0.000000 16 C 5.114033 5.056293 3.897941 2.589579 1.478078 17 C 5.829818 5.736906 4.983530 3.819726 2.449178 18 C 6.391351 5.868021 5.300521 4.368464 2.816441 19 C 5.870412 4.958927 4.503416 3.885667 2.438438 20 C 4.940309 3.920604 3.176359 2.672753 1.468488 21 C 5.499518 4.799411 2.594232 1.467143 1.580615 22 C 6.622650 6.176564 3.871228 2.616973 2.687317 23 C 8.503032 8.397543 6.064572 4.789232 4.902417 24 C 8.808486 8.382391 6.025020 4.833169 4.740236 25 C 10.210789 9.654776 7.302050 6.185060 5.971850 26 C 11.291935 10.882149 8.500254 7.339171 7.180190 27 C 12.584528 12.072422 9.698296 8.585111 8.353690 28 C 12.902372 12.175166 9.860204 8.844150 8.506486 29 C 11.976983 11.099680 8.855930 7.920909 7.521877 30 C 10.613104 9.796627 7.529126 6.552902 6.196907 31 C 14.298761 13.510443 11.216722 10.236579 9.861779 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195154 5.484122 4.174891 2.766664 2.218302 35 H 7.446398 6.914743 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750713 2.174616 2.208851 37 H 9.268470 9.315106 7.001849 5.728342 5.882283 38 H 11.217462 11.003553 8.619512 7.404037 7.348711 39 H 13.432250 13.013713 10.622387 9.482047 9.285721 40 H 12.407167 11.372995 9.224505 8.393383 7.923635 41 H 9.941881 8.980694 6.798077 5.919338 5.502409 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663989 2.647629 22 C 3.118189 4.180238 4.713454 4.635759 3.879626 23 C 4.785091 5.671960 6.422384 6.699598 6.157465 24 C 4.860969 5.630493 6.082354 6.238042 5.773444 25 C 6.105731 6.701417 6.967914 7.142120 6.826912 26 C 7.152724 7.720159 8.096585 8.395855 8.116415 27 C 8.357602 8.823745 9.067712 9.361426 9.172621 28 C 8.656094 9.037555 9.059720 9.245409 9.128757 29 C 7.821206 8.191576 8.072385 8.128918 8.010037 30 C 6.520099 6.991625 6.968910 7.001932 6.781263 31 C 10.015421 10.325136 10.263987 10.451445 10.404196 32 H 5.661048 6.307449 6.994112 6.625281 5.796124 33 H 5.513197 6.101502 5.983728 4.897218 3.913708 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727516 2.718330 37 H 5.621231 6.458011 7.295517 7.673833 7.171085 38 H 7.187463 7.815255 8.373088 8.753693 8.424315 39 H 9.204310 9.662463 9.977113 10.338352 10.159129 40 H 8.325600 8.618013 8.322249 8.283445 8.230907 41 H 5.995371 6.456533 6.290994 6.174151 5.936709 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342088 9.051068 9.478481 10.911176 33 H 5.010079 6.458024 8.786664 8.608775 9.785535 34 H 2.951544 3.071604 4.320594 4.694555 6.028798 35 H 4.933435 5.378257 6.852941 6.430173 7.136734 36 H 1.084755 2.125742 4.475430 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207073 7.351744 43 H 3.058584 4.074480 6.036186 6.089151 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642953 12.775552 11.401221 33 H 11.073779 12.194118 12.174530 11.022706 9.774945 34 H 6.933422 8.210308 8.679302 7.984122 6.664267 35 H 8.200550 9.058979 8.984129 8.029190 7.051692 36 H 6.271352 7.330501 7.305552 6.206342 4.917104 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632414 9.740905 9.748212 8.641295 7.375104 43 H 8.490006 9.696149 9.919909 8.982810 7.668607 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069458 5.609521 6.086296 0.000000 35 H 10.102716 8.014930 6.976093 4.187844 0.000000 36 H 8.619637 6.899849 4.881126 3.960582 5.188713 37 H 6.628215 9.737433 9.759312 5.031190 7.670946 38 H 4.579060 11.772580 11.295513 6.808554 8.527455 39 H 2.673688 14.051951 13.176444 8.977415 9.943149 40 H 2.673786 13.254267 11.195604 8.607753 8.223720 41 H 4.593419 10.782254 8.884605 6.286182 6.423813 42 H 11.050823 5.198768 2.576540 4.790044 6.250705 43 H 11.275521 4.796829 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334072 4.693355 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098357 4.790089 4.290025 4.949539 2.475246 42 H 2.494876 7.476199 8.882790 10.717885 8.887756 43 H 3.195257 6.906442 8.553769 10.580837 9.396930 41 42 43 41 H 0.000000 42 H 6.536494 0.000000 43 H 7.011967 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814456346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000038 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2747 1230. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000909 0.000000067 -0.000000481 2 9 0.000000732 0.000001947 -0.000000418 3 9 0.000001061 -0.000000140 0.000000761 4 8 -0.000000519 -0.000000009 -0.000000151 5 1 -0.000000345 0.000000117 -0.000000228 6 7 0.000000843 -0.000000060 0.000000323 7 7 0.000000208 0.000000119 0.000000092 8 7 0.000000354 -0.000000410 0.000000241 9 7 -0.000000472 -0.000000240 -0.000000133 10 7 -0.000000669 -0.000000768 -0.000000379 11 6 0.000000251 -0.000000006 0.000000176 12 6 0.000000978 -0.000000484 0.000000976 13 6 0.000000326 -0.000000636 0.000000343 14 6 0.000000046 -0.000000263 -0.000000024 15 6 0.000000780 0.000000547 -0.000000030 16 6 0.000000280 0.000000805 -0.000000178 17 6 0.000000451 0.000001484 -0.000000223 18 6 0.000001386 0.000001121 0.000000154 19 6 0.000001674 0.000000601 0.000000495 20 6 0.000001126 0.000000558 0.000000173 21 6 0.000000172 -0.000000317 0.000000350 22 6 -0.000000318 -0.000000075 -0.000000035 23 6 -0.000001072 0.000000016 -0.000000481 24 6 -0.000000705 -0.000000185 -0.000000388 25 6 -0.000000703 -0.000000280 -0.000000249 26 6 -0.000001187 -0.000000165 -0.000000436 27 6 -0.000001101 -0.000000135 -0.000000509 28 6 -0.000000759 -0.000000465 -0.000000127 29 6 -0.000000327 -0.000000635 0.000000152 30 6 -0.000000232 -0.000000370 0.000000111 31 6 -0.000000647 -0.000000420 0.000000035 32 1 0.000000211 0.000000397 -0.000000103 33 1 0.000001244 -0.000000581 0.000000798 34 1 -0.000000087 0.000000852 -0.000000403 35 1 0.000001463 0.000001639 0.000000124 36 1 0.000000392 -0.000000521 0.000000375 37 1 -0.000001540 0.000000118 -0.000000828 38 1 -0.000001557 -0.000000042 -0.000000768 39 1 -0.000001537 -0.000000201 -0.000000698 40 1 0.000000113 -0.000000675 0.000000317 41 1 0.000000101 -0.000000504 0.000000268 42 1 0.000000606 -0.000000839 0.000000644 43 1 -0.000000113 -0.000000962 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000096 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 59 DE= 1.86D-11 DEPred=-7.22D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00007 0.00064 0.00105 0.00324 0.00548 Eigenvalues --- 0.01062 0.01448 0.01540 0.01657 0.01757 Eigenvalues --- 0.01832 0.01875 0.01927 0.01996 0.02068 Eigenvalues --- 0.02118 0.02153 0.02171 0.02184 0.02211 Eigenvalues --- 0.02226 0.02234 0.02242 0.02246 0.02404 Eigenvalues --- 0.02427 0.02522 0.02572 0.02603 0.02649 Eigenvalues --- 0.02865 0.03553 0.03853 0.05307 0.05539 Eigenvalues --- 0.05636 0.05849 0.06373 0.06579 0.07502 Eigenvalues --- 0.07625 0.08494 0.09153 0.10123 0.12563 Eigenvalues --- 0.13263 0.14560 0.15790 0.15884 0.15920 Eigenvalues --- 0.15998 0.16003 0.16015 0.16043 0.16143 Eigenvalues --- 0.16741 0.17494 0.19596 0.20272 0.21325 Eigenvalues --- 0.21974 0.22585 0.22881 0.22910 0.23787 Eigenvalues --- 0.24051 0.24313 0.24422 0.24555 0.25006 Eigenvalues --- 0.25209 0.25765 0.25963 0.27389 0.28594 Eigenvalues --- 0.29036 0.29825 0.31055 0.31965 0.32434 Eigenvalues --- 0.33148 0.33832 0.34522 0.34985 0.35071 Eigenvalues --- 0.35300 0.35343 0.35400 0.35436 0.35479 Eigenvalues --- 0.35504 0.35596 0.35727 0.35846 0.35927 Eigenvalues --- 0.36005 0.36296 0.36381 0.40995 0.42530 Eigenvalues --- 0.42721 0.42873 0.44171 0.46039 0.46565 Eigenvalues --- 0.46789 0.47832 0.48307 0.48642 0.49659 Eigenvalues --- 0.50388 0.51741 0.52396 0.52618 0.53313 Eigenvalues --- 0.55344 0.56317 0.56913 0.59034 0.60386 Eigenvalues --- 0.64986 0.66420 1.41050 Eigenvalue 1 is 7.48D-05 Eigenvector: D87 D85 D88 D86 D75 1 -0.36816 -0.35918 -0.35525 -0.34627 -0.26179 D76 D79 D77 D80 D78 1 -0.22754 -0.22705 -0.22305 -0.19280 -0.18881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.97233387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13785 0.86215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 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0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000019 0.000004 NO Predicted change in Energy=-2.496733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736392 5.274826 7.320914 2 9 0 -1.123055 7.876839 3.772140 3 9 0 3.835531 9.718883 3.966035 4 8 0 3.139498 5.676839 4.877738 5 1 0 3.375729 5.429608 3.957681 6 7 0 5.315250 7.409268 0.968784 7 7 0 4.492588 6.003541 2.517626 8 7 0 4.995968 7.113662 3.109377 9 7 0 2.017748 7.547254 8.472104 10 7 0 -0.450987 9.375555 15.436293 11 6 0 4.704397 6.230979 1.235737 12 6 0 5.476669 7.937730 2.169076 13 6 0 4.934626 7.259100 4.554443 14 6 0 3.531355 6.986386 5.059807 15 6 0 2.381331 8.044129 4.921562 16 6 0 1.045422 7.519587 4.568122 17 6 0 0.091981 8.346721 4.105600 18 6 0 0.284487 9.777096 4.191894 19 6 0 1.559856 10.217635 4.181949 20 6 0 2.590018 9.395363 4.385769 21 6 0 3.041212 7.614128 6.291963 22 6 0 2.292258 6.927060 7.364078 23 6 0 1.092791 5.481143 8.897044 24 6 0 1.334495 6.743296 9.357974 25 6 0 0.942931 7.293597 10.668787 26 6 0 0.245031 6.523162 11.605717 27 6 0 -0.115593 7.053159 12.831516 28 6 0 0.219772 8.374866 13.142169 29 6 0 0.916619 9.154842 12.215351 30 6 0 1.272108 8.614051 10.991677 31 6 0 -0.151448 8.928563 14.411412 32 1 0 4.408181 5.522851 0.475149 33 1 0 5.924580 8.892963 2.399443 34 1 0 0.838222 6.466255 4.697970 35 1 0 -0.579151 10.397505 4.425266 36 1 0 3.648600 8.419250 6.691404 37 1 0 0.584091 4.666016 9.389172 38 1 0 -0.022877 5.497276 11.381969 39 1 0 -0.656035 6.448206 13.550116 40 1 0 1.176365 10.179128 12.456385 41 1 0 1.811840 9.211848 10.268377 42 1 0 5.280251 8.255131 4.811199 43 1 0 5.595951 6.520699 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247925 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845950 4.922571 4.201640 0.000000 5 H 3.744693 5.124688 4.313858 0.981547 0.000000 6 N 7.596948 7.037698 4.062930 4.797408 4.076063 7 N 5.585626 6.051322 4.041458 2.740021 1.910636 8 N 5.634110 6.201946 2.977861 2.939054 2.486128 9 N 2.562875 5.662415 5.322120 4.204312 5.168032 10 N 9.352004 11.779231 12.249854 11.749688 12.726853 11 C 6.837592 6.565165 4.513860 4.002518 3.133135 12 C 6.900881 6.791898 3.015776 4.232120 3.728770 13 C 4.671125 6.139145 2.757674 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913755 15 C 3.720467 3.691866 2.415063 2.486121 2.958651 16 C 3.618599 2.337415 3.603349 2.806553 3.189198 17 C 4.741189 1.344730 3.989546 4.124539 4.394818 18 C 5.671793 2.401738 3.558695 5.043171 5.339596 19 C 5.857954 3.584031 2.339673 4.857799 5.125709 20 C 5.130553 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874386 3.235873 2.400579 3.214483 22 C 1.743768 5.046629 4.660758 2.909081 3.875540 23 C 1.714927 6.075687 7.056622 4.514657 5.441670 24 C 2.543135 6.206933 6.646977 4.946502 5.920775 25 C 3.989144 7.223034 7.692596 6.401177 7.377799 26 C 4.705532 8.066538 9.026021 7.372917 8.336041 27 C 6.079395 9.152361 10.065496 8.703588 9.673168 28 C 6.767377 9.478853 9.953970 9.170876 10.148371 29 C 6.299370 8.779600 8.768660 8.418922 9.386890 30 C 4.984022 7.642120 7.559857 7.035240 8.002687 31 C 8.196883 10.735188 11.208323 10.596932 11.574289 32 H 7.352855 6.856090 5.488251 4.584327 3.633549 33 H 7.406261 7.251618 2.738700 4.923624 4.573791 34 H 3.017623 2.587184 4.483211 2.439542 2.839296 35 H 6.323635 2.660105 4.490082 6.026422 6.367080 36 H 3.733660 5.620053 3.025165 3.327068 4.060253 37 H 2.444615 6.691397 8.094056 5.282510 6.154463 38 H 4.431329 8.048740 9.365113 7.234492 8.165485 39 H 6.775211 9.892822 11.078181 9.497959 10.455021 40 H 7.123122 9.273833 8.908930 9.031079 9.981138 41 H 4.918675 7.252375 6.638668 6.581637 7.521700 42 H 5.266861 6.498083 2.223531 3.351841 3.512731 43 H 4.665755 6.966126 3.798175 2.600939 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149524 0.000000 10 N 15.697916 14.237323 13.665223 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602174 13 C 3.608930 2.433198 1.453662 4.892778 12.324725 14 C 4.483032 2.890093 2.442431 3.774831 11.368317 15 C 4.963404 3.794775 3.314530 3.603530 10.970610 16 C 5.585591 4.287877 4.230783 4.023340 11.126590 17 C 6.164492 5.232351 5.153832 4.838810 11.390255 18 C 6.426789 5.894999 5.519400 5.128020 11.275578 19 C 5.684570 5.397173 4.753096 5.074054 11.463544 20 C 4.800755 4.314417 3.553017 4.521187 11.461334 21 C 5.792188 4.352712 3.768340 2.409350 9.945695 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187172 7.247654 7.169170 2.303245 7.766047 24 C 9.309588 7.570413 7.251794 1.377661 6.860226 25 C 10.640517 8.983638 8.579287 2.458656 5.385783 26 C 11.816795 10.045155 9.752327 3.743103 4.826375 27 C 13.051638 11.345191 10.984156 4.878498 3.505835 28 C 13.232066 11.694488 11.183005 5.072195 2.591197 29 C 12.201649 10.805745 10.184609 4.220038 3.506213 30 C 10.874597 9.433758 8.845844 2.835891 4.827376 31 C 14.591000 13.099045 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195390 33 H 2.149284 3.226969 2.128905 7.345167 14.520337 34 H 5.902531 4.280467 4.497734 4.099260 11.199896 35 H 7.457934 6.976285 6.602813 5.589697 11.059092 36 H 6.045342 4.895752 4.043622 2.567284 9.705371 37 H 10.040529 8.017698 8.055524 3.346330 7.734262 38 H 11.856885 9.961039 9.810060 4.102910 5.626888 39 H 13.959577 12.182852 11.891047 5.843220 3.488421 40 H 12.520681 11.278821 10.552393 4.848626 3.489105 41 H 10.099782 8.806463 8.111247 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124152 43 H 4.151366 2.778094 2.083263 5.080784 12.382868 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719053 4.143503 2.696361 1.568594 0.000000 16 C 5.114040 5.056305 3.897942 2.589579 1.478079 17 C 5.829825 5.736921 4.983532 3.819726 2.449179 18 C 6.391355 5.868033 5.300522 4.368465 2.816441 19 C 5.870412 4.958936 4.503416 3.885667 2.438437 20 C 4.940307 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580614 22 C 6.622651 6.176567 3.871228 2.616972 2.687315 23 C 8.503034 8.397545 6.064570 4.789232 4.902417 24 C 8.808487 8.382394 6.025023 4.833169 4.740230 25 C 10.210790 9.654781 7.302056 6.185061 5.971842 26 C 11.291935 10.882152 8.500257 7.339171 7.180184 27 C 12.584529 12.072427 9.698301 8.585111 8.353683 28 C 12.902373 12.175173 9.860213 8.844152 8.506474 29 C 11.976985 11.099688 8.855943 7.920912 7.521863 30 C 10.613105 9.796634 7.529137 6.552905 6.196893 31 C 14.298763 13.510450 11.216732 10.236582 9.861767 32 H 1.080594 3.137306 4.464566 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054639 4.431277 34 H 5.195163 5.484135 4.174893 2.766663 2.218302 35 H 7.446403 6.914755 6.345708 5.379092 3.814333 36 H 5.972231 4.901546 2.750711 2.174615 2.208852 37 H 9.268471 9.315108 7.001846 5.728341 5.882284 38 H 11.217462 11.003555 8.619511 7.404035 7.348709 39 H 13.432251 13.013716 10.622390 9.482047 9.285715 40 H 12.407169 11.373004 9.224520 8.393387 7.923618 41 H 9.941884 8.980703 6.798092 5.919342 5.502392 42 H 4.148823 2.668359 1.085107 2.174893 2.908684 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638890 3.743639 4.085125 3.663989 2.647630 22 C 3.118182 4.180231 4.713449 4.635756 3.879627 23 C 4.785088 5.671956 6.422383 6.699599 6.157468 24 C 4.860954 5.630474 6.082338 6.238033 5.773441 25 C 6.105710 6.701389 6.967888 7.142105 6.826905 26 C 7.152708 7.720138 8.096568 8.395845 8.116412 27 C 8.357583 8.823717 9.067687 9.361412 9.172616 28 C 8.656066 9.037516 9.059683 9.245386 9.128747 29 C 7.821174 8.191529 8.072338 8.128888 8.010023 30 C 6.520068 6.991582 6.968867 7.001905 6.781250 31 C 10.015392 10.325094 10.263946 10.451420 10.404185 32 H 5.661053 6.307455 6.994115 6.625278 5.796120 33 H 5.513212 6.101521 5.983746 4.897233 3.913719 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477679 4.397860 4.405513 3.727519 2.718334 37 H 5.621230 6.458010 7.295519 7.673836 7.171089 38 H 7.187455 7.815246 8.373082 8.753691 8.424317 39 H 9.204294 9.662441 9.977094 10.338342 10.159126 40 H 8.325563 8.617959 8.322192 8.283407 8.230890 41 H 5.995335 6.456483 6.290942 6.174115 5.936692 42 H 4.305101 5.236831 5.259047 4.253083 2.952706 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342089 9.051069 9.478481 10.911176 33 H 5.010083 6.458028 8.786667 8.608780 9.785543 34 H 2.951540 3.071595 4.320587 4.694537 6.028775 35 H 4.933433 5.378251 6.852941 6.430155 7.136703 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207076 7.351750 43 H 3.058583 4.074480 6.036183 6.089156 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642952 12.775551 11.401220 33 H 11.073784 12.194125 12.174539 11.022717 9.774956 34 H 6.933403 8.210285 8.679273 7.984088 6.664235 35 H 8.200529 9.058949 8.984082 8.029132 7.051639 36 H 6.271356 7.330506 7.305559 6.206352 4.917114 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632417 9.740911 9.748222 8.641309 7.375116 43 H 8.490011 9.696158 9.919925 8.982831 7.668626 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461306 4.166537 0.000000 34 H 10.069428 5.609530 6.086310 0.000000 35 H 10.102664 8.014933 6.976110 4.187844 0.000000 36 H 8.619646 6.899848 4.881128 3.960579 5.188713 37 H 6.628214 9.737435 9.759314 5.031185 7.670949 38 H 4.579060 11.772580 11.295516 6.808542 8.527449 39 H 2.673689 14.051951 13.176450 8.977395 9.943126 40 H 2.673786 13.254266 11.195617 8.607716 8.223648 41 H 4.593418 10.782253 8.884617 6.286147 6.423749 42 H 11.050835 5.198768 2.576539 4.790044 6.250704 43 H 11.275538 4.796832 3.545793 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634687 2.242909 0.000000 39 H 8.334076 4.693353 2.450718 0.000000 40 H 6.514916 6.336639 4.950989 4.298106 0.000000 41 H 4.098370 4.790090 4.290025 4.949539 2.475245 42 H 2.494873 7.476196 8.882789 10.717888 8.887773 43 H 3.195253 6.906437 8.553768 10.580843 9.396956 41 42 43 41 H 0.000000 42 H 6.536510 0.000000 43 H 7.011991 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818315964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000009 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2453 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3217 2704. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 0.000000061 -0.000000562 2 9 0.000000535 0.000001850 -0.000000476 3 9 0.000001384 -0.000000047 0.000000671 4 8 -0.000000407 -0.000000015 -0.000000383 5 1 -0.000000364 0.000000012 -0.000000183 6 7 0.000000949 0.000000023 0.000000319 7 7 0.000000049 -0.000000113 0.000000164 8 7 0.000000469 -0.000000361 0.000000380 9 7 -0.000000177 -0.000000311 0.000000034 10 7 -0.000000566 -0.000000757 -0.000000338 11 6 0.000000399 0.000000108 0.000000320 12 6 0.000000847 -0.000000482 0.000000597 13 6 0.000000135 -0.000000619 0.000000360 14 6 0.000000001 -0.000000030 0.000000139 15 6 0.000000491 0.000000184 -0.000000100 16 6 0.000000354 0.000000944 -0.000000149 17 6 0.000000916 0.000001407 -0.000000180 18 6 0.000001271 0.000001132 0.000000084 19 6 0.000001456 0.000000985 0.000000340 20 6 0.000001029 0.000000179 0.000000590 21 6 0.000000107 -0.000000285 0.000000374 22 6 -0.000000244 -0.000000147 -0.000000133 23 6 -0.000001039 0.000000053 -0.000000616 24 6 -0.000000811 -0.000000055 -0.000000302 25 6 -0.000000700 -0.000000202 -0.000000245 26 6 -0.000001145 -0.000000122 -0.000000579 27 6 -0.000001143 -0.000000106 -0.000000397 28 6 -0.000000721 -0.000000487 -0.000000097 29 6 -0.000000279 -0.000000564 0.000000205 30 6 -0.000000267 -0.000000571 0.000000016 31 6 -0.000000779 -0.000000451 0.000000061 32 1 0.000000244 0.000000397 -0.000000057 33 1 0.000001206 -0.000000598 0.000000846 34 1 -0.000000071 0.000001012 -0.000000474 35 1 0.000001538 0.000001580 0.000000135 36 1 0.000000291 -0.000000460 0.000000383 37 1 -0.000001559 0.000000118 -0.000000837 38 1 -0.000001576 -0.000000014 -0.000000774 39 1 -0.000001535 -0.000000169 -0.000000689 40 1 0.000000135 -0.000000717 0.000000352 41 1 0.000000113 -0.000000512 0.000000239 42 1 0.000000613 -0.000000823 0.000000639 43 1 -0.000000079 -0.000001027 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000054 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 28 60 DE= -4.37D-11 DEPred=-2.50D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00037 0.00205 0.00257 0.00639 Eigenvalues --- 0.01150 0.01224 0.01511 0.01549 0.01708 Eigenvalues --- 0.01835 0.01867 0.01931 0.01980 0.02067 Eigenvalues --- 0.02118 0.02149 0.02169 0.02178 0.02206 Eigenvalues --- 0.02212 0.02234 0.02241 0.02244 0.02389 Eigenvalues --- 0.02418 0.02425 0.02531 0.02591 0.02610 Eigenvalues --- 0.02820 0.03365 0.03816 0.05288 0.05310 Eigenvalues --- 0.05651 0.05862 0.06412 0.06592 0.07398 Eigenvalues --- 0.07514 0.08384 0.09232 0.10288 0.12452 Eigenvalues --- 0.13228 0.14131 0.15525 0.15879 0.15919 Eigenvalues --- 0.15974 0.16003 0.16006 0.16018 0.16133 Eigenvalues --- 0.16458 0.17825 0.19611 0.19910 0.21330 Eigenvalues --- 0.21866 0.22251 0.22822 0.22892 0.23722 Eigenvalues --- 0.24118 0.24193 0.24399 0.24455 0.24991 Eigenvalues --- 0.25129 0.25823 0.25966 0.26989 0.28162 Eigenvalues --- 0.28960 0.29595 0.30612 0.31804 0.32269 Eigenvalues --- 0.33123 0.33862 0.34402 0.35004 0.35063 Eigenvalues --- 0.35246 0.35341 0.35360 0.35426 0.35473 Eigenvalues --- 0.35490 0.35579 0.35626 0.35758 0.35924 Eigenvalues --- 0.36005 0.36303 0.36496 0.40974 0.42406 Eigenvalues --- 0.42761 0.42864 0.43929 0.46051 0.46416 Eigenvalues --- 0.46866 0.48029 0.48119 0.48588 0.49677 Eigenvalues --- 0.50375 0.51477 0.51791 0.52606 0.53491 Eigenvalues --- 0.54566 0.56431 0.56884 0.59016 0.60302 Eigenvalues --- 0.65093 0.67040 1.31996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.11935587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.05782 0.19694 0.74524 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 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0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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=-3.473749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736417 5.274818 7.320922 2 9 0 -1.123055 7.876844 3.772162 3 9 0 3.835535 9.718885 3.966044 4 8 0 3.139503 5.676838 4.877737 5 1 0 3.375734 5.429606 3.957680 6 7 0 5.315226 7.409272 0.968775 7 7 0 4.492587 6.003537 2.517622 8 7 0 4.995965 7.113662 3.109370 9 7 0 2.017757 7.547251 8.472105 10 7 0 -0.451019 9.375566 15.436276 11 6 0 4.704384 6.230978 1.235731 12 6 0 5.476651 7.937733 2.169065 13 6 0 4.934630 7.259098 4.554437 14 6 0 3.531361 6.986385 5.059806 15 6 0 2.381337 8.044128 4.921566 16 6 0 1.045426 7.519588 4.568131 17 6 0 0.091984 8.346723 4.105616 18 6 0 0.284492 9.777098 4.191913 19 6 0 1.559861 10.217638 4.181964 20 6 0 2.590022 9.395363 4.385778 21 6 0 3.041223 7.614125 6.291965 22 6 0 2.292273 6.927055 7.364081 23 6 0 1.092813 5.481135 8.897050 24 6 0 1.334508 6.743291 9.357976 25 6 0 0.942935 7.293596 10.668786 26 6 0 0.245021 6.523165 11.605709 27 6 0 -0.115611 7.053165 12.831504 28 6 0 0.219759 8.374870 13.142160 29 6 0 0.916619 9.154841 12.215348 30 6 0 1.272117 8.614047 10.991678 31 6 0 -0.151471 8.928571 14.411399 32 1 0 4.408166 5.522849 0.475145 33 1 0 5.924557 8.892970 2.399430 34 1 0 0.838226 6.466255 4.697977 35 1 0 -0.579145 10.397507 4.425290 36 1 0 3.648610 8.419248 6.691404 37 1 0 0.584118 4.666006 9.389181 38 1 0 -0.022893 5.497282 11.381958 39 1 0 -0.656065 6.448216 13.550099 40 1 0 1.176369 10.179126 12.456384 41 1 0 1.811860 9.211841 10.268383 42 1 0 5.280258 8.255128 4.811192 43 1 0 5.595957 6.520695 5.014201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247935 0.000000 3 F 5.950734 5.293233 0.000000 4 O 2.845949 4.922572 4.201641 0.000000 5 H 3.744691 5.124694 4.313862 0.981547 0.000000 6 N 7.596943 7.037688 4.062933 4.797404 4.076060 7 N 5.585624 6.051329 4.041467 2.740020 1.910635 8 N 5.634107 6.201946 2.977865 2.939053 2.486126 9 N 2.562875 5.662403 5.322115 4.204312 5.168032 10 N 9.352004 11.779192 12.249842 11.749688 12.726853 11 C 6.837588 6.565165 4.513868 4.002515 3.133132 12 C 6.900877 6.791888 3.015775 4.232117 3.728767 13 C 4.671122 6.139146 2.757674 2.414654 2.476554 14 C 3.356178 4.910655 2.958952 1.378990 1.913756 15 C 3.720472 3.691866 2.415063 2.486121 2.958653 16 C 3.618607 2.337415 3.603349 2.806553 3.189202 17 C 4.741198 1.344730 3.989547 4.124540 4.394824 18 C 5.671800 2.401738 3.558695 5.043171 5.339601 19 C 5.857960 3.584032 2.339673 4.857801 5.125715 20 C 5.130557 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874386 3.235870 2.400579 3.214484 22 C 1.743768 5.046627 4.660755 2.909081 3.875540 23 C 1.714927 6.075687 7.056619 4.514656 5.441669 24 C 2.543135 6.206922 6.646972 4.946501 5.920775 25 C 3.989144 7.223014 7.692589 6.401177 7.377799 26 C 4.705533 8.066508 9.026013 7.372917 8.336041 27 C 6.079395 9.152326 10.065486 8.703589 9.673169 28 C 6.767377 9.478821 9.953960 9.170876 10.148371 29 C 6.299370 8.779576 8.768651 8.418922 9.386890 30 C 4.984022 7.642103 7.559849 7.035240 8.002687 31 C 8.196883 10.735151 11.208312 10.596933 11.574289 32 H 7.352851 6.856093 5.488260 4.584324 3.633546 33 H 7.406256 7.251602 2.738691 4.923620 4.573788 34 H 3.017633 2.587184 4.483212 2.439542 2.839300 35 H 6.323643 2.660104 4.490082 6.026422 6.367085 36 H 3.733660 5.620050 3.025159 3.327069 4.060254 37 H 2.444614 6.691399 8.094054 5.282509 6.154462 38 H 4.431329 8.048707 9.365105 7.234492 8.165485 39 H 6.775211 9.892781 11.078171 9.497959 10.455022 40 H 7.123122 9.273811 8.908921 9.031079 9.981138 41 H 4.918675 7.252367 6.638662 6.581636 7.521700 42 H 5.266859 6.498084 2.223530 3.351841 3.512730 43 H 4.665749 6.966126 3.798176 2.600939 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630513 6.149524 0.000000 10 N 15.697913 14.237325 13.665227 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200329 14.602175 13 C 3.608930 2.433197 1.453661 4.892781 12.324734 14 C 4.483029 2.890095 2.442430 3.774831 11.368318 15 C 4.963397 3.794777 3.314529 3.603527 10.970601 16 C 5.585582 4.287880 4.230782 4.023333 11.126571 17 C 6.164483 5.232357 5.153831 4.838800 11.390224 18 C 6.426781 5.895005 5.519400 5.128009 11.275544 19 C 5.684564 5.397181 4.753097 5.074047 11.463518 20 C 4.800750 4.314423 3.553018 4.521182 11.461319 21 C 5.792185 4.352713 3.768340 2.409350 9.945695 22 C 7.090185 5.402077 5.044536 1.299122 8.870241 23 C 9.187167 7.247653 7.169169 2.303245 7.766047 24 C 9.309584 7.570413 7.251794 1.377661 6.860226 25 C 10.640514 8.983638 8.579289 2.458656 5.385783 26 C 11.816790 10.045156 9.752330 3.743103 4.826375 27 C 13.051634 11.345192 10.984160 4.878498 3.505835 28 C 13.232062 11.694490 11.183008 5.072195 2.591197 29 C 12.201646 10.805747 10.184612 4.220038 3.506213 30 C 10.874594 9.433759 8.845845 2.835891 4.827376 31 C 14.590997 13.099047 12.550930 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588575 16.195386 33 H 2.149283 3.226969 2.128905 7.345164 14.520338 34 H 5.902521 4.280468 4.497732 4.099255 11.199879 35 H 7.457926 6.976291 6.602813 5.589685 11.059050 36 H 6.045341 4.895754 4.043623 2.567286 9.705374 37 H 10.040524 8.017695 8.055522 3.346329 7.734263 38 H 11.856880 9.961040 9.810063 4.102910 5.626888 39 H 13.959573 12.182853 11.891051 5.843220 3.488421 40 H 12.520679 11.278823 10.552396 4.848626 3.489105 41 H 10.099779 8.806464 8.111248 2.457614 5.643983 42 H 3.934574 3.309162 2.068808 4.954521 12.124162 43 H 4.151368 2.778090 2.083262 5.080790 12.382885 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611870 1.516224 0.000000 15 C 4.719050 4.143495 2.696361 1.568594 0.000000 16 C 5.114037 5.056295 3.897942 2.589579 1.478078 17 C 5.829824 5.736911 4.983532 3.819727 2.449178 18 C 6.391356 5.868023 5.300522 4.368464 2.816441 19 C 5.870414 4.958929 4.503416 3.885668 2.438438 20 C 4.940309 3.920603 3.176360 2.672753 1.468488 21 C 5.499518 4.799410 2.594232 1.467142 1.580616 22 C 6.622649 6.176563 3.871228 2.616972 2.687316 23 C 8.503030 8.397541 6.064570 4.789231 4.902418 24 C 8.808484 8.382392 6.025026 4.833169 4.740228 25 C 10.210787 9.654779 7.302061 6.185061 5.971837 26 C 11.291932 10.882151 8.500263 7.339172 7.180177 27 C 12.584526 12.072426 9.698309 8.585112 8.353675 28 C 12.902371 12.175172 9.860221 8.844153 8.506467 29 C 11.976983 11.099687 8.855948 7.920913 7.521858 30 C 10.613104 9.796632 7.529141 6.552905 6.196889 31 C 14.298760 13.510450 11.216741 10.236582 9.861759 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879852 4.054634 4.431265 34 H 5.195159 5.484125 4.174893 2.766664 2.218302 35 H 7.446403 6.914746 6.345708 5.379091 3.814333 36 H 5.972231 4.901544 2.750713 2.174616 2.208851 37 H 9.268466 9.315103 7.001845 5.728340 5.882286 38 H 11.217459 11.003553 8.619518 7.404036 7.348702 39 H 13.432247 13.013716 10.622398 9.482048 9.285706 40 H 12.407168 11.373003 9.224525 8.393387 7.923614 41 H 9.941882 8.980701 6.798094 5.919342 5.502391 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085124 3.663989 2.647630 22 C 3.118182 4.180230 4.713447 4.635756 3.879625 23 C 4.785089 5.671957 6.422383 6.699599 6.157467 24 C 4.860949 5.630466 6.082329 6.238026 5.773436 25 C 6.105700 6.701373 6.967870 7.142092 6.826897 26 C 7.152693 7.720115 8.096543 8.395828 8.116401 27 C 8.357565 8.823690 9.067658 9.361391 9.172603 28 C 8.656051 9.037491 9.059655 9.245365 9.128734 29 C 7.821162 8.191510 8.072317 8.128872 8.010013 30 C 6.520060 6.991568 6.968852 7.001893 6.781243 31 C 10.015374 10.325065 10.263915 10.451396 10.404170 32 H 5.661052 6.307457 6.994118 6.625284 5.796124 33 H 5.513198 6.101505 5.983729 4.897218 3.913706 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405508 3.727515 2.718331 37 H 5.621233 6.458013 7.295521 7.673839 7.171089 38 H 7.187438 7.815220 8.373056 8.753673 8.424305 39 H 9.204274 9.662410 9.977061 10.338318 10.159112 40 H 8.325553 8.617941 8.322172 8.283392 8.230880 41 H 5.995332 6.456477 6.290934 6.174109 5.936688 42 H 4.305101 5.236832 5.259047 4.253084 2.952707 43 H 4.680181 5.869721 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342087 9.051065 9.478478 10.911172 33 H 5.010079 6.458024 8.786662 8.608777 9.785540 34 H 2.951541 3.071596 4.320589 4.694533 6.028766 35 H 4.933432 5.378250 6.852941 6.430144 7.136683 36 H 1.084755 2.125743 4.475431 3.908262 4.940378 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148382 6.474872 6.207080 7.351756 43 H 3.058584 4.074481 6.036183 6.089161 7.363580 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925681 13.247114 13.642948 12.775548 11.401218 33 H 11.073783 12.194125 12.174539 11.022716 9.774954 34 H 6.933390 8.210270 8.679259 7.984079 6.664229 35 H 8.200499 9.058914 8.984049 8.029106 7.051621 36 H 6.271359 7.330510 7.305563 6.206354 4.917115 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740920 9.748231 8.641316 7.375121 43 H 8.490023 9.696172 9.919939 8.982842 7.668633 31 32 33 34 35 31 C 0.000000 32 H 15.053517 0.000000 33 H 13.461307 4.166536 0.000000 34 H 10.069412 5.609527 6.086298 0.000000 35 H 10.102625 8.014936 6.976093 4.187845 0.000000 36 H 8.619649 6.899849 4.881125 3.960579 5.188708 37 H 6.628214 9.737430 9.759310 5.031189 7.670951 38 H 4.579060 11.772574 11.295515 6.808527 8.527418 39 H 2.673689 14.051945 13.176450 8.977377 9.943086 40 H 2.673786 13.254264 11.195616 8.607708 8.223624 41 H 4.593418 10.782252 8.884614 6.286145 6.423740 42 H 11.050845 5.198769 2.576541 4.790045 6.250705 43 H 11.275554 4.796829 3.545799 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514917 6.336639 4.950988 4.298106 0.000000 41 H 4.098369 4.790090 4.290025 4.949539 2.475246 42 H 2.494876 7.476196 8.882797 10.717899 8.887780 43 H 3.195257 6.906435 8.553781 10.580859 9.396965 41 42 43 41 H 0.000000 42 H 6.536513 0.000000 43 H 7.011995 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203074 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4822776903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000019 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2159 361. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000096 -0.000000535 2 9 0.000000654 0.000001917 -0.000000485 3 9 0.000001298 -0.000000103 0.000000653 4 8 -0.000000401 0.000000010 -0.000000216 5 1 -0.000000381 0.000000127 -0.000000208 6 7 0.000000977 -0.000000139 0.000000536 7 7 -0.000000008 -0.000000037 0.000000017 8 7 0.000000387 -0.000000351 0.000000394 9 7 -0.000000149 -0.000000277 -0.000000022 10 7 -0.000000636 -0.000000621 -0.000000005 11 6 0.000000404 0.000000101 0.000000119 12 6 0.000000918 -0.000000355 0.000000520 13 6 0.000000249 -0.000000619 0.000000403 14 6 0.000000013 -0.000000225 0.000000118 15 6 0.000000515 0.000000318 0.000000270 16 6 0.000000302 0.000000934 -0.000000196 17 6 0.000000732 0.000001243 -0.000000230 18 6 0.000001307 0.000001383 0.000000062 19 6 0.000001417 0.000000667 0.000000394 20 6 0.000001199 0.000000363 0.000000479 21 6 0.000000149 -0.000000181 0.000000097 22 6 -0.000000407 -0.000000096 -0.000000130 23 6 -0.000001189 0.000000049 -0.000000603 24 6 -0.000000757 -0.000000168 -0.000000277 25 6 -0.000000744 -0.000000245 -0.000000256 26 6 -0.000001158 -0.000000165 -0.000000542 27 6 -0.000001164 -0.000000356 -0.000000463 28 6 -0.000000657 -0.000000474 -0.000000222 29 6 -0.000000197 -0.000000476 0.000000040 30 6 -0.000000293 -0.000000451 0.000000029 31 6 -0.000000744 -0.000000519 -0.000000045 32 1 0.000000242 0.000000359 -0.000000022 33 1 0.000001252 -0.000000613 0.000000884 34 1 -0.000000073 0.000000944 -0.000000434 35 1 0.000001501 0.000001551 0.000000114 36 1 0.000000383 -0.000000572 0.000000411 37 1 -0.000001564 0.000000152 -0.000000828 38 1 -0.000001535 -0.000000003 -0.000000749 39 1 -0.000001492 -0.000000189 -0.000000653 40 1 0.000000117 -0.000000685 0.000000354 41 1 0.000000065 -0.000000505 0.000000254 42 1 0.000000592 -0.000000811 0.000000631 43 1 -0.000000107 -0.000000975 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000652 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 0.000000065 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 61 DE= 6.32D-11 DEPred=-3.47D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00032 0.00081 0.00174 0.00298 0.00600 Eigenvalues --- 0.01010 0.01224 0.01540 0.01602 0.01794 Eigenvalues --- 0.01835 0.01897 0.01963 0.02001 0.02061 Eigenvalues --- 0.02116 0.02125 0.02159 0.02172 0.02200 Eigenvalues --- 0.02212 0.02234 0.02242 0.02251 0.02362 Eigenvalues --- 0.02448 0.02498 0.02533 0.02596 0.02621 Eigenvalues --- 0.02835 0.03533 0.03787 0.05195 0.05322 Eigenvalues --- 0.05661 0.05843 0.06403 0.06621 0.07381 Eigenvalues --- 0.07565 0.08321 0.08979 0.09917 0.12480 Eigenvalues --- 0.12805 0.13873 0.15509 0.15857 0.15890 Eigenvalues --- 0.15959 0.16001 0.16004 0.16018 0.16146 Eigenvalues --- 0.16436 0.17303 0.19610 0.19722 0.21249 Eigenvalues --- 0.21833 0.22206 0.22651 0.22894 0.23614 Eigenvalues --- 0.23993 0.24194 0.24401 0.24510 0.24986 Eigenvalues --- 0.25128 0.25628 0.25966 0.26968 0.28185 Eigenvalues --- 0.28607 0.29798 0.30579 0.31777 0.32346 Eigenvalues --- 0.33140 0.33796 0.34338 0.34960 0.35028 Eigenvalues --- 0.35208 0.35308 0.35344 0.35432 0.35471 Eigenvalues --- 0.35489 0.35538 0.35635 0.35717 0.35941 Eigenvalues --- 0.36007 0.36205 0.36436 0.40795 0.41856 Eigenvalues --- 0.42337 0.42762 0.43565 0.46032 0.46518 Eigenvalues --- 0.46903 0.48064 0.48127 0.48520 0.49631 Eigenvalues --- 0.50572 0.51670 0.51869 0.52017 0.53378 Eigenvalues --- 0.54497 0.56465 0.56804 0.59060 0.60341 Eigenvalues --- 0.65022 0.66502 1.23403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.18394085D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.24297 0.46672 0.29031 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 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-0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.471743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736394 5.274827 7.320914 2 9 0 -1.123056 7.876838 3.772142 3 9 0 3.835529 9.718884 3.966034 4 8 0 3.139500 5.676840 4.877739 5 1 0 3.375733 5.429608 3.957682 6 7 0 5.315247 7.409267 0.968783 7 7 0 4.492590 6.003539 2.517628 8 7 0 4.995969 7.113663 3.109377 9 7 0 2.017751 7.547254 8.472105 10 7 0 -0.450991 9.375556 15.436291 11 6 0 4.704397 6.230977 1.235738 12 6 0 5.476666 7.937730 2.169074 13 6 0 4.934627 7.259102 4.554443 14 6 0 3.531356 6.986388 5.059807 15 6 0 2.381331 8.044129 4.921560 16 6 0 1.045422 7.519586 4.568120 17 6 0 0.091981 8.346720 4.105601 18 6 0 0.284486 9.777095 4.191897 19 6 0 1.559854 10.217635 4.181951 20 6 0 2.590017 9.395363 4.385769 21 6 0 3.041212 7.614130 6.291962 22 6 0 2.292260 6.927061 7.364078 23 6 0 1.092794 5.481142 8.897044 24 6 0 1.334498 6.743295 9.357974 25 6 0 0.942933 7.293597 10.668788 26 6 0 0.245026 6.523164 11.605714 27 6 0 -0.115599 7.053161 12.831512 28 6 0 0.219771 8.374866 13.142168 29 6 0 0.916624 9.154840 12.215353 30 6 0 1.272114 8.614048 10.991680 31 6 0 -0.151451 8.928564 14.411411 32 1 0 4.408181 5.522848 0.475151 33 1 0 5.924575 8.892965 2.399440 34 1 0 0.838224 6.466253 4.697966 35 1 0 -0.579152 10.397503 4.425272 36 1 0 3.648597 8.419254 6.691403 37 1 0 0.584094 4.666015 9.389172 38 1 0 -0.022886 5.497280 11.381963 39 1 0 -0.656046 6.448210 13.550110 40 1 0 1.176374 10.179124 12.456389 41 1 0 1.811852 9.211844 10.268382 42 1 0 5.280251 8.255134 4.811198 43 1 0 5.595952 6.520701 5.014212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247923 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845949 4.922573 4.201641 0.000000 5 H 3.744691 5.124692 4.313859 0.981547 0.000000 6 N 7.596946 7.037698 4.062931 4.797406 4.076062 7 N 5.585624 6.051325 4.041460 2.740020 1.910635 8 N 5.634109 6.201948 2.977862 2.939054 2.486127 9 N 2.562875 5.662415 5.322121 4.204312 5.168032 10 N 9.352004 11.779227 12.249854 11.749687 12.726852 11 C 6.837590 6.565167 4.513862 4.002517 3.133133 12 C 6.900880 6.791897 3.015777 4.232119 3.728769 13 C 4.671125 6.139146 2.757675 2.414654 2.476555 14 C 3.356178 4.910655 2.958952 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958651 16 C 3.618599 2.337415 3.603348 2.806553 3.189199 17 C 4.741187 1.344730 3.989545 4.124540 4.394821 18 C 5.671790 2.401738 3.558695 5.043172 5.339599 19 C 5.857952 3.584032 2.339673 4.857800 5.125711 20 C 5.130553 4.058247 1.353567 3.790960 4.065443 21 C 2.869430 4.874386 3.235873 2.400579 3.214483 22 C 1.743768 5.046629 4.660758 2.909081 3.875540 23 C 1.714927 6.075687 7.056622 4.514656 5.441669 24 C 2.543135 6.206932 6.646977 4.946501 5.920774 25 C 3.989144 7.223033 7.692596 6.401176 7.377798 26 C 4.705532 8.066531 9.026021 7.372916 8.336041 27 C 6.079395 9.152355 10.065495 8.703588 9.673168 28 C 6.767377 9.478851 9.953971 9.170875 10.148370 29 C 6.299370 8.779601 8.768661 8.418922 9.386890 30 C 4.984022 7.642123 7.559858 7.035239 8.002686 31 C 8.196883 10.735184 11.208323 10.596932 11.574288 32 H 7.352851 6.856092 5.488253 4.584326 3.633547 33 H 7.406260 7.251616 2.738699 4.923623 4.573790 34 H 3.017625 2.587184 4.483211 2.439542 2.839297 35 H 6.323631 2.660105 4.490082 6.026422 6.367082 36 H 3.733661 5.620051 3.025164 3.327069 4.060254 37 H 2.444614 6.691396 8.094056 5.282509 6.154462 38 H 4.431329 8.048730 9.365112 7.234492 8.165485 39 H 6.775211 9.892812 11.078180 9.497958 10.455021 40 H 7.123122 9.273837 8.908932 9.031078 9.981138 41 H 4.918675 7.252383 6.638671 6.581636 7.521699 42 H 5.266861 6.498084 2.223531 3.351841 3.512731 43 H 4.665755 6.966127 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149523 0.000000 10 N 15.697916 14.237322 13.665224 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602175 13 C 3.608930 2.433198 1.453661 4.892778 12.324726 14 C 4.483031 2.890093 2.442431 3.774831 11.368317 15 C 4.963402 3.794774 3.314529 3.603532 10.970611 16 C 5.585589 4.287876 4.230783 4.023342 11.126590 17 C 6.164492 5.232353 5.153833 4.838811 11.390252 18 C 6.426790 5.895002 5.519402 5.128019 11.275573 19 C 5.684572 5.397176 4.753098 5.074054 11.463540 20 C 4.800755 4.314418 3.553018 4.521188 11.461333 21 C 5.792188 4.352712 3.768341 2.409350 9.945695 22 C 7.090188 5.402076 5.044536 1.299122 8.870241 23 C 9.187170 7.247652 7.169169 2.303245 7.766047 24 C 9.309587 7.570411 7.251794 1.377661 6.860226 25 C 10.640517 8.983636 8.579287 2.458656 5.385783 26 C 11.816794 10.045154 9.752327 3.743103 4.826375 27 C 13.051637 11.345190 10.984157 4.878498 3.505835 28 C 13.232065 11.694487 11.183005 5.072195 2.591197 29 C 12.201649 10.805744 10.184609 4.220038 3.506212 30 C 10.874597 9.433757 8.845843 2.835891 4.827376 31 C 14.591000 13.099044 12.550927 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588576 16.195388 33 H 2.149283 3.226969 2.128905 7.345167 14.520338 34 H 5.902526 4.280464 4.497733 4.099264 11.199899 35 H 7.457936 6.976288 6.602814 5.589694 11.059084 36 H 6.045343 4.895753 4.043623 2.567283 9.705370 37 H 10.040527 8.017695 8.055523 3.346330 7.734262 38 H 11.856883 9.961038 9.810060 4.102910 5.626888 39 H 13.959576 12.182851 11.891047 5.843220 3.488421 40 H 12.520682 11.278820 10.552393 4.848627 3.489105 41 H 10.099782 8.806462 8.111246 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124153 43 H 4.151366 2.778093 2.083262 5.080783 12.382869 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719051 4.143501 2.696361 1.568593 0.000000 16 C 5.114038 5.056302 3.897942 2.589579 1.478079 17 C 5.829826 5.736920 4.983532 3.819727 2.449179 18 C 6.391358 5.868034 5.300523 4.368464 2.816441 19 C 5.870414 4.958937 4.503416 3.885667 2.438437 20 C 4.940308 3.920609 3.176359 2.672753 1.468488 21 C 5.499518 4.799413 2.594232 1.467143 1.580615 22 C 6.622650 6.176566 3.871228 2.616972 2.687316 23 C 8.503031 8.397544 6.064570 4.789231 4.902418 24 C 8.808485 8.382394 6.025023 4.833169 4.740232 25 C 10.210789 9.654780 7.302056 6.185061 5.971843 26 C 11.291934 10.882152 8.500258 7.339171 7.180184 27 C 12.584527 12.072427 9.698302 8.585112 8.353683 28 C 12.902372 12.175173 9.860214 8.844152 8.506476 29 C 11.976984 11.099688 8.855942 7.920912 7.521866 30 C 10.613105 9.796634 7.529136 6.552905 6.196896 31 C 14.298762 13.510450 11.216733 10.236582 9.861768 32 H 1.080594 3.137306 4.464565 4.891813 5.498684 33 H 3.151066 1.079891 2.879851 4.054638 4.431274 34 H 5.195159 5.484131 4.174893 2.766664 2.218302 35 H 7.446406 6.914756 6.345708 5.379090 3.814333 36 H 5.972231 4.901547 2.750713 2.174616 2.208851 37 H 9.268468 9.315106 7.001846 5.728341 5.882284 38 H 11.217460 11.003554 8.619512 7.404036 7.348708 39 H 13.432249 13.013717 10.622391 9.482047 9.285714 40 H 12.407169 11.373004 9.224519 8.393387 7.923622 41 H 9.941883 8.980703 6.798090 5.919341 5.502397 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663988 2.647630 22 C 3.118184 4.180231 4.713447 4.635755 3.879627 23 C 4.785089 5.671956 6.422381 6.699597 6.157467 24 C 4.860956 5.630474 6.082337 6.238031 5.773441 25 C 6.105712 6.701388 6.967885 7.142103 6.826905 26 C 7.152707 7.720134 8.096561 8.395841 8.116410 27 C 8.357582 8.823713 9.067681 9.361407 9.172614 28 C 8.656067 9.037514 9.059679 9.245383 9.128746 29 C 7.821177 8.191531 8.072338 8.128888 8.010024 30 C 6.520073 6.991585 6.968868 7.001906 6.781252 31 C 10.015392 10.325091 10.263942 10.451416 10.404184 32 H 5.661052 6.307456 6.994118 6.625282 5.796122 33 H 5.513209 6.101519 5.983744 4.897232 3.913718 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405508 3.727515 2.718332 37 H 5.621231 6.458010 7.295517 7.673835 7.171088 38 H 7.187452 7.815238 8.373073 8.753685 8.424313 39 H 9.204291 9.662434 9.977085 10.338335 10.159123 40 H 8.325568 8.617963 8.322194 8.283409 8.230892 41 H 5.995342 6.456490 6.290947 6.174119 5.936696 42 H 4.305101 5.236832 5.259047 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342087 9.051066 9.478479 10.911174 33 H 5.010083 6.458028 8.786666 8.608780 9.785543 34 H 2.951542 3.071598 4.320590 4.694541 6.028778 35 H 4.933430 5.378248 6.852937 6.430151 7.136698 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148381 6.474872 6.207077 7.351751 43 H 3.058583 4.074479 6.036183 6.089155 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642951 12.775550 11.401219 33 H 11.073785 12.194126 12.174540 11.022718 9.774956 34 H 6.933404 8.210287 8.679276 7.984094 6.664241 35 H 8.200519 9.058939 8.984076 8.029130 7.051638 36 H 6.271356 7.330507 7.305559 6.206351 4.917113 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740913 9.748223 8.641309 7.375116 43 H 8.490012 9.696159 9.919925 8.982830 7.668624 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461307 4.166536 0.000000 34 H 10.069430 5.609525 6.086306 0.000000 35 H 10.102657 8.014937 6.976109 4.187845 0.000000 36 H 8.619645 6.899849 4.881129 3.960580 5.188707 37 H 6.628214 9.737432 9.759313 5.031188 7.670945 38 H 4.579060 11.772577 11.295517 6.808541 8.527436 39 H 2.673689 14.051948 13.176451 8.977395 9.943113 40 H 2.673785 13.254265 11.195618 8.607722 8.223649 41 H 4.593418 10.782253 8.884617 6.286155 6.423754 42 H 11.050836 5.198768 2.576540 4.790044 6.250704 43 H 11.275539 4.796831 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634688 2.242909 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514914 6.336639 4.950988 4.298106 0.000000 41 H 4.098367 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476196 8.882792 10.717891 8.887773 43 H 3.195256 6.906436 8.553771 10.580846 9.396953 41 42 43 41 H 0.000000 42 H 6.536509 0.000000 43 H 7.011987 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818974713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3203 1139. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2465 2408. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 0.000000055 -0.000000490 2 9 0.000000597 0.000001889 -0.000000468 3 9 0.000001353 -0.000000067 0.000000692 4 8 -0.000000411 0.000000037 -0.000000233 5 1 -0.000000371 0.000000082 -0.000000217 6 7 0.000000828 -0.000000021 0.000000457 7 7 0.000000165 -0.000000115 0.000000038 8 7 0.000000463 -0.000000344 0.000000349 9 7 -0.000000326 -0.000000235 -0.000000071 10 7 -0.000000701 -0.000000625 -0.000000099 11 6 0.000000356 0.000000065 0.000000196 12 6 0.000000889 -0.000000379 0.000000597 13 6 0.000000233 -0.000000631 0.000000390 14 6 -0.000000000 -0.000000188 0.000000123 15 6 0.000000489 0.000000326 0.000000059 16 6 0.000000380 0.000000913 -0.000000186 17 6 0.000000769 0.000001385 -0.000000184 18 6 0.000001291 0.000001193 0.000000157 19 6 0.000001485 0.000000909 0.000000379 20 6 0.000001054 0.000000217 0.000000455 21 6 0.000000159 -0.000000269 0.000000160 22 6 -0.000000328 -0.000000120 -0.000000115 23 6 -0.000001117 0.000000046 -0.000000610 24 6 -0.000000731 -0.000000145 -0.000000260 25 6 -0.000000712 -0.000000239 -0.000000251 26 6 -0.000001172 -0.000000157 -0.000000553 27 6 -0.000001199 -0.000000221 -0.000000454 28 6 -0.000000718 -0.000000454 -0.000000153 29 6 -0.000000233 -0.000000522 0.000000126 30 6 -0.000000240 -0.000000497 0.000000049 31 6 -0.000000659 -0.000000554 -0.000000097 32 1 0.000000225 0.000000374 -0.000000041 33 1 0.000001227 -0.000000592 0.000000872 34 1 -0.000000084 0.000000962 -0.000000433 35 1 0.000001516 0.000001557 0.000000102 36 1 0.000000366 -0.000000548 0.000000399 37 1 -0.000001547 0.000000131 -0.000000819 38 1 -0.000001553 -0.000000010 -0.000000762 39 1 -0.000001537 -0.000000175 -0.000000689 40 1 0.000000129 -0.000000702 0.000000346 41 1 0.000000120 -0.000000518 0.000000260 42 1 0.000000596 -0.000000820 0.000000632 43 1 -0.000000096 -0.000000997 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000650 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 0.000000041 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 62 DE= -5.91D-11 DEPred=-1.47D-11 R= 4.02D+00 Trust test= 4.02D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00041 0.00079 0.00168 0.00260 0.00538 Eigenvalues --- 0.00973 0.01180 0.01544 0.01573 0.01699 Eigenvalues --- 0.01840 0.01879 0.01933 0.01997 0.02066 Eigenvalues --- 0.02118 0.02158 0.02162 0.02173 0.02198 Eigenvalues --- 0.02212 0.02234 0.02241 0.02244 0.02351 Eigenvalues --- 0.02396 0.02423 0.02526 0.02591 0.02626 Eigenvalues --- 0.02861 0.03325 0.03956 0.05283 0.05319 Eigenvalues --- 0.05653 0.05856 0.06428 0.06623 0.07137 Eigenvalues --- 0.07529 0.08363 0.09142 0.10313 0.12549 Eigenvalues --- 0.12936 0.14665 0.15554 0.15830 0.15886 Eigenvalues --- 0.15961 0.16000 0.16004 0.16014 0.16076 Eigenvalues --- 0.16466 0.17255 0.19523 0.19633 0.21180 Eigenvalues --- 0.21891 0.22320 0.22653 0.22910 0.23578 Eigenvalues --- 0.23919 0.24054 0.24419 0.24433 0.24978 Eigenvalues --- 0.25104 0.25733 0.25988 0.26489 0.27916 Eigenvalues --- 0.28765 0.29625 0.30428 0.31420 0.32522 Eigenvalues --- 0.33131 0.33889 0.34328 0.34927 0.35013 Eigenvalues --- 0.35130 0.35340 0.35351 0.35363 0.35440 Eigenvalues --- 0.35468 0.35491 0.35615 0.35720 0.35901 Eigenvalues --- 0.36009 0.36129 0.36451 0.40811 0.41810 Eigenvalues --- 0.42454 0.42761 0.43995 0.45940 0.46237 Eigenvalues --- 0.46747 0.47617 0.48267 0.48536 0.49049 Eigenvalues --- 0.49798 0.51235 0.51779 0.52413 0.53195 Eigenvalues --- 0.54153 0.56294 0.56783 0.58862 0.60130 Eigenvalues --- 0.64828 0.66327 1.26748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.62861625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63724 0.36276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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-0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.677502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736369 5.274836 7.320908 2 9 0 -1.123056 7.876805 3.772102 3 9 0 3.835514 9.718892 3.966039 4 8 0 3.139502 5.676843 4.877743 5 1 0 3.375743 5.429609 3.957689 6 7 0 5.315264 7.409271 0.968795 7 7 0 4.492613 6.003540 2.517638 8 7 0 4.995974 7.113671 3.109388 9 7 0 2.017736 7.547260 8.472103 10 7 0 -0.450935 9.375540 15.436319 11 6 0 4.704427 6.230975 1.235749 12 6 0 5.476669 7.937741 2.169085 13 6 0 4.934622 7.259114 4.554453 14 6 0 3.531349 6.986393 5.059809 15 6 0 2.381319 8.044128 4.921554 16 6 0 1.045417 7.519574 4.568105 17 6 0 0.091974 8.346698 4.105571 18 6 0 0.284468 9.777075 4.191861 19 6 0 1.559833 10.217626 4.181926 20 6 0 2.589999 9.395362 4.385759 21 6 0 3.041196 7.614136 6.291960 22 6 0 2.292242 6.927068 7.364074 23 6 0 1.092771 5.481152 8.897039 24 6 0 1.334481 6.743303 9.357971 25 6 0 0.942927 7.293601 10.668789 26 6 0 0.244994 6.523178 11.605704 27 6 0 -0.115616 7.053171 12.831509 28 6 0 0.219796 8.374861 13.142183 29 6 0 0.916673 9.154826 12.215378 30 6 0 1.272148 8.614039 10.991698 31 6 0 -0.151408 8.928554 14.411433 32 1 0 4.408225 5.522840 0.475163 33 1 0 5.924564 8.892982 2.399451 34 1 0 0.838225 6.466240 4.697955 35 1 0 -0.579178 10.397478 4.425222 36 1 0 3.648577 8.419263 6.691400 37 1 0 0.584072 4.666024 9.389167 38 1 0 -0.022952 5.497306 11.381939 39 1 0 -0.656083 6.448227 13.550098 40 1 0 1.176455 10.179099 12.456428 41 1 0 1.811905 9.211827 10.268408 42 1 0 5.280238 8.255148 4.811207 43 1 0 5.595949 6.520719 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293233 0.000000 4 O 2.845953 4.922567 4.201642 0.000000 5 H 3.744695 5.124685 4.313863 0.981547 0.000000 6 N 7.596949 7.037690 4.062940 4.797407 4.076063 7 N 5.585632 6.051326 4.041471 2.740024 1.910639 8 N 5.634114 6.201942 2.977868 2.939055 2.486127 9 N 2.562875 5.662436 5.322115 4.204312 5.168033 10 N 9.352004 11.779300 12.249851 11.749686 12.726853 11 C 6.837596 6.565165 4.513874 4.002520 3.133136 12 C 6.900882 6.791888 3.015780 4.232119 3.728769 13 C 4.671130 6.139143 2.757676 2.414654 2.476554 14 C 3.356181 4.910652 2.958952 1.378990 1.913755 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603350 2.806550 3.189198 17 C 4.741177 1.344730 3.989547 4.124536 4.394817 18 C 5.671782 2.401738 3.558696 5.043169 5.339596 19 C 5.857947 3.584032 2.339673 4.857800 5.125711 20 C 5.130547 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874389 3.235869 2.400578 3.214483 22 C 1.743768 5.046634 4.660753 2.909082 3.875541 23 C 1.714927 6.075690 7.056617 4.514659 5.441672 24 C 2.543135 6.206952 6.646972 4.946502 5.920776 25 C 3.989144 7.223067 7.692591 6.401177 7.377800 26 C 4.705533 8.066547 9.026013 7.372918 8.336043 27 C 6.079395 9.152385 10.065488 8.703589 9.673170 28 C 6.767377 9.478909 9.953966 9.170875 10.148371 29 C 6.299369 8.779677 8.768660 8.418920 9.386889 30 C 4.984022 7.642190 7.559856 7.035238 8.002686 31 C 8.196884 10.735252 11.208320 10.596932 11.574289 32 H 7.352860 6.856095 5.488267 4.584330 3.633552 33 H 7.406260 7.251602 2.738696 4.923621 4.573789 34 H 3.017613 2.587183 4.483212 2.439538 2.839295 35 H 6.323624 2.660105 4.490082 6.026420 6.367080 36 H 3.733663 5.620057 3.025157 3.327067 4.060252 37 H 2.444614 6.691399 8.094052 5.282512 6.154466 38 H 4.431329 8.048718 9.365102 7.234495 8.165489 39 H 6.775211 9.892831 11.078171 9.497960 10.455024 40 H 7.123122 9.273932 8.908933 9.031076 9.981136 41 H 4.918675 7.252466 6.638672 6.581633 7.521698 42 H 5.266865 6.498081 2.223529 3.351841 3.512730 43 H 4.665764 6.966123 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630515 6.149521 0.000000 10 N 15.697914 14.237323 13.665215 7.611653 0.000000 11 C 1.353798 1.319026 2.091572 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200327 14.602166 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483031 2.890097 2.442431 3.774830 11.368314 15 C 4.963404 3.794783 3.314532 3.603536 10.970625 16 C 5.585588 4.287883 4.230782 4.023353 11.126623 17 C 6.164486 5.232356 5.153829 4.838828 11.390308 18 C 6.426785 5.895005 5.519399 5.128037 11.275632 19 C 5.684569 5.397182 4.753098 5.074066 11.463580 20 C 4.800757 4.314427 3.553021 4.521191 11.461350 21 C 5.792187 4.352716 3.768340 2.409349 9.945694 22 C 7.090189 5.402081 5.044537 1.299122 8.870241 23 C 9.187172 7.247659 7.169171 2.303245 7.766047 24 C 9.309587 7.570416 7.251793 1.377661 6.860226 25 C 10.640516 8.983640 8.579284 2.458656 5.385783 26 C 11.816794 10.045160 9.752327 3.743103 4.826375 27 C 13.051637 11.345194 10.984155 4.878497 3.505834 28 C 13.232064 11.694489 11.182999 5.072195 2.591197 29 C 12.201646 10.805744 10.184599 4.220037 3.506213 30 C 10.874595 9.433758 8.845835 2.835891 4.827376 31 C 14.590998 13.099045 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195399 33 H 2.149284 3.226969 2.128905 7.345159 14.520323 34 H 5.902527 4.280471 4.497732 4.099273 11.199930 35 H 7.457929 6.976291 6.602812 5.589718 11.059162 36 H 6.045340 4.895754 4.043620 2.567281 9.705363 37 H 10.040530 8.017703 8.055525 3.346330 7.734263 38 H 11.856885 9.961046 9.810064 4.102910 5.626888 39 H 13.959576 12.182856 11.891047 5.843220 3.488420 40 H 12.520678 11.278818 10.552380 4.848626 3.489106 41 H 10.099779 8.806460 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124134 43 H 4.151366 2.778091 2.083262 5.080776 12.382842 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070651 3.611871 1.516224 0.000000 15 C 4.719058 4.143500 2.696362 1.568594 0.000000 16 C 5.114043 5.056298 3.897941 2.589578 1.478078 17 C 5.829827 5.736912 4.983530 3.819725 2.449179 18 C 6.391358 5.868026 5.300522 4.368464 2.816441 19 C 5.870418 4.958932 4.503417 3.885668 2.438438 20 C 4.940315 3.920608 3.176361 2.672754 1.468488 21 C 5.499521 4.799411 2.594231 1.467142 1.580615 22 C 6.622654 6.176564 3.871227 2.616973 2.687316 23 C 8.503037 8.397544 6.064571 4.789232 4.902416 24 C 8.808490 8.382391 6.025020 4.833169 4.740234 25 C 10.210793 9.654776 7.302049 6.185060 5.971849 26 C 11.291939 10.882150 8.500256 7.339172 7.180184 27 C 12.584532 12.072422 9.698297 8.585111 8.353686 28 C 12.902376 12.175165 9.860202 8.844150 8.506486 29 C 11.976987 11.099678 8.855925 7.920909 7.521882 30 C 10.613108 9.796625 7.529120 6.552902 6.196911 31 C 14.298765 13.510442 11.216719 10.236579 9.861781 32 H 1.080594 3.137306 4.464566 4.891818 5.498694 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195164 5.484128 4.174891 2.766662 2.218302 35 H 7.446405 6.914748 6.345708 5.379092 3.814333 36 H 5.972231 4.901542 2.750709 2.174614 2.208852 37 H 9.268474 9.315107 7.001847 5.728342 5.882283 38 H 11.217466 11.003555 8.619517 7.404037 7.348701 39 H 13.432254 13.013714 10.622389 9.482047 9.285714 40 H 12.407171 11.372991 9.224496 8.393382 7.923643 41 H 9.941885 8.980691 6.798068 5.919337 5.502418 42 H 4.148823 2.668359 1.085107 2.174892 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743642 4.085128 3.663992 2.647630 22 C 3.118185 4.180236 4.713452 4.635759 3.879626 23 C 4.785089 5.671958 6.422383 6.699599 6.157465 24 C 4.860964 5.630489 6.082352 6.238041 5.773443 25 C 6.105728 6.701415 6.967913 7.142120 6.826911 26 C 7.152711 7.720144 8.096571 8.395846 8.116409 27 C 8.357593 8.823735 9.067703 9.361420 9.172617 28 C 8.656094 9.037559 9.059726 9.245414 9.128759 29 C 7.821215 8.191591 8.072404 8.128933 8.010044 30 C 6.520107 6.991639 6.968927 7.001946 6.781270 31 C 10.015424 10.325143 10.263996 10.451453 10.404199 32 H 5.661061 6.307461 6.994122 6.625288 5.796132 33 H 5.513201 6.101507 5.983732 4.897222 3.913711 34 H 1.081343 2.108063 3.394761 3.854854 3.427235 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397863 4.405517 3.727522 2.718333 37 H 5.621230 6.458011 7.295519 7.673835 7.171086 38 H 7.187441 7.815227 8.373061 8.753675 8.424304 39 H 9.204297 9.662446 9.977097 10.338341 10.159122 40 H 8.325615 8.618039 8.322279 8.283468 8.230919 41 H 5.995388 6.456560 6.291025 6.174175 5.936722 42 H 4.305100 5.236831 5.259047 4.253085 2.952707 43 H 4.680180 5.869719 6.284265 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330673 7.342094 9.051075 9.478487 10.911182 33 H 5.010078 6.458023 8.786663 8.608774 9.785534 34 H 2.951541 3.071599 4.320590 4.694549 6.028793 35 H 4.933438 5.378257 6.852943 6.430172 7.136735 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144326 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148380 6.474871 6.207072 7.351742 43 H 3.058582 4.074479 6.036185 6.089151 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925692 13.247126 13.642960 12.775559 11.401228 33 H 11.073779 12.194118 12.174527 11.022702 9.774942 34 H 6.933409 8.210298 8.679301 7.984128 6.664272 35 H 8.200535 9.058970 8.984139 8.029215 7.051714 36 H 6.271355 7.330504 7.305553 6.206342 4.917104 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632415 9.740905 9.748208 8.641288 7.375097 43 H 8.490011 9.696151 9.919905 8.982800 7.668597 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461293 4.166537 0.000000 34 H 10.069459 5.609535 6.086300 0.000000 35 H 10.102729 8.014939 6.976096 4.187844 0.000000 36 H 8.619639 6.899851 4.881122 3.960581 5.188720 37 H 6.628215 9.737441 9.759312 5.031187 7.670949 38 H 4.579060 11.772585 11.295515 6.808532 8.527426 39 H 2.673689 14.051957 13.176444 8.977400 9.943132 40 H 2.673786 13.254275 11.195598 8.607765 8.223759 41 H 4.593419 10.782261 8.884600 6.286195 6.423852 42 H 11.050819 5.198769 2.576539 4.790042 6.250705 43 H 11.275515 4.796829 3.545797 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242910 0.000000 39 H 8.334076 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950989 4.298106 0.000000 41 H 4.098354 4.790090 4.290025 4.949539 2.475246 42 H 2.494870 7.476196 8.882795 10.717887 8.887745 43 H 3.195252 6.906439 8.553781 10.580843 9.396914 41 42 43 41 H 0.000000 42 H 6.536483 0.000000 43 H 7.011951 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811484329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000002 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2439 2413. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 -0.000000002 -0.000000552 2 9 0.000000697 0.000001993 -0.000000429 3 9 0.000001160 -0.000000180 0.000000755 4 8 -0.000000332 -0.000000109 -0.000000507 5 1 -0.000000401 -0.000000024 -0.000000189 6 7 0.000000940 0.000000038 0.000000345 7 7 -0.000000062 -0.000000006 0.000000407 8 7 0.000000360 -0.000000610 0.000000431 9 7 -0.000000241 -0.000000178 0.000000120 10 7 -0.000000831 -0.000000324 0.000000503 11 6 0.000000557 0.000000347 0.000000293 12 6 0.000000839 -0.000000521 0.000000356 13 6 0.000000371 -0.000000592 0.000000266 14 6 0.000000016 -0.000000189 0.000000140 15 6 0.000000727 0.000000583 -0.000000044 16 6 0.000000412 0.000000862 -0.000000156 17 6 0.000000605 0.000001057 -0.000000200 18 6 0.000001372 0.000001558 0.000000058 19 6 0.000001809 0.000000527 0.000000550 20 6 0.000000953 0.000000283 0.000000259 21 6 -0.000000062 -0.000000034 0.000000171 22 6 -0.000000140 -0.000000265 -0.000000020 23 6 -0.000001084 -0.000000024 -0.000000520 24 6 -0.000000756 -0.000000147 -0.000000372 25 6 -0.000000684 -0.000000289 -0.000000248 26 6 -0.000001142 -0.000000202 -0.000000482 27 6 -0.000001176 -0.000000422 -0.000000453 28 6 -0.000000624 -0.000000410 -0.000000261 29 6 -0.000000228 -0.000000483 -0.000000000 30 6 -0.000000266 -0.000000371 0.000000062 31 6 -0.000000637 -0.000000851 -0.000000590 32 1 0.000000171 0.000000386 -0.000000010 33 1 0.000001240 -0.000000622 0.000000861 34 1 -0.000000095 0.000001040 -0.000000466 35 1 0.000001426 0.000001566 0.000000157 36 1 0.000000204 -0.000000470 0.000000441 37 1 -0.000001543 0.000000197 -0.000000859 38 1 -0.000001515 0.000000046 -0.000000729 39 1 -0.000001516 -0.000000166 -0.000000658 40 1 0.000000071 -0.000000672 0.000000339 41 1 0.000000047 -0.000000538 0.000000265 42 1 0.000000606 -0.000000827 0.000000623 43 1 -0.000000200 -0.000000955 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000670 RMS 0.000000122 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 63 DE= 1.64D-11 DEPred=-4.68D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00012 0.00053 0.00167 0.00269 0.00449 Eigenvalues --- 0.01156 0.01306 0.01543 0.01627 0.01689 Eigenvalues --- 0.01836 0.01873 0.01911 0.01980 0.02064 Eigenvalues --- 0.02118 0.02158 0.02171 0.02191 0.02209 Eigenvalues --- 0.02224 0.02234 0.02242 0.02247 0.02415 Eigenvalues --- 0.02419 0.02482 0.02540 0.02588 0.02622 Eigenvalues --- 0.02941 0.03432 0.03794 0.05220 0.05519 Eigenvalues --- 0.05657 0.05956 0.06432 0.06622 0.07432 Eigenvalues --- 0.07536 0.08939 0.09344 0.10213 0.12681 Eigenvalues --- 0.13335 0.14168 0.15761 0.15876 0.15891 Eigenvalues --- 0.15998 0.16003 0.16013 0.16035 0.16114 Eigenvalues --- 0.16936 0.17394 0.19066 0.19694 0.21208 Eigenvalues --- 0.22002 0.22438 0.22704 0.22923 0.23674 Eigenvalues --- 0.24024 0.24328 0.24434 0.24650 0.25004 Eigenvalues --- 0.25191 0.25942 0.26016 0.27229 0.28081 Eigenvalues --- 0.29284 0.29842 0.31142 0.31412 0.32376 Eigenvalues --- 0.33107 0.33886 0.34521 0.34994 0.35071 Eigenvalues --- 0.35312 0.35343 0.35400 0.35427 0.35464 Eigenvalues --- 0.35486 0.35599 0.35690 0.35889 0.35957 Eigenvalues --- 0.36012 0.36253 0.36875 0.40917 0.42450 Eigenvalues --- 0.42751 0.43641 0.44668 0.46017 0.46700 Eigenvalues --- 0.47000 0.47770 0.48096 0.48348 0.49731 Eigenvalues --- 0.50411 0.51687 0.52156 0.52905 0.53282 Eigenvalues --- 0.54520 0.56510 0.56786 0.58961 0.61421 Eigenvalues --- 0.65025 0.68292 1.58484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.10619481D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.06523 0.59470 0.34007 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 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0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.243043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736399 5.274824 7.320917 2 9 0 -1.123054 7.876836 3.772142 3 9 0 3.835532 9.718886 3.966043 4 8 0 3.139501 5.676840 4.877738 5 1 0 3.375735 5.429607 3.957682 6 7 0 5.315236 7.409271 0.968781 7 7 0 4.492593 6.003538 2.517627 8 7 0 4.995967 7.113664 3.109375 9 7 0 2.017752 7.547253 8.472105 10 7 0 -0.450995 9.375559 15.436288 11 6 0 4.704395 6.230977 1.235737 12 6 0 5.476656 7.937735 2.169071 13 6 0 4.934628 7.259102 4.554442 14 6 0 3.531357 6.986387 5.059807 15 6 0 2.381332 8.044129 4.921563 16 6 0 1.045424 7.519586 4.568124 17 6 0 0.091983 8.346718 4.105602 18 6 0 0.284488 9.777094 4.191896 19 6 0 1.559856 10.217635 4.181952 20 6 0 2.590018 9.395363 4.385773 21 6 0 3.041215 7.614127 6.291964 22 6 0 2.292263 6.927059 7.364080 23 6 0 1.092797 5.481140 8.897046 24 6 0 1.334499 6.743294 9.357975 25 6 0 0.942933 7.293597 10.668788 26 6 0 0.245021 6.523166 11.605712 27 6 0 -0.115605 7.053164 12.831509 28 6 0 0.219769 8.374867 13.142167 29 6 0 0.916628 9.154839 12.215354 30 6 0 1.272119 8.614047 10.991681 31 6 0 -0.151454 8.928566 14.411409 32 1 0 4.408181 5.522847 0.475151 33 1 0 5.924560 8.892972 2.399437 34 1 0 0.838225 6.466253 4.697972 35 1 0 -0.579151 10.397502 4.425267 36 1 0 3.648601 8.419251 6.691404 37 1 0 0.584099 4.666013 9.389175 38 1 0 -0.022896 5.497283 11.381960 39 1 0 -0.656057 6.448214 13.550105 40 1 0 1.176381 10.179122 12.456391 41 1 0 1.811860 9.211841 10.268385 42 1 0 5.280253 8.255132 4.811197 43 1 0 5.595954 6.520700 5.014209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247927 0.000000 3 F 5.950733 5.293233 0.000000 4 O 2.845950 4.922571 4.201641 0.000000 5 H 3.744693 5.124691 4.313861 0.981547 0.000000 6 N 7.596944 7.037686 4.062933 4.797404 4.076060 7 N 5.585626 6.051326 4.041467 2.740021 1.910636 8 N 5.634110 6.201944 2.977864 2.939053 2.486126 9 N 2.562875 5.662415 5.322115 4.204312 5.168033 10 N 9.352004 11.779225 12.249845 11.749688 12.726853 11 C 6.837590 6.565163 4.513868 4.002516 3.133132 12 C 6.900878 6.791886 3.015775 4.232117 3.728767 13 C 4.671125 6.139144 2.757674 2.414654 2.476554 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720468 3.691866 2.415063 2.486121 2.958653 16 C 3.618601 2.337415 3.603349 2.806552 3.189200 17 C 4.741191 1.344730 3.989547 4.124539 4.394821 18 C 5.671795 2.401738 3.558696 5.043171 5.339598 19 C 5.857956 3.584032 2.339673 4.857800 5.125712 20 C 5.130554 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874387 3.235870 2.400579 3.214483 22 C 1.743768 5.046630 4.660754 2.909081 3.875541 23 C 1.714926 6.075688 7.056619 4.514657 5.441670 24 C 2.543135 6.206932 6.646972 4.946502 5.920775 25 C 3.989144 7.223031 7.692590 6.401177 7.377799 26 C 4.705533 8.066527 9.026014 7.372918 8.336042 27 C 6.079395 9.152350 10.065488 8.703589 9.673169 28 C 6.767377 9.478848 9.953963 9.170876 10.148371 29 C 6.299370 8.779602 8.768653 8.418922 9.386890 30 C 4.984022 7.642125 7.559851 7.035240 8.002687 31 C 8.196883 10.735182 11.208315 10.596933 11.574289 32 H 7.352853 6.856090 5.488260 4.584325 3.633547 33 H 7.406257 7.251600 2.738690 4.923620 4.573788 34 H 3.017625 2.587184 4.483212 2.439541 2.839299 35 H 6.323637 2.660104 4.490082 6.026422 6.367082 36 H 3.733661 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282510 6.154464 38 H 4.431329 8.048723 9.365106 7.234493 8.165486 39 H 6.775211 9.892806 11.078173 9.497960 10.455022 40 H 7.123122 9.273840 8.908923 9.031078 9.981138 41 H 4.918675 7.252387 6.638663 6.581636 7.521700 42 H 5.266861 6.498082 2.223528 3.351841 3.512730 43 H 4.665755 6.966125 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630514 6.149523 0.000000 10 N 15.697913 14.237324 13.665224 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200329 14.602172 13 C 3.608930 2.433197 1.453661 4.892779 12.324728 14 C 4.483029 2.890095 2.442430 3.774831 11.368317 15 C 4.963398 3.794779 3.314529 3.603530 10.970608 16 C 5.585583 4.287880 4.230781 4.023340 11.126586 17 C 6.164481 5.232355 5.153829 4.838811 11.390250 18 C 6.426779 5.895003 5.519398 5.128020 11.275572 19 C 5.684563 5.397179 4.753096 5.074055 11.463538 20 C 4.800751 4.314423 3.553018 4.521185 11.461329 21 C 5.792185 4.352714 3.768340 2.409350 9.945695 22 C 7.090186 5.402078 5.044536 1.299122 8.870241 23 C 9.187168 7.247655 7.169170 2.303245 7.766047 24 C 9.309585 7.570414 7.251794 1.377661 6.860226 25 C 10.640514 8.983639 8.579288 2.458656 5.385784 26 C 11.816791 10.045157 9.752328 3.743103 4.826376 27 C 13.051635 11.345192 10.984158 4.878498 3.505835 28 C 13.232063 11.694489 11.183005 5.072195 2.591197 29 C 12.201646 10.805746 10.184609 4.220038 3.506212 30 C 10.874595 9.433759 8.845843 2.835891 4.827376 31 C 14.590997 13.099046 12.550927 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195389 33 H 2.149284 3.226969 2.128905 7.345162 14.520333 34 H 5.902523 4.280469 4.497732 4.099260 11.199893 35 H 7.457923 6.976289 6.602811 5.589698 11.059086 36 H 6.045340 4.895754 4.043622 2.567284 9.705371 37 H 10.040526 8.017698 8.055523 3.346330 7.734263 38 H 11.856882 9.961041 9.810062 4.102910 5.626888 39 H 13.959574 12.182854 11.891049 5.843220 3.488421 40 H 12.520679 11.278822 10.552392 4.848626 3.489105 41 H 10.099779 8.806463 8.111245 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954518 12.124154 43 H 4.151367 2.778090 2.083262 5.080786 12.382873 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611870 1.516224 0.000000 15 C 4.719052 4.143496 2.696361 1.568594 0.000000 16 C 5.114038 5.056295 3.897941 2.589579 1.478078 17 C 5.829823 5.736909 4.983531 3.819726 2.449178 18 C 6.391354 5.868021 5.300521 4.368464 2.816441 19 C 5.870413 4.958927 4.503416 3.885668 2.438438 20 C 4.940309 3.920603 3.176359 2.672753 1.468488 21 C 5.499518 4.799410 2.594232 1.467142 1.580615 22 C 6.622650 6.176563 3.871228 2.616972 2.687316 23 C 8.503032 8.397542 6.064571 4.789231 4.902417 24 C 8.808486 8.382392 6.025024 4.833169 4.740230 25 C 10.210789 9.654778 7.302057 6.185061 5.971841 26 C 11.291934 10.882150 8.500260 7.339172 7.180181 27 C 12.584528 12.072425 9.698305 8.585112 8.353679 28 C 12.902372 12.175170 9.860215 8.844152 8.506472 29 C 11.976984 11.099685 8.855943 7.920912 7.521863 30 C 10.613105 9.796631 7.529137 6.552905 6.196894 31 C 14.298762 13.510448 11.216735 10.236582 9.861765 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054634 4.431266 34 H 5.195161 5.484126 4.174892 2.766663 2.218302 35 H 7.446401 6.914743 6.345707 5.379092 3.814333 36 H 5.972231 4.901544 2.750712 2.174615 2.208851 37 H 9.268468 9.315105 7.001847 5.728341 5.882284 38 H 11.217461 11.003553 8.619515 7.404036 7.348705 39 H 13.432249 13.013715 10.622394 9.482048 9.285711 40 H 12.407168 11.373001 9.224519 8.393386 7.923620 41 H 9.941883 8.980699 6.798089 5.919341 5.502395 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180728 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743640 4.085126 3.663991 2.647630 22 C 3.118183 4.180233 4.713450 4.635758 3.879626 23 C 4.785088 5.671957 6.422384 6.699600 6.157467 24 C 4.860954 5.630474 6.082338 6.238032 5.773439 25 C 6.105709 6.701387 6.967886 7.142103 6.826902 26 C 7.152702 7.720130 8.096559 8.395839 8.116406 27 C 8.357576 8.823709 9.067678 9.361405 9.172610 28 C 8.656063 9.037512 9.059679 9.245382 9.128742 29 C 7.821175 8.191531 8.072341 8.128889 8.010021 30 C 6.520071 6.991586 6.968872 7.001907 6.781249 31 C 10.015388 10.325089 10.263941 10.451415 10.404179 32 H 5.661054 6.307456 6.994116 6.625282 5.796125 33 H 5.513198 6.101504 5.983727 4.897216 3.913706 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405512 3.727519 2.718332 37 H 5.621230 6.458012 7.295521 7.673838 7.171088 38 H 7.187446 7.815233 8.373069 8.753682 8.424309 39 H 9.204285 9.662429 9.977081 10.338332 10.159118 40 H 8.325566 8.617964 8.322198 8.283411 8.230889 41 H 5.995342 6.456494 6.290953 6.174123 5.936694 42 H 4.305100 5.236831 5.259047 4.253083 2.952707 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342088 9.051068 9.478480 10.911175 33 H 5.010078 6.458024 8.786663 8.608776 9.785539 34 H 2.951540 3.071596 4.320588 4.694536 6.028773 35 H 4.933435 5.378254 6.852943 6.430156 7.136702 36 H 1.084755 2.125743 4.475431 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207078 7.351752 43 H 3.058583 4.074481 6.036184 6.089158 7.363575 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247117 13.642951 12.775550 11.401220 33 H 11.073782 12.194122 12.174535 11.022712 9.774951 34 H 6.933398 8.210280 8.679270 7.984089 6.664237 35 H 8.200520 9.058939 8.984079 8.029136 7.051646 36 H 6.271357 7.330508 7.305560 6.206351 4.917113 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740915 9.748225 8.641310 7.375116 43 H 8.490018 9.696165 9.919929 8.982832 7.668626 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069425 5.609529 6.086298 0.000000 35 H 10.102659 8.014934 6.976091 4.187844 0.000000 36 H 8.619646 6.899849 4.881125 3.960579 5.188713 37 H 6.628214 9.737433 9.759310 5.031186 7.670951 38 H 4.579060 11.772577 11.295514 6.808534 8.527434 39 H 2.673689 14.051948 13.176447 8.977387 9.943111 40 H 2.673786 13.254266 11.195612 8.607719 8.223658 41 H 4.593418 10.782254 8.884611 6.286153 6.423765 42 H 11.050837 5.198769 2.576540 4.790044 6.250704 43 H 11.275543 4.796829 3.545799 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514914 6.336639 4.950988 4.298106 0.000000 41 H 4.098367 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882794 10.717893 8.887772 43 H 3.195255 6.906438 8.553777 10.580852 9.396955 41 42 43 41 H 0.000000 42 H 6.536508 0.000000 43 H 7.011987 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203070 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4819921998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000003 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2472. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2472. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2828 2679. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000119 -0.000000561 2 9 0.000000552 0.000001869 -0.000000499 3 9 0.000001435 -0.000000014 0.000000641 4 8 -0.000000396 0.000000022 -0.000000253 5 1 -0.000000382 0.000000056 -0.000000217 6 7 0.000000922 -0.000000084 0.000000482 7 7 0.000000050 -0.000000105 0.000000074 8 7 0.000000454 -0.000000284 0.000000388 9 7 -0.000000229 -0.000000288 -0.000000034 10 7 -0.000000588 -0.000000755 -0.000000282 11 6 0.000000386 0.000000088 0.000000099 12 6 0.000000910 -0.000000399 0.000000620 13 6 0.000000198 -0.000000625 0.000000430 14 6 0.000000031 -0.000000145 0.000000134 15 6 0.000000450 0.000000127 0.000000145 16 6 0.000000313 0.000000912 -0.000000207 17 6 0.000000947 0.000001420 -0.000000153 18 6 0.000001274 0.000001257 0.000000127 19 6 0.000001305 0.000000828 0.000000388 20 6 0.000001097 0.000000288 0.000000477 21 6 0.000000101 -0.000000241 0.000000191 22 6 -0.000000305 -0.000000145 -0.000000122 23 6 -0.000001132 0.000000037 -0.000000580 24 6 -0.000000751 -0.000000092 -0.000000285 25 6 -0.000000724 -0.000000235 -0.000000250 26 6 -0.000001171 -0.000000126 -0.000000562 27 6 -0.000001174 -0.000000272 -0.000000481 28 6 -0.000000694 -0.000000493 -0.000000164 29 6 -0.000000210 -0.000000528 0.000000094 30 6 -0.000000254 -0.000000511 0.000000029 31 6 -0.000000780 -0.000000377 0.000000161 32 1 0.000000234 0.000000372 -0.000000042 33 1 0.000001219 -0.000000624 0.000000849 34 1 -0.000000075 0.000001000 -0.000000448 35 1 0.000001553 0.000001550 0.000000096 36 1 0.000000336 -0.000000509 0.000000393 37 1 -0.000001555 0.000000123 -0.000000819 38 1 -0.000001570 -0.000000009 -0.000000773 39 1 -0.000001539 -0.000000172 -0.000000670 40 1 0.000000141 -0.000000696 0.000000367 41 1 0.000000108 -0.000000518 0.000000259 42 1 0.000000609 -0.000000823 0.000000630 43 1 -0.000000096 -0.000000997 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000043 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 64 DE= 3.09D-11 DEPred=-3.24D-11 R=-9.54D-01 Trust test=-9.54D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00033 0.00080 0.00147 0.00280 0.00377 Eigenvalues --- 0.01021 0.01215 0.01537 0.01554 0.01725 Eigenvalues --- 0.01835 0.01876 0.01926 0.01988 0.02063 Eigenvalues --- 0.02119 0.02149 0.02164 0.02175 0.02202 Eigenvalues --- 0.02212 0.02233 0.02235 0.02247 0.02371 Eigenvalues --- 0.02421 0.02443 0.02526 0.02589 0.02610 Eigenvalues --- 0.02826 0.03188 0.03776 0.05231 0.05293 Eigenvalues --- 0.05646 0.05862 0.06412 0.06613 0.07291 Eigenvalues --- 0.07483 0.08140 0.09201 0.10480 0.12520 Eigenvalues --- 0.13103 0.13914 0.15487 0.15878 0.15898 Eigenvalues --- 0.15956 0.15998 0.16003 0.16018 0.16108 Eigenvalues --- 0.16455 0.17622 0.19529 0.19665 0.21235 Eigenvalues --- 0.21826 0.22120 0.22794 0.22892 0.23679 Eigenvalues --- 0.24044 0.24163 0.24416 0.24442 0.24982 Eigenvalues --- 0.25121 0.25771 0.26018 0.26791 0.27990 Eigenvalues --- 0.28978 0.29613 0.30452 0.31651 0.32392 Eigenvalues --- 0.33091 0.33636 0.34372 0.34972 0.35047 Eigenvalues --- 0.35107 0.35340 0.35361 0.35399 0.35430 Eigenvalues --- 0.35473 0.35492 0.35626 0.35708 0.35924 Eigenvalues --- 0.36012 0.36134 0.36410 0.40722 0.42143 Eigenvalues --- 0.42744 0.42875 0.43635 0.46056 0.46518 Eigenvalues --- 0.46853 0.48051 0.48244 0.48634 0.49647 Eigenvalues --- 0.50025 0.51281 0.51777 0.52477 0.53286 Eigenvalues --- 0.54240 0.56339 0.56904 0.58870 0.60400 Eigenvalues --- 0.64925 0.66578 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.67866629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70464 0.29536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.783880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736380 5.274834 7.320910 2 9 0 -1.123052 7.876819 3.772114 3 9 0 3.835523 9.718889 3.966040 4 8 0 3.139509 5.676842 4.877747 5 1 0 3.375741 5.429607 3.957691 6 7 0 5.315242 7.409271 0.968788 7 7 0 4.492593 6.003543 2.517636 8 7 0 4.995971 7.113667 3.109383 9 7 0 2.017756 7.547254 8.472110 10 7 0 -0.450985 9.375552 15.436297 11 6 0 4.704396 6.230980 1.235745 12 6 0 5.476664 7.937735 2.169077 13 6 0 4.934628 7.259110 4.554449 14 6 0 3.531357 6.986393 5.059810 15 6 0 2.381326 8.044125 4.921554 16 6 0 1.045423 7.519576 4.568106 17 6 0 0.091980 8.346706 4.105580 18 6 0 0.284478 9.777083 4.191877 19 6 0 1.559845 10.217628 4.181940 20 6 0 2.590009 9.395361 4.385763 21 6 0 3.041203 7.614136 6.291961 22 6 0 2.292257 6.927064 7.364079 23 6 0 1.092788 5.481146 8.897043 24 6 0 1.334500 6.743296 9.357978 25 6 0 0.942940 7.293596 10.668793 26 6 0 0.245010 6.523171 11.605709 27 6 0 -0.115614 7.053168 12.831508 28 6 0 0.219779 8.374864 13.142175 29 6 0 0.916655 9.154830 12.215370 30 6 0 1.272145 8.614039 10.991696 31 6 0 -0.151443 8.928562 14.411417 32 1 0 4.408178 5.522850 0.475160 33 1 0 5.924571 8.892971 2.399441 34 1 0 0.838227 6.466243 4.697952 35 1 0 -0.579165 10.397486 4.425245 36 1 0 3.648577 8.419269 6.691400 37 1 0 0.584086 4.666020 9.389170 38 1 0 -0.022923 5.497295 11.381949 39 1 0 -0.656081 6.448223 13.550097 40 1 0 1.176423 10.179108 12.456415 41 1 0 1.811899 9.211829 10.268405 42 1 0 5.280251 8.255142 4.811202 43 1 0 5.595955 6.520711 5.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247917 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845948 4.922576 4.201642 0.000000 5 H 3.744689 5.124688 4.313863 0.981547 0.000000 6 N 7.596941 7.037675 4.062933 4.797404 4.076062 7 N 5.585621 6.051310 4.041462 2.740018 1.910634 8 N 5.634110 6.201940 2.977865 2.939053 2.486128 9 N 2.562875 5.662442 5.322118 4.204309 5.168029 10 N 9.352004 11.779263 12.249850 11.749684 12.726850 11 C 6.837584 6.565143 4.513863 4.002514 3.133132 12 C 6.900879 6.791884 3.015779 4.232118 3.728770 13 C 4.671129 6.139146 2.757675 2.414653 2.476556 14 C 3.356180 4.910656 2.958950 1.378991 1.913757 15 C 3.720462 3.691866 2.415063 2.486120 2.958648 16 C 3.618593 2.337415 3.603349 2.806554 3.189195 17 C 4.741180 1.344730 3.989545 4.124542 4.394817 18 C 5.671782 2.401738 3.558695 5.043173 5.339597 19 C 5.857944 3.584031 2.339672 4.857801 5.125711 20 C 5.130546 4.058246 1.353567 3.790960 4.065443 21 C 2.869430 4.874387 3.235868 2.400578 3.214483 22 C 1.743768 5.046641 4.660754 2.909078 3.875538 23 C 1.714927 6.075697 7.056618 4.514654 5.441666 24 C 2.543135 6.206957 6.646974 4.946498 5.920772 25 C 3.989144 7.223064 7.692593 6.401173 7.377795 26 C 4.705533 8.066546 9.026015 7.372914 8.336038 27 C 6.079395 9.152374 10.065489 8.703586 9.673165 28 C 6.767377 9.478886 9.953967 9.170872 10.148368 29 C 6.299370 8.779652 8.768660 8.418918 9.386887 30 C 4.984022 7.642174 7.559857 7.035236 8.002684 31 C 8.196883 10.735220 11.208319 10.596929 11.574286 32 H 7.352843 6.856062 5.488252 4.584322 3.633544 33 H 7.406261 7.251606 2.738703 4.923623 4.573792 34 H 3.017622 2.587183 4.483211 2.439545 2.839292 35 H 6.323621 2.660104 4.490082 6.026423 6.367080 36 H 3.733664 5.620048 3.025153 3.327070 4.060256 37 H 2.444615 6.691403 8.094052 5.282507 6.154459 38 H 4.431329 8.048727 9.365104 7.234490 8.165482 39 H 6.775211 9.892820 11.078173 9.497956 10.455018 40 H 7.123122 9.273899 8.908933 9.031074 9.981135 41 H 4.918675 7.252447 6.638673 6.581632 7.521697 42 H 5.266867 6.498086 2.223531 3.351841 3.512733 43 H 4.665762 6.966126 3.798176 2.600936 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197090 6.630507 6.149521 0.000000 10 N 15.697913 14.237318 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830427 15.431201 12 C 1.321373 2.197951 1.339525 7.200329 14.602173 13 C 3.608930 2.433198 1.453662 4.892774 12.324723 14 C 4.483028 2.890090 2.442429 3.774830 11.368316 15 C 4.963392 3.794766 3.314526 3.603541 10.970620 16 C 5.585572 4.287863 4.230777 4.023362 11.126611 17 C 6.164472 5.232339 5.153826 4.838834 11.390280 18 C 6.426773 5.894991 5.519397 5.128039 11.275599 19 C 5.684560 5.397170 4.753096 5.074065 11.463555 20 C 4.800746 4.314413 3.553016 4.521194 11.461341 21 C 5.792184 4.352709 3.768341 2.409349 9.945695 22 C 7.090184 5.402072 5.044535 1.299122 8.870241 23 C 9.187166 7.247649 7.169169 2.303245 7.766046 24 C 9.309583 7.570407 7.251792 1.377661 6.860226 25 C 10.640513 8.983632 8.579284 2.458656 5.385783 26 C 11.816789 10.045151 9.752327 3.743103 4.826375 27 C 13.051633 11.345186 10.984156 4.878498 3.505834 28 C 13.232061 11.694483 11.183002 5.072195 2.591197 29 C 12.201645 10.805739 10.184604 4.220038 3.506213 30 C 10.874593 9.433752 8.845838 2.835891 4.827376 31 C 14.590996 13.099040 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588570 16.195382 33 H 2.149283 3.226969 2.128905 7.345166 14.520338 34 H 5.902510 4.280451 4.497727 4.099285 11.199920 35 H 7.457919 6.976277 6.602810 5.589717 11.059116 36 H 6.045342 4.895754 4.043626 2.567278 9.705365 37 H 10.040523 8.017692 8.055522 3.346330 7.734262 38 H 11.856879 9.961035 9.810062 4.102910 5.626887 39 H 13.959572 12.182848 11.891048 5.843221 3.488420 40 H 12.520678 11.278815 10.552387 4.848627 3.489106 41 H 10.099778 8.806455 8.111239 2.457613 5.643984 42 H 3.934574 3.309162 2.068809 4.954515 12.124151 43 H 4.151369 2.778093 2.083262 5.080777 12.382863 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070644 3.611870 1.516224 0.000000 15 C 4.719040 4.143496 2.696362 1.568593 0.000000 16 C 5.114019 5.056292 3.897942 2.589581 1.478078 17 C 5.829805 5.736908 4.983532 3.819728 2.449178 18 C 6.391340 5.868024 5.300523 4.368465 2.816441 19 C 5.870402 4.958931 4.503416 3.885666 2.438437 20 C 4.940298 3.920605 3.176360 2.672752 1.468488 21 C 5.499514 4.799412 2.594235 1.467143 1.580615 22 C 6.622645 6.176564 3.871228 2.616972 2.687320 23 C 8.503026 8.397542 6.064571 4.789232 4.902419 24 C 8.808480 8.382391 6.025021 4.833168 4.740238 25 C 10.210784 9.654778 7.302053 6.185060 5.971851 26 C 11.291928 10.882151 8.500259 7.339172 7.180186 27 C 12.584522 12.072425 9.698302 8.585111 8.353686 28 C 12.902367 12.175170 9.860210 8.844151 8.506484 29 C 11.976979 11.099684 8.855935 7.920910 7.521880 30 C 10.613100 9.796630 7.529128 6.552903 6.196911 31 C 14.298757 13.510448 11.216729 10.236581 9.861777 32 H 1.080594 3.137306 4.464565 4.891808 5.498670 33 H 3.151065 1.079891 2.879852 4.054637 4.431273 34 H 5.195141 5.484122 4.174893 2.766667 2.218302 35 H 7.446388 6.914747 6.345708 5.379091 3.814333 36 H 5.972230 4.901548 2.750719 2.174617 2.208849 37 H 9.268463 9.315105 7.001848 5.728341 5.882284 38 H 11.217455 11.003554 8.619517 7.404036 7.348705 39 H 13.432244 13.013716 10.622394 9.482048 9.285715 40 H 12.407164 11.373000 9.224509 8.393384 7.923640 41 H 9.941879 8.980698 6.798077 5.919338 5.502418 42 H 4.148823 2.668360 1.085107 2.174893 2.908688 43 H 3.893032 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743639 4.085122 3.663985 2.647627 22 C 3.118193 4.180241 4.713454 4.635758 3.879627 23 C 4.785095 5.671963 6.422385 6.699597 6.157466 24 C 4.860972 5.630493 6.082352 6.238039 5.773445 25 C 6.105731 6.701413 6.967907 7.142115 6.826911 26 C 7.152715 7.720144 8.096568 8.395841 8.116410 27 C 8.357592 8.823726 9.067691 9.361410 9.172615 28 C 8.656088 9.037542 9.059704 9.245397 9.128753 29 C 7.821207 8.191571 8.072378 8.128914 8.010038 30 C 6.520104 6.991626 6.968909 7.001932 6.781266 31 C 10.015413 10.325118 10.263967 10.451430 10.404191 32 H 5.661029 6.307430 6.994096 6.625267 5.796110 33 H 5.513203 6.101510 5.983738 4.897229 3.913716 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477677 4.397853 4.405502 3.727505 2.718324 37 H 5.621235 6.458014 7.295519 7.673833 7.171086 38 H 7.187450 7.815234 8.373065 8.753675 8.424307 39 H 9.204296 9.662439 9.977086 10.338332 10.159120 40 H 8.325604 8.618013 8.322246 8.283443 8.230911 41 H 5.995383 6.456545 6.291004 6.174158 5.936718 42 H 4.305104 5.236834 5.259050 4.253086 2.952710 43 H 4.680181 5.869720 6.284265 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405848 3.776806 2.419851 28 C 7.447453 6.306955 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330661 7.342080 9.051059 9.478472 10.911167 33 H 5.010084 6.458028 8.786667 8.608779 9.785542 34 H 2.951547 3.071611 4.320600 4.694559 6.028799 35 H 4.933430 5.378256 6.852941 6.430169 7.136724 36 H 1.084755 2.125741 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869411 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759868 4.148383 6.474874 6.207076 7.351749 43 H 3.058588 4.074479 6.036184 6.089151 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925675 13.247109 13.642944 12.775544 11.401214 33 H 11.073786 12.194127 12.174539 11.022715 9.774953 34 H 6.933416 8.210300 8.679298 7.984123 6.664272 35 H 8.200527 9.058951 8.984107 8.029180 7.051688 36 H 6.271354 7.330504 7.305554 6.206343 4.917104 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740914 9.748221 8.641302 7.375108 43 H 8.490014 9.696160 9.919919 8.982816 7.668609 31 32 33 34 35 31 C 0.000000 32 H 15.053513 0.000000 33 H 13.461306 4.166536 0.000000 34 H 10.069452 5.609502 6.086301 0.000000 35 H 10.102688 8.014913 6.976104 4.187844 0.000000 36 H 8.619640 6.899846 4.881132 3.960583 5.188700 37 H 6.628214 9.737424 9.759314 5.031195 7.670946 38 H 4.579060 11.772568 11.295519 6.808543 8.527427 39 H 2.673688 14.051940 13.176452 8.977402 9.943114 40 H 2.673785 13.254261 11.195614 8.607757 8.223714 41 H 4.593419 10.782249 8.884613 6.286194 6.423823 42 H 11.050833 5.198768 2.576541 4.790048 6.250708 43 H 11.275532 4.796833 3.545797 4.768539 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334076 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098354 4.790090 4.290025 4.949539 2.475246 42 H 2.494883 7.476199 8.882797 10.717895 8.887762 43 H 3.195267 6.906439 8.553779 10.580850 9.396935 41 42 43 41 H 0.000000 42 H 6.536496 0.000000 43 H 7.011965 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818321181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000005 -0.000006 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2129 1800. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3271 2669. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000846 -0.000000131 -0.000000347 2 9 0.000000723 0.000001873 -0.000000439 3 9 0.000001381 -0.000000177 0.000000586 4 8 -0.000000490 0.000000156 -0.000000148 5 1 -0.000000320 0.000000258 -0.000000108 6 7 0.000000958 0.000000011 0.000000356 7 7 0.000000221 0.000000084 -0.000000304 8 7 0.000000437 -0.000000279 0.000000199 9 7 -0.000000444 -0.000000233 -0.000000153 10 7 -0.000000657 -0.000000581 -0.000000132 11 6 0.000000167 -0.000000363 0.000000431 12 6 0.000000854 -0.000000285 0.000000851 13 6 0.000000182 -0.000000587 0.000000312 14 6 -0.000000290 -0.000000414 0.000000153 15 6 0.000000724 0.000000539 0.000000102 16 6 0.000000228 0.000001066 -0.000000207 17 6 0.000000438 0.000001335 -0.000000284 18 6 0.000001385 0.000001106 0.000000220 19 6 0.000001394 0.000001026 0.000000201 20 6 0.000001111 0.000000298 0.000000677 21 6 0.000000667 -0.000000433 0.000000115 22 6 -0.000000793 0.000000148 -0.000000129 23 6 -0.000001166 0.000000214 -0.000000791 24 6 -0.000000690 -0.000000250 -0.000000203 25 6 -0.000000766 -0.000000199 -0.000000283 26 6 -0.000001123 -0.000000168 -0.000000648 27 6 -0.000001175 -0.000000064 -0.000000286 28 6 -0.000000736 -0.000000441 -0.000000143 29 6 -0.000000292 -0.000000437 0.000000208 30 6 -0.000000317 -0.000000592 0.000000010 31 6 -0.000000630 -0.000000725 -0.000000149 32 1 0.000000286 0.000000354 -0.000000085 33 1 0.000001259 -0.000000524 0.000000943 34 1 -0.000000072 0.000000698 -0.000000391 35 1 0.000001521 0.000001539 0.000000108 36 1 0.000000619 -0.000000706 0.000000417 37 1 -0.000001533 0.000000126 -0.000000803 38 1 -0.000001494 -0.000000074 -0.000000731 39 1 -0.000001433 -0.000000220 -0.000000691 40 1 0.000000096 -0.000000724 0.000000306 41 1 0.000000091 -0.000000461 0.000000226 42 1 0.000000575 -0.000000771 0.000000662 43 1 -0.000000049 -0.000000992 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000100 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 65 DE= -9.09D-12 DEPred=-9.78D-12 R= 9.30D-01 Trust test= 9.30D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00007 0.00066 0.00120 0.00260 0.00504 Eigenvalues --- 0.01004 0.01212 0.01540 0.01596 0.01794 Eigenvalues --- 0.01834 0.01907 0.01946 0.02013 0.02063 Eigenvalues --- 0.02118 0.02150 0.02171 0.02178 0.02201 Eigenvalues --- 0.02211 0.02234 0.02240 0.02276 0.02371 Eigenvalues --- 0.02429 0.02525 0.02563 0.02607 0.02645 Eigenvalues --- 0.03080 0.03167 0.03771 0.05259 0.05411 Eigenvalues --- 0.05649 0.05955 0.06477 0.06632 0.07360 Eigenvalues --- 0.07501 0.08920 0.09340 0.09989 0.12507 Eigenvalues --- 0.13160 0.13606 0.15596 0.15811 0.15888 Eigenvalues --- 0.15983 0.15998 0.16003 0.16021 0.16151 Eigenvalues --- 0.16616 0.17174 0.19545 0.19965 0.21156 Eigenvalues --- 0.21758 0.22146 0.22704 0.22874 0.23690 Eigenvalues --- 0.23941 0.24303 0.24418 0.24714 0.25011 Eigenvalues --- 0.25147 0.25774 0.26045 0.26954 0.27377 Eigenvalues --- 0.28902 0.30037 0.30605 0.31253 0.32425 Eigenvalues --- 0.33110 0.33675 0.34556 0.34956 0.35069 Eigenvalues --- 0.35191 0.35295 0.35341 0.35422 0.35455 Eigenvalues --- 0.35489 0.35491 0.35667 0.35701 0.35892 Eigenvalues --- 0.36012 0.36121 0.36460 0.41125 0.42291 Eigenvalues --- 0.42753 0.43095 0.43640 0.46051 0.46564 Eigenvalues --- 0.46870 0.47566 0.48118 0.48768 0.49679 Eigenvalues --- 0.50736 0.51793 0.52364 0.52910 0.53153 Eigenvalues --- 0.54731 0.56284 0.56987 0.58816 0.60669 Eigenvalues --- 0.64879 0.66568 1.55476 Eigenvalue 1 is 6.59D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.47225 -0.46656 -0.44379 -0.43810 -0.13561 D76 D77 D78 D79 D80 1 -0.12831 -0.11483 -0.10753 -0.08965 -0.08235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.99517512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33221 0.66779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29525 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45498 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90793 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93093 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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-0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D93 -3.14136 0.00000 0.00000 0.00002 0.00002 -3.14134 D94 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00001 0.00001 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00001 -0.00001 3.14151 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00001 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.713498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736290 5.274861 7.320881 2 9 0 -1.123062 7.876789 3.772041 3 9 0 3.835497 9.718901 3.966031 4 8 0 3.139486 5.676850 4.877738 5 1 0 3.375753 5.429609 3.957694 6 7 0 5.315328 7.409254 0.968824 7 7 0 4.492664 6.003525 2.517662 8 7 0 4.995988 7.113673 3.109411 9 7 0 2.017697 7.547272 8.472092 10 7 0 -0.450807 9.375504 15.436379 11 6 0 4.704506 6.230949 1.235776 12 6 0 5.476691 7.937741 2.169112 13 6 0 4.934606 7.259127 4.554473 14 6 0 3.531327 6.986401 5.059807 15 6 0 2.381298 8.044133 4.921535 16 6 0 1.045402 7.519573 4.568072 17 6 0 0.091960 8.346691 4.105526 18 6 0 0.284447 9.777068 4.191819 19 6 0 1.559810 10.217625 4.181894 20 6 0 2.589979 9.395368 4.385741 21 6 0 3.041161 7.614145 6.291952 22 6 0 2.292190 6.927084 7.364058 23 6 0 1.092695 5.481177 8.897012 24 6 0 1.334432 6.743319 9.357957 25 6 0 0.942904 7.293609 10.668785 26 6 0 0.244999 6.523178 11.605713 27 6 0 -0.115575 7.053160 12.831534 28 6 0 0.219846 8.374847 13.142210 29 6 0 0.916695 9.154820 12.215391 30 6 0 1.272133 8.614044 10.991695 31 6 0 -0.151316 8.928527 14.411479 32 1 0 4.408341 5.522799 0.475189 33 1 0 5.924562 8.892994 2.399479 34 1 0 0.838216 6.466236 4.697915 35 1 0 -0.579202 10.397468 4.425172 36 1 0 3.648542 8.419270 6.691397 37 1 0 0.583984 4.666054 9.389136 38 1 0 -0.022948 5.497306 11.381950 39 1 0 -0.656017 6.448208 13.550135 40 1 0 1.176484 10.179091 12.456442 41 1 0 1.811870 9.211839 10.268396 42 1 0 5.280210 8.255166 4.811226 43 1 0 5.595933 6.520741 5.014266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247874 0.000000 3 F 5.950729 5.293233 0.000000 4 O 2.845961 4.922561 4.201645 0.000000 5 H 3.744704 5.124694 4.313868 0.981546 0.000000 6 N 7.596958 7.037718 4.062957 4.797409 4.076063 7 N 5.585648 6.051360 4.041493 2.740031 1.910644 8 N 5.634123 6.201951 2.977877 2.939055 2.486125 9 N 2.562875 5.662458 5.322119 4.204315 5.168036 10 N 9.352004 11.779424 12.249865 11.749686 12.726856 11 C 6.837610 6.565210 4.513899 4.002525 3.133140 12 C 6.900887 6.791895 3.015786 4.232117 3.728765 13 C 4.671140 6.139141 2.757679 2.414655 2.476551 14 C 3.356185 4.910649 2.958956 1.378990 1.913755 15 C 3.720452 3.691867 2.415063 2.486121 2.958659 16 C 3.618565 2.337414 3.603349 2.806547 3.189207 17 C 4.741146 1.344730 3.989547 4.124533 4.394828 18 C 5.671750 2.401740 3.558697 5.043166 5.339605 19 C 5.857926 3.584033 2.339674 4.857799 5.125720 20 C 5.130537 4.058249 1.353567 3.790962 4.065453 21 C 2.869430 4.874390 3.235874 2.400578 3.214484 22 C 1.743769 5.046630 4.660754 2.909086 3.875546 23 C 1.714926 6.075678 7.056617 4.514665 5.441680 24 C 2.543135 6.206970 6.646975 4.946507 5.920782 25 C 3.989144 7.223115 7.692597 6.401180 7.377804 26 C 4.705533 8.066615 9.026022 7.372921 8.336049 27 C 6.079396 9.152475 10.065500 8.703592 9.673176 28 C 6.767377 9.479005 9.953978 9.170877 10.148375 29 C 6.299369 8.779757 8.768668 8.418921 9.386891 30 C 4.984021 7.642245 7.559861 7.035239 8.002688 31 C 8.196885 10.735366 11.208334 10.596933 11.574293 32 H 7.352879 6.856160 5.488297 4.584340 3.633561 33 H 7.406261 7.251593 2.738686 4.923617 4.573783 34 H 3.017591 2.587183 4.483210 2.439530 2.839298 35 H 6.323586 2.660110 4.490082 6.026416 6.367089 36 H 3.733666 5.620064 3.025163 3.327064 4.060248 37 H 2.444613 6.691380 8.094051 5.282519 6.154474 38 H 4.431330 8.048783 9.365112 7.234500 8.165496 39 H 6.775211 9.892932 11.078185 9.497963 10.455030 40 H 7.123121 9.274014 8.908940 9.031074 9.981137 41 H 4.918674 7.252504 6.638673 6.581634 7.521699 42 H 5.266873 6.498074 2.223527 3.351841 3.512726 43 H 4.665783 6.966124 3.798178 2.600947 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197100 6.630524 6.149518 0.000000 10 N 15.697917 14.237324 13.665197 7.611652 0.000000 11 C 1.353799 1.319026 2.091571 7.830448 15.431222 12 C 1.321374 2.197951 1.339524 7.200323 14.602149 13 C 3.608929 2.433198 1.453661 4.892762 12.324674 14 C 4.483036 2.890107 2.442433 3.774829 11.368309 15 C 4.963419 3.794807 3.314537 3.603544 10.970656 16 C 5.585608 4.287912 4.230789 4.023369 11.126690 17 C 6.164516 5.232392 5.153840 4.838846 11.390403 18 C 6.426819 5.895042 5.519411 5.128049 11.275725 19 C 5.684600 5.397216 4.753111 5.074076 11.463646 20 C 4.800781 4.314456 3.553031 4.521198 11.461386 21 C 5.792194 4.352726 3.768341 2.409348 9.945691 22 C 7.090196 5.402093 5.044538 1.299122 8.870240 23 C 9.187180 7.247672 7.169175 2.303244 7.766048 24 C 9.309595 7.570426 7.251792 1.377660 6.860226 25 C 10.640522 8.983648 8.579278 2.458655 5.385784 26 C 11.816801 10.045167 9.752320 3.743102 4.826376 27 C 13.051644 11.345200 10.984144 4.878497 3.505835 28 C 13.232069 11.694493 11.182986 5.072195 2.591197 29 C 12.201650 10.805747 10.184587 4.220037 3.506212 30 C 10.874599 9.433763 8.845825 2.835890 4.827376 31 C 14.591003 13.099049 12.550904 6.472156 1.157542 32 H 2.150585 2.099977 3.132943 8.588604 16.195427 33 H 2.149285 3.226969 2.128905 7.345147 14.520293 34 H 5.902536 4.280490 4.497731 4.099295 11.200001 35 H 7.457966 6.976328 6.602824 5.589729 11.059276 36 H 6.045341 4.895756 4.043614 2.567277 9.705347 37 H 10.040539 8.017716 8.055530 3.346329 7.734265 38 H 11.856894 9.961055 9.810060 4.102910 5.626889 39 H 13.959583 12.182862 11.891036 5.843220 3.488422 40 H 12.520679 11.278819 10.552365 4.848625 3.489104 41 H 10.099781 8.806465 8.111226 2.457612 5.643982 42 H 3.934572 3.309163 2.068808 4.954497 12.124091 43 H 4.151361 2.778084 2.083261 5.080757 12.382777 11 12 13 14 15 11 C 0.000000 12 C 2.092971 0.000000 13 C 3.481932 2.538567 0.000000 14 C 4.070660 3.611870 1.516223 0.000000 15 C 4.719084 4.143502 2.696359 1.568593 0.000000 16 C 5.114077 5.056302 3.897938 2.589575 1.478079 17 C 5.829872 5.736921 4.983530 3.819723 2.449179 18 C 6.391407 5.868037 5.300522 4.368462 2.816440 19 C 5.870461 4.958943 4.503418 3.885669 2.438438 20 C 4.940350 3.920615 3.176362 2.672756 1.468489 21 C 5.499533 4.799409 2.594225 1.467142 1.580617 22 C 6.622667 6.176564 3.871225 2.616974 2.687314 23 C 8.503051 8.397545 6.064572 4.789234 4.902413 24 C 8.808504 8.382388 6.025011 4.833169 4.740240 25 C 10.210806 9.654769 7.302033 6.185058 5.971863 26 C 11.291953 10.882143 8.500237 7.339170 7.180203 27 C 12.584547 12.072413 9.698272 8.585108 8.353711 28 C 12.902390 12.175154 9.860174 8.844147 8.506512 29 C 11.976998 11.099665 8.855898 7.920904 7.521903 30 C 10.613119 9.796615 7.529099 6.552898 6.196926 31 C 14.298779 13.510428 11.216687 10.236575 9.861811 32 H 1.080594 3.137307 4.464566 4.891831 5.498730 33 H 3.151068 1.079891 2.879850 4.054629 4.431258 34 H 5.195187 5.484124 4.174884 2.766656 2.218303 35 H 7.446456 6.914760 6.345706 5.379089 3.814332 36 H 5.972236 4.901536 2.750697 2.174611 2.208855 37 H 9.268488 9.315109 7.001850 5.728344 5.882279 38 H 11.217482 11.003551 8.619501 7.404037 7.348720 39 H 13.432269 13.013704 10.622363 9.482045 9.285742 40 H 12.407180 11.372976 9.224467 8.393376 7.923664 41 H 9.941895 8.980682 6.798050 5.919333 5.502427 42 H 4.148823 2.668357 1.085107 2.174890 2.908676 43 H 3.893020 3.180725 1.092692 2.116958 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411826 1.445848 0.000000 19 C 2.773668 2.379246 1.349348 0.000000 20 C 2.436713 2.723664 2.344948 1.333757 0.000000 21 C 2.638893 3.743643 4.085128 3.663995 2.647633 22 C 3.118183 4.180231 4.713443 4.635754 3.879624 23 C 4.785083 5.671947 6.422367 6.699588 6.157460 24 C 4.860978 5.630503 6.082359 6.238047 5.773447 25 C 6.105757 6.701452 6.967943 7.142142 6.826924 26 C 7.152751 7.720196 8.096616 8.395878 8.116428 27 C 8.357644 8.823804 9.067766 9.361465 9.172643 28 C 8.656148 9.037633 9.059796 9.245464 9.128787 29 C 7.821259 8.191653 8.072462 8.128975 8.010066 30 C 6.520139 6.991682 6.968965 7.001973 6.781284 31 C 10.015486 10.325230 10.264082 10.451514 10.404233 32 H 5.661109 6.307524 6.994187 6.625344 5.796176 33 H 5.513191 6.101499 5.983725 4.897214 3.913701 34 H 1.081343 2.108064 3.394761 3.854853 3.427235 35 H 3.307876 2.181357 1.088687 2.160301 3.324075 36 H 3.477686 4.397871 4.405524 3.727531 2.718339 37 H 5.621221 6.457995 7.295498 7.673822 7.171080 38 H 7.187480 7.815276 8.373103 8.753705 8.424323 39 H 9.204353 9.662523 9.977168 10.338392 10.159152 40 H 8.325660 8.618102 8.322341 8.283512 8.230942 41 H 5.995410 6.456589 6.291049 6.174192 5.936730 42 H 4.305092 5.236824 5.259040 4.253079 2.952701 43 H 4.680180 5.869720 6.284264 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890039 2.424743 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588333 2.539001 1.474580 0.000000 26 C 6.102851 4.727131 3.023478 2.507536 1.399454 27 C 7.283256 5.975493 4.405849 3.776806 2.419851 28 C 7.447451 6.306954 5.211228 4.269047 2.794588 29 C 6.478748 5.512733 4.953612 3.762284 2.420079 30 C 5.120239 4.128693 3.772897 2.484471 1.398646 31 C 8.823051 7.722864 6.621263 5.702690 4.228242 32 H 6.330690 7.342114 9.051097 9.478510 10.911207 33 H 5.010070 6.458016 8.786658 8.608763 9.785518 34 H 2.951544 3.071602 4.320592 4.694570 6.028830 35 H 4.933436 5.378245 6.852920 6.430177 7.136768 36 H 1.084755 2.125743 4.475431 3.908255 4.940365 37 H 4.931684 3.482982 1.079536 2.208885 2.944550 38 H 6.306969 4.852585 2.723938 2.737075 2.160598 39 H 8.228594 6.869410 5.064059 4.650090 3.401975 40 H 6.932310 6.144325 5.894655 4.629265 3.402394 41 H 4.458239 3.726392 4.039275 2.674031 2.143599 42 H 2.759855 4.148375 6.474870 6.207061 7.351722 43 H 3.058574 4.074476 6.036187 6.089136 7.363531 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406084 1.384271 0.000000 31 C 3.716865 2.452449 1.433655 2.452480 3.717530 32 H 11.925718 13.247154 13.642987 12.775583 11.401250 33 H 11.073762 12.194097 12.174504 11.022677 9.774921 34 H 6.933457 8.210356 8.679360 7.984177 6.664310 35 H 8.200586 9.059044 8.984222 8.029284 7.051757 36 H 6.271346 7.330493 7.305541 6.206331 4.917095 37 H 2.911535 4.247089 5.288980 5.314832 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865826 3.390266 2.143683 1.082514 42 H 8.632392 9.740875 9.748175 8.641256 7.375071 43 H 8.489975 9.696106 9.919854 8.982753 7.668561 31 32 33 34 35 31 C 0.000000 32 H 15.053559 0.000000 33 H 13.461267 4.166538 0.000000 34 H 10.069527 5.609571 6.086286 0.000000 35 H 10.102832 8.015008 6.976089 4.187846 0.000000 36 H 8.619625 6.899860 4.881110 3.960585 5.188725 37 H 6.628218 9.737462 9.759308 5.031186 7.670922 38 H 4.579061 11.772613 11.295502 6.808579 8.527472 39 H 2.673690 14.051987 13.176423 8.977464 9.943215 40 H 2.673786 13.254297 11.195571 8.607814 8.223833 41 H 4.593419 10.782281 8.884580 6.286223 6.423879 42 H 11.050780 5.198770 2.576536 4.790033 6.250697 43 H 11.275456 4.796820 3.545799 4.768534 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634682 2.242912 0.000000 39 H 8.334063 4.693356 2.450718 0.000000 40 H 6.514891 6.336640 4.950989 4.298106 0.000000 41 H 4.098348 4.790090 4.290025 4.949539 2.475245 42 H 2.494857 7.476197 8.882775 10.717855 8.887710 43 H 3.195232 6.906445 8.553750 10.580794 9.396864 41 42 43 41 H 0.000000 42 H 6.536460 0.000000 43 H 7.011920 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203033 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4794617693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000079 0.000037 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2721 82. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 0.000000377 -0.000000767 2 9 0.000000732 0.000002263 -0.000000433 3 9 0.000001304 0.000000042 0.000000793 4 8 -0.000000123 -0.000000154 -0.000000558 5 1 -0.000000476 -0.000000259 -0.000000455 6 7 0.000000704 -0.000000195 0.000001100 7 7 -0.000000189 -0.000000424 0.000001066 8 7 0.000000222 -0.000000659 0.000001059 9 7 -0.000000051 0.000000022 0.000000082 10 7 -0.000001389 0.000000419 0.000002409 11 6 0.000001067 0.000001406 -0.000000637 12 6 0.000000932 -0.000000599 -0.000000806 13 6 0.000000945 -0.000000587 0.000000300 14 6 0.000000298 -0.000000649 0.000000158 15 6 0.000000480 0.000000733 0.000000166 16 6 0.000000757 0.000000453 -0.000000109 17 6 0.000000826 0.000000741 -0.000000032 18 6 0.000001340 0.000002114 -0.000000116 19 6 0.000002112 0.000000094 0.000000929 20 6 0.000000430 -0.000000053 -0.000000120 21 6 -0.000001043 0.000000654 -0.000000288 22 6 0.000000684 -0.000000813 0.000000189 23 6 -0.000001099 -0.000000620 -0.000000130 24 6 -0.000000834 -0.000000121 -0.000000552 25 6 -0.000000626 -0.000000518 -0.000000252 26 6 -0.000001402 -0.000000353 0.000000096 27 6 -0.000001076 -0.000000489 -0.000000645 28 6 -0.000000600 -0.000000097 0.000000051 29 6 -0.000000390 -0.000000949 0.000000076 30 6 -0.000000121 0.000000434 0.000000394 31 6 0.000000040 -0.000001828 -0.000003260 32 1 0.000000020 0.000000359 0.000000198 33 1 0.000001192 -0.000000818 0.000000805 34 1 -0.000000123 0.000001618 -0.000000460 35 1 0.000001297 0.000001508 0.000000097 36 1 -0.000000239 -0.000000319 0.000000533 37 1 -0.000001588 0.000000313 -0.000000864 38 1 -0.000001571 0.000000198 -0.000000785 39 1 -0.000001613 -0.000000096 -0.000000735 40 1 0.000000099 -0.000000660 0.000000313 41 1 0.000000026 -0.000000682 0.000000302 42 1 0.000000607 -0.000000939 0.000000550 43 1 -0.000000468 -0.000000865 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000000857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002790 RMS 0.000000336 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 36 40 41 42 43 45 46 48 49 50 51 52 53 54 56 57 58 59 60 61 62 64 65 66 DE= 6.50D-11 DEPred=-4.71D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00112 0.00207 0.00387 0.00678 Eigenvalues --- 0.01170 0.01278 0.01506 0.01596 0.01816 Eigenvalues --- 0.01830 0.01846 0.01947 0.01980 0.02069 Eigenvalues --- 0.02115 0.02133 0.02170 0.02186 0.02214 Eigenvalues --- 0.02222 0.02234 0.02244 0.02307 0.02362 Eigenvalues --- 0.02421 0.02521 0.02553 0.02576 0.02730 Eigenvalues --- 0.03020 0.03270 0.03683 0.05085 0.05421 Eigenvalues --- 0.05614 0.05816 0.06409 0.06601 0.07210 Eigenvalues --- 0.07477 0.07876 0.09108 0.10504 0.12526 Eigenvalues --- 0.12663 0.13308 0.15402 0.15886 0.15894 Eigenvalues --- 0.15925 0.16001 0.16005 0.16014 0.16087 Eigenvalues --- 0.16432 0.17655 0.18688 0.19712 0.21231 Eigenvalues --- 0.21672 0.22024 0.22838 0.23068 0.23280 Eigenvalues --- 0.23941 0.24006 0.24332 0.24492 0.24975 Eigenvalues --- 0.25111 0.25523 0.25591 0.26031 0.27456 Eigenvalues --- 0.28591 0.29653 0.30296 0.31650 0.32423 Eigenvalues --- 0.33058 0.33320 0.34264 0.34851 0.35022 Eigenvalues --- 0.35073 0.35291 0.35348 0.35406 0.35436 Eigenvalues --- 0.35474 0.35506 0.35603 0.35773 0.36011 Eigenvalues --- 0.36022 0.36125 0.36632 0.40450 0.41293 Eigenvalues --- 0.42586 0.42756 0.43742 0.45801 0.46084 Eigenvalues --- 0.46808 0.47533 0.48159 0.48773 0.49030 Eigenvalues --- 0.49803 0.50807 0.51796 0.52339 0.53343 Eigenvalues --- 0.54108 0.56170 0.56859 0.58817 0.60734 Eigenvalues --- 0.64856 0.66319 1.15870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.83800281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.99473457D-04 Quartic linear search produced a step of -0.66681. Iteration 1 RMS(Cart)= 0.00020965 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 3.29525 -0.00000 -0.00000 0.00000 0.00000 3.29525 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45498 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00001 0.00001 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00001 -0.00001 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00001 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90793 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99783 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00001 2.12589 A12 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93093 -0.00000 -0.00000 -0.00001 -0.00001 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00001 0.00001 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90494 A21 1.97121 -0.00000 -0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 -0.00000 0.00000 -0.00000 2.00675 A24 2.12689 -0.00000 0.00000 -0.00001 -0.00000 2.12689 A25 2.10848 0.00000 0.00001 0.00000 0.00001 2.10849 A26 2.03130 -0.00000 0.00001 0.00001 0.00001 2.03132 A27 2.15131 -0.00000 -0.00000 -0.00000 -0.00001 2.15130 A28 1.94737 0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00001 -0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 0.00000 2.08718 A37 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 A39 2.17161 0.00000 0.00000 0.00000 0.00001 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 -0.00000 0.00000 -0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 -0.00000 -0.00000 -0.00001 2.18936 A45 2.02612 0.00000 0.00000 0.00001 0.00001 2.02613 A46 2.14608 0.00000 0.00001 -0.00000 0.00000 2.14609 A47 1.92955 -0.00000 -0.00000 0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 -0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 -0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09379 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00002 0.00001 3.14161 A77 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 -0.00000 -0.00000 0.00000 -0.00000 0.00911 D2 3.12495 0.00000 0.00001 0.00001 0.00002 3.12497 D3 -0.00772 0.00000 0.00001 -0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 -0.00000 -0.00003 -0.00004 3.14025 D5 -0.81328 0.00000 -0.00001 -0.00003 -0.00005 -0.81333 D6 1.73282 -0.00000 -0.00002 -0.00004 -0.00006 1.73276 D7 2.95376 -0.00000 -0.00002 -0.00004 -0.00006 2.95370 D8 -0.00818 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D9 3.13402 -0.00000 -0.00000 -0.00000 -0.00001 3.13401 D10 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D13 3.12642 -0.00000 -0.00001 0.00001 0.00000 3.12642 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00001 0.00001 -3.13692 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12943 0.00000 0.00001 -0.00001 -0.00000 -3.12943 D19 0.01040 0.00000 0.00001 -0.00001 -0.00000 0.01039 D20 -0.87080 0.00000 0.00002 0.00005 0.00006 -0.87073 D21 -3.02771 0.00000 0.00002 0.00005 0.00006 -3.02765 D22 1.18542 -0.00000 0.00001 0.00004 0.00006 1.18548 D23 2.25208 0.00000 0.00000 0.00006 0.00006 2.25214 D24 0.09516 0.00000 0.00000 0.00006 0.00007 0.09523 D25 -1.97489 -0.00000 0.00000 0.00006 0.00006 -1.97483 D26 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12521 -0.00000 -0.00001 -0.00001 -0.00002 -3.12523 D28 0.00166 0.00000 0.00000 0.00000 0.00001 0.00167 D29 -3.14068 0.00000 0.00001 0.00003 0.00004 -3.14064 D30 1.15052 -0.00000 0.00001 0.00001 0.00001 1.15054 D31 -1.34852 -0.00000 0.00001 0.00001 0.00002 -1.34850 D32 -2.65712 0.00000 0.00001 0.00001 0.00002 -2.65710 D33 -3.01779 -0.00000 0.00001 0.00000 0.00001 -3.01778 D34 0.76635 -0.00000 0.00001 0.00001 0.00002 0.76637 D35 -0.54225 0.00000 0.00001 0.00001 0.00002 -0.54223 D36 -0.92287 0.00000 0.00001 0.00000 0.00001 -0.92285 D37 2.86127 0.00000 0.00001 0.00001 0.00002 2.86130 D38 1.55267 0.00000 0.00001 0.00001 0.00002 1.55270 D39 -0.03781 -0.00000 -0.00000 0.00001 0.00001 -0.03780 D40 -2.56360 0.00000 -0.00000 0.00001 0.00000 -2.56360 D41 2.45000 -0.00000 -0.00001 0.00001 -0.00000 2.45000 D42 -0.07579 -0.00000 -0.00001 0.00000 -0.00001 -0.07580 D43 0.10076 0.00000 0.00001 -0.00001 0.00000 0.10076 D44 2.67439 0.00000 0.00001 -0.00000 0.00001 2.67440 D45 -2.36221 0.00000 0.00001 -0.00001 -0.00001 -2.36221 D46 0.21143 0.00000 0.00001 -0.00001 -0.00000 0.21143 D47 -2.85103 0.00000 -0.00000 -0.00001 -0.00002 -2.85104 D48 0.30502 0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 0.00000 -0.00000 -0.00001 -0.00001 -0.25558 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 -0.00000 -0.00001 -0.00002 -0.00002 2.32408 D52 -0.80304 -0.00000 -0.00000 -0.00001 -0.00001 -0.80304 D53 0.02728 -0.00000 0.00000 0.00002 0.00002 0.02730 D54 3.04040 0.00000 0.00001 0.00002 0.00003 3.04042 D55 -2.52422 -0.00000 -0.00000 0.00001 0.00001 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00001 0.48891 D57 1.18738 0.00000 0.00000 0.00002 0.00002 1.18740 D58 -2.08270 0.00000 0.00001 0.00002 0.00003 -2.08267 D59 -0.21596 0.00000 0.00001 0.00002 0.00003 -0.21593 D60 -2.56738 0.00000 0.00001 0.00002 0.00004 -2.56734 D61 2.31307 0.00000 0.00001 0.00001 0.00002 2.31308 D62 -0.03835 0.00000 0.00001 0.00001 0.00002 -0.03833 D63 3.13289 0.00000 0.00000 0.00001 0.00001 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00001 -0.20422 D65 -0.02329 -0.00000 -0.00000 -0.00000 -0.00001 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00001 -0.00001 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00001 -2.85010 D68 0.46635 0.00000 -0.00000 0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25608 0.00000 0.00001 0.00000 0.00001 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 -0.00000 -0.00001 -0.00001 -0.00001 -0.23947 D75 -0.08940 -0.00000 0.00000 0.00005 0.00005 -0.08935 D76 3.02495 0.00000 0.00001 0.00006 0.00007 3.02502 D77 1.24999 0.00000 0.00000 0.00004 0.00005 1.25004 D78 -1.91885 0.00000 0.00001 0.00006 0.00007 -1.91878 D79 -2.68622 -0.00000 0.00000 0.00004 0.00004 -2.68618 D80 0.42812 0.00000 0.00001 0.00005 0.00006 0.42819 D81 0.00522 -0.00000 -0.00001 0.00000 -0.00001 0.00521 D82 -3.13555 -0.00000 -0.00002 -0.00003 -0.00005 -3.13560 D83 3.13970 0.00000 0.00000 0.00004 0.00004 3.13974 D84 -0.00107 -0.00000 -0.00001 0.00001 -0.00000 -0.00107 D85 3.13891 -0.00000 -0.00002 0.00022 0.00020 3.13911 D86 -0.00271 -0.00000 -0.00001 0.00023 0.00022 -0.00249 D87 -0.00354 -0.00000 -0.00001 0.00025 0.00024 -0.00330 D88 3.13803 0.00000 0.00000 0.00027 0.00027 3.13829 D89 3.14156 0.00000 0.00001 0.00003 0.00005 -3.14158 D90 -0.00000 0.00000 0.00001 0.00004 0.00005 0.00004 D91 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D92 -3.14157 -0.00000 -0.00000 0.00003 0.00002 -3.14155 D93 -3.14134 -0.00000 -0.00001 -0.00003 -0.00004 -3.14138 D94 0.00014 -0.00000 -0.00001 -0.00002 -0.00003 0.00011 D95 0.00022 -0.00000 -0.00000 -0.00001 -0.00002 0.00021 D96 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D97 -0.00017 -0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 3.14148 -0.00000 -0.00000 -0.00001 -0.00001 3.14147 D99 3.14140 0.00000 0.00001 -0.00002 -0.00001 3.14139 D100 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00001 0.00012 D102 -3.14130 -0.00000 -0.00001 -0.00000 -0.00001 -3.14131 D103 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D104 0.00024 -0.00000 -0.00000 -0.00001 -0.00001 0.00023 D105 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 D108 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00001 3.14143 D111 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001099 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-2.011065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736433 5.274795 7.320921 2 9 0 -1.123041 7.876996 3.772282 3 9 0 3.835621 9.718840 3.966045 4 8 0 3.139485 5.676816 4.877721 5 1 0 3.375661 5.429606 3.957644 6 7 0 5.315199 7.409255 0.968741 7 7 0 4.492465 6.003555 2.517572 8 7 0 4.995937 7.113627 3.109335 9 7 0 2.017816 7.547216 8.472122 10 7 0 -0.451198 9.375631 15.436180 11 6 0 4.704268 6.231005 1.235683 12 6 0 5.476680 7.937678 2.169040 13 6 0 4.934647 7.259035 4.554407 14 6 0 3.531380 6.986351 5.059803 15 6 0 2.381388 8.044128 4.921595 16 6 0 1.045450 7.519643 4.568184 17 6 0 0.092026 8.346822 4.105711 18 6 0 0.284589 9.777191 4.192029 19 6 0 1.559975 10.217678 4.182050 20 6 0 2.590110 9.395361 4.385817 21 6 0 3.041279 7.614088 6.291979 22 6 0 2.292322 6.927022 7.364094 23 6 0 1.092824 5.481116 8.897047 24 6 0 1.334545 6.743263 9.357984 25 6 0 0.942952 7.293575 10.668785 26 6 0 0.245244 6.523070 11.605801 27 6 0 -0.115439 7.053088 12.831573 28 6 0 0.219679 8.374884 13.142115 29 6 0 0.916345 9.154925 12.215217 30 6 0 1.271891 8.614114 10.991569 31 6 0 -0.151610 8.928604 14.411327 32 1 0 4.407980 5.522915 0.475088 33 1 0 5.924663 8.892874 2.399421 34 1 0 0.838214 6.466317 4.698019 35 1 0 -0.579018 10.397625 4.425446 36 1 0 3.648691 8.419188 6.691423 37 1 0 0.584084 4.666005 9.389158 38 1 0 -0.022457 5.497111 11.382146 39 1 0 -0.655736 6.448082 13.550238 40 1 0 1.175902 10.179279 12.456166 41 1 0 1.811482 9.211963 10.268206 42 1 0 5.280307 8.255051 4.811172 43 1 0 5.595962 6.520605 5.014142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247940 0.000000 3 F 5.950740 5.293228 0.000000 4 O 2.845945 4.922592 4.201632 0.000000 5 H 3.744685 5.124685 4.313833 0.981546 0.000000 6 N 7.596952 7.037724 4.062901 4.797416 4.076072 7 N 5.585604 6.051280 4.041394 2.740003 1.910622 8 N 5.634104 6.201945 2.977822 2.939053 2.486131 9 N 2.562876 5.662352 5.322133 4.204314 5.168029 10 N 9.352006 11.778956 12.249841 11.749694 12.726852 11 C 6.837580 6.565146 4.513802 4.002513 3.133131 12 C 6.900889 6.791935 3.015765 4.232131 3.728781 13 C 4.671122 6.139151 2.757656 2.414654 2.476564 14 C 3.356175 4.910661 2.958946 1.378991 1.913755 15 C 3.720475 3.691866 2.415063 2.486122 2.958632 16 C 3.618613 2.337416 3.603345 2.806565 3.189184 17 C 4.741202 1.344729 3.989542 4.124554 4.394808 18 C 5.671806 2.401738 3.558695 5.043182 5.339584 19 C 5.857963 3.584030 2.339672 4.857802 5.125691 20 C 5.130562 4.058245 1.353567 3.790958 4.065420 21 C 2.869431 4.874377 3.235882 2.400581 3.214481 22 C 1.743769 5.046610 4.660768 2.909081 3.875536 23 C 1.714926 6.075649 7.056629 4.514654 5.441663 24 C 2.543135 6.206863 6.646987 4.946501 5.920770 25 C 3.989145 7.222912 7.692605 6.401179 7.377795 26 C 4.705532 8.066557 9.026053 7.372913 8.336035 27 C 6.079395 9.152313 10.065520 8.703587 9.673163 28 C 6.767377 9.478637 9.953970 9.170880 10.148369 29 C 6.299372 8.779257 8.768638 8.418934 9.386892 30 C 4.984025 7.641802 7.559835 7.035251 8.002689 31 C 8.196882 10.734935 11.208318 10.596937 11.574286 32 H 7.352833 6.856047 5.488183 4.584315 3.633536 33 H 7.406276 7.251682 2.738727 4.923639 4.573806 34 H 3.017637 2.587185 4.483207 2.439560 2.839289 35 H 6.323644 2.660104 4.490083 6.026430 6.367067 36 H 3.733658 5.620034 3.025181 3.327073 4.060258 37 H 2.444615 6.691341 8.094059 5.282507 6.154456 38 H 4.431328 8.048924 9.365165 7.234481 8.165475 39 H 6.775210 9.892856 11.078217 9.497953 10.455014 40 H 7.123124 9.273375 8.908887 9.031094 9.981143 41 H 4.918680 7.251936 6.638621 6.581655 7.521706 42 H 5.266859 6.498083 2.223518 3.351842 3.512738 43 H 4.665751 6.966133 3.798159 2.600936 2.690019 6 7 8 9 10 6 N 0.000000 7 N 2.247613 0.000000 8 N 2.184368 1.354964 0.000000 9 N 8.197103 6.630494 6.149528 0.000000 10 N 15.697922 14.237316 13.665251 7.611652 0.000000 11 C 1.353798 1.319027 2.091569 7.830420 15.431190 12 C 1.321372 2.197951 1.339525 7.200350 14.602207 13 C 3.608931 2.433198 1.453662 4.892795 12.324784 14 C 4.483040 2.890071 2.442428 3.774833 11.368324 15 C 4.963402 3.794722 3.314511 3.603519 10.970549 16 C 5.585600 4.287826 4.230773 4.023306 11.126455 17 C 6.164508 5.232299 5.153823 4.838758 11.390043 18 C 6.426799 5.894944 5.519385 5.127968 11.275352 19 C 5.684567 5.397113 4.753072 5.074022 11.463390 20 C 4.800743 4.314354 3.552988 4.521178 11.461259 21 C 5.792196 4.352690 3.768339 2.409351 9.945695 22 C 7.090196 5.402055 5.044535 1.299123 8.870240 23 C 9.187176 7.247634 7.169170 2.303245 7.766049 24 C 9.309594 7.570394 7.251798 1.377661 6.860227 25 C 10.640526 8.983623 8.579299 2.458657 5.385784 26 C 11.816802 10.045133 9.752322 3.743105 4.826380 27 C 13.051647 11.345172 10.984160 4.878499 3.505841 28 C 13.232075 11.694479 11.183027 5.072196 2.591198 29 C 12.201660 10.805744 10.184649 4.220039 3.506207 30 C 10.874608 9.433756 8.845880 2.835893 4.827372 31 C 14.591009 13.099037 12.550953 6.472155 1.157545 32 H 2.150585 2.099974 3.132939 8.588552 16.195348 33 H 2.149283 3.226967 2.128904 7.345199 14.520391 34 H 5.902546 4.280427 4.497732 4.099226 11.199768 35 H 7.457946 6.976230 6.602797 5.589630 11.058801 36 H 6.045354 4.895741 4.043628 2.567290 9.705393 37 H 10.040533 8.017680 8.055526 3.346330 7.734266 38 H 11.856891 9.961008 9.810036 4.102912 5.626894 39 H 13.959584 12.182829 11.891040 5.843222 3.488432 40 H 12.520693 11.278827 10.552448 4.848627 3.489096 41 H 10.099794 8.806469 8.111301 2.457616 5.643976 42 H 3.934573 3.309159 2.068808 4.954537 12.124218 43 H 4.151361 2.778113 2.083266 5.080815 12.382980 11 12 13 14 15 11 C 0.000000 12 C 2.092966 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070639 3.611886 1.516225 0.000000 15 C 4.719018 4.143515 2.696354 1.568590 0.000000 16 C 5.114010 5.056327 3.897943 2.589583 1.478078 17 C 5.829796 5.736950 4.983532 3.819729 2.449178 18 C 6.391320 5.868058 5.300516 4.368463 2.816441 19 C 5.870368 4.958951 4.503402 3.885661 2.438435 20 C 4.940259 3.920616 3.176345 2.672747 1.468487 21 C 5.499507 4.799429 2.594236 1.467144 1.580615 22 C 6.622639 6.176580 3.871234 2.616972 2.687315 23 C 8.503020 8.397557 6.064579 4.789230 4.902412 24 C 8.808474 8.382411 6.025040 4.833171 4.740219 25 C 10.210777 9.654803 7.302085 6.185065 5.971819 26 C 11.291924 10.882164 8.500253 7.339170 7.180205 27 C 12.584517 12.072444 9.698313 8.585113 8.353686 28 C 12.902359 12.175204 9.860263 8.844160 8.506429 29 C 11.976971 11.099731 8.856024 7.920927 7.521778 30 C 10.613092 9.796674 7.529215 6.552919 6.196810 31 C 14.298747 13.510483 11.216788 10.236589 9.861713 32 H 1.080593 3.137303 4.464563 4.891797 5.498637 33 H 3.151063 1.079891 2.879848 4.054660 4.431312 34 H 5.195143 5.484160 4.174900 2.766671 2.218301 35 H 7.446370 6.914781 6.345698 5.379087 3.814331 36 H 5.972226 4.901566 2.750723 2.174620 2.208850 37 H 9.268457 9.315120 7.001859 5.728340 5.882274 38 H 11.217452 11.003554 8.619471 7.404027 7.348775 39 H 13.432239 13.013727 10.622382 9.482045 9.285740 40 H 12.407154 11.373057 9.224630 8.393406 7.923499 41 H 9.941870 8.980755 6.798205 5.919363 5.502261 42 H 4.148820 2.668361 1.085107 2.174894 2.908679 43 H 3.893037 3.180712 1.092691 2.116956 3.558535 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411830 1.445851 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436709 2.723660 2.344947 1.333756 0.000000 21 C 2.638886 3.743630 4.085113 3.663979 2.647629 22 C 3.118173 4.180215 4.713433 4.635747 3.879628 23 C 4.785070 5.671928 6.422359 6.699585 6.157465 24 C 4.860918 5.630420 6.082287 6.238002 5.773431 25 C 6.105649 6.701294 6.967794 7.142046 6.826882 26 C 7.152730 7.720162 8.096596 8.395875 8.116442 27 C 8.357568 8.823688 9.067661 9.361404 9.172624 28 C 8.655959 9.037349 9.059510 9.245272 9.128695 29 C 7.820993 8.191253 8.072043 8.128682 8.009919 30 C 6.519894 6.991321 6.968590 7.001710 6.781150 31 C 10.015268 10.324899 10.263743 10.451284 10.404121 32 H 5.661004 6.307403 6.994059 6.625217 5.796058 33 H 5.513258 6.101579 5.983803 4.897283 3.913759 34 H 1.081342 2.108062 3.394762 3.854850 3.427231 35 H 3.307877 2.181358 1.088687 2.160304 3.324076 36 H 3.477670 4.397842 4.405488 3.727500 2.718332 37 H 5.621202 6.457968 7.295483 7.673813 7.171079 38 H 7.187569 7.815400 8.373240 8.753812 8.424398 39 H 9.204324 9.662477 9.977137 10.338383 10.159163 40 H 8.325320 8.617586 8.321784 8.283114 8.230738 41 H 5.995081 6.456109 6.290533 6.173816 5.936530 42 H 4.305100 5.236828 5.259035 4.253066 2.952693 43 H 4.680183 5.869722 6.284259 5.536237 4.206443 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864374 3.588334 2.539002 1.474581 0.000000 26 C 6.102855 4.727133 3.023477 2.507538 1.399455 27 C 7.283261 5.975495 4.405848 3.776807 2.419851 28 C 7.447456 6.306955 5.211227 4.269047 2.794586 29 C 6.478756 5.512736 4.953612 3.762285 2.420079 30 C 5.120247 4.128696 3.772899 2.484473 1.398647 31 C 8.823055 7.722863 6.621259 5.702687 4.228239 32 H 6.330647 7.342065 9.051043 9.478454 10.911146 33 H 5.010111 6.458054 8.786689 8.608810 9.785581 34 H 2.951539 3.071585 4.320565 4.694498 6.028712 35 H 4.933415 5.378228 6.852907 6.430087 7.136582 36 H 1.084755 2.125743 4.475433 3.908266 4.940388 37 H 4.931686 3.482982 1.079536 2.208884 2.944548 38 H 6.306970 4.852586 2.723936 2.737076 2.160598 39 H 8.228597 6.869411 5.064058 4.650091 3.401975 40 H 6.932319 6.144328 5.894656 4.629266 3.402394 41 H 4.458249 3.726396 4.039278 2.674033 2.143600 42 H 2.759868 4.148388 6.474882 6.207096 7.351783 43 H 3.058591 4.074492 6.036202 6.089188 7.363625 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406268 1.398529 0.000000 29 C 2.783599 2.421197 1.397479 0.000000 30 C 2.409098 2.783362 2.406082 1.384271 0.000000 31 C 3.716861 2.452446 1.433652 2.452477 3.717527 32 H 11.925664 13.247093 13.642916 12.775509 11.401181 33 H 11.073808 12.194157 12.174590 11.022785 9.775019 34 H 6.933418 8.210265 8.679169 7.983920 6.664073 35 H 8.200554 9.058908 8.983859 8.028758 7.051294 36 H 6.271350 7.330508 7.305581 6.206394 4.917156 37 H 2.911531 4.247084 5.288975 5.314830 4.316060 38 H 1.083641 2.128509 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403170 2.154236 1.083848 2.145694 41 H 3.387094 3.865827 3.390265 2.143683 1.082513 42 H 8.632416 9.740926 9.748278 8.641402 7.375204 43 H 8.490003 9.696178 9.920016 8.982981 7.668768 31 32 33 34 35 31 C 0.000000 32 H 15.053482 0.000000 33 H 13.461362 4.166534 0.000000 34 H 10.069307 5.609491 6.086354 0.000000 35 H 10.102401 8.014879 6.976169 4.187843 0.000000 36 H 8.619669 6.899836 4.881159 3.960574 5.188679 37 H 6.628211 9.737408 9.759336 5.031152 7.670901 38 H 4.579057 11.772568 11.295521 6.808646 8.527630 39 H 2.673687 14.051929 13.176471 8.977416 9.943169 40 H 2.673785 13.254217 11.195700 8.607495 8.223132 41 H 4.593416 10.782209 8.884698 6.285921 6.423249 42 H 11.050899 5.198763 2.576540 4.790049 6.250688 43 H 11.275643 4.796842 3.545768 4.768548 7.314932 36 37 38 39 40 36 H 0.000000 37 H 5.545808 0.000000 38 H 6.634662 2.242907 0.000000 39 H 8.334068 4.693351 2.450717 0.000000 40 H 6.514972 6.336638 4.950988 4.298107 0.000000 41 H 4.098439 4.790091 4.290026 4.949539 2.475244 42 H 2.494886 7.476211 8.882750 10.717883 8.887898 43 H 3.195271 6.906463 8.553692 10.580828 9.397156 41 42 43 41 H 0.000000 42 H 6.536639 0.000000 43 H 7.012196 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203117 0.0637714 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4855335123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000110 0.000101 -0.000064 Rot= 1.000000 -0.000002 0.000002 0.000006 Ang= -0.00 deg. B after Tr= -0.000015 0.000048 -0.000029 Rot= 1.000000 -0.000001 0.000002 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2873. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1843 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2873. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1843 675. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 0.000000324 -0.000000535 2 9 0.000000591 0.000001641 -0.000000477 3 9 0.000000811 0.000000248 0.000000501 4 8 -0.000001133 0.000000880 0.000000821 5 1 -0.000000011 0.000000046 -0.000000563 6 7 0.000000592 -0.000001075 0.000000861 7 7 0.000001248 0.000000354 -0.000001527 8 7 0.000001241 0.000000072 0.000000971 9 7 -0.000000646 -0.000000724 -0.000000331 10 7 0.000000573 -0.000003423 -0.000005055 11 6 -0.000000931 -0.000001164 -0.000000595 12 6 0.000000962 0.000000357 0.000002015 13 6 -0.000000719 -0.000000407 0.000000524 14 6 0.000000288 -0.000000408 -0.000000082 15 6 -0.000000013 0.000000219 0.000000432 16 6 -0.000000100 0.000000948 -0.000000514 17 6 0.000000675 0.000002371 -0.000000240 18 6 0.000001410 0.000000088 0.000000084 19 6 0.000000940 0.000001095 0.000000148 20 6 0.000001947 0.000001210 0.000000862 21 6 0.000001176 -0.000000842 0.000000397 22 6 -0.000001008 0.000000241 -0.000000248 23 6 -0.000000917 0.000000547 -0.000000555 24 6 -0.000000896 -0.000000030 -0.000000279 25 6 -0.000000767 -0.000000095 -0.000000141 26 6 -0.000001089 0.000000353 -0.000001035 27 6 -0.000000897 -0.000000169 -0.000000923 28 6 -0.000001065 -0.000001378 -0.000000151 29 6 -0.000000200 -0.000000460 -0.000000079 30 6 -0.000000173 -0.000001337 -0.000000138 31 6 -0.000001800 0.000003288 0.000005696 32 1 0.000000416 0.000000285 -0.000000412 33 1 0.000001421 -0.000000328 0.000000844 34 1 -0.000000140 0.000000190 -0.000000377 35 1 0.000001629 0.000001744 0.000000099 36 1 0.000000862 -0.000000556 0.000000360 37 1 -0.000001409 -0.000000171 -0.000000680 38 1 -0.000001593 -0.000000294 -0.000000868 39 1 -0.000001530 -0.000000251 -0.000000483 40 1 0.000000142 -0.000000612 0.000000488 41 1 0.000000141 -0.000000387 0.000000150 42 1 0.000000759 -0.000000999 0.000000827 43 1 0.000000269 -0.000001389 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005696 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005811 RMS 0.000000566 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 1.64D-10 DEPred=-2.01D-10 R=-8.16D-01 Trust test=-8.16D-01 RLast= 5.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00083 0.00131 0.00220 0.00272 0.00710 Eigenvalues --- 0.01087 0.01306 0.01526 0.01624 0.01806 Eigenvalues --- 0.01838 0.01853 0.01951 0.02021 0.02072 Eigenvalues --- 0.02119 0.02147 0.02170 0.02180 0.02212 Eigenvalues --- 0.02218 0.02234 0.02253 0.02321 0.02390 Eigenvalues --- 0.02481 0.02518 0.02567 0.02589 0.02786 Eigenvalues --- 0.03038 0.03272 0.03577 0.05463 0.05606 Eigenvalues --- 0.05672 0.05857 0.06468 0.06598 0.07283 Eigenvalues --- 0.07547 0.08576 0.09144 0.10233 0.12335 Eigenvalues --- 0.12879 0.13535 0.15218 0.15873 0.15905 Eigenvalues --- 0.15959 0.15998 0.16008 0.16020 0.16081 Eigenvalues --- 0.16434 0.17413 0.19065 0.19648 0.21125 Eigenvalues --- 0.21731 0.22077 0.22879 0.22982 0.23443 Eigenvalues --- 0.23937 0.24232 0.24282 0.24594 0.24982 Eigenvalues --- 0.25165 0.25689 0.25753 0.26025 0.27403 Eigenvalues --- 0.28916 0.29671 0.30378 0.31455 0.32491 Eigenvalues --- 0.33036 0.33711 0.34378 0.34922 0.35071 Eigenvalues --- 0.35189 0.35298 0.35345 0.35421 0.35422 Eigenvalues --- 0.35476 0.35494 0.35614 0.35799 0.35968 Eigenvalues --- 0.36013 0.36125 0.37315 0.41033 0.41705 Eigenvalues --- 0.42500 0.42763 0.43950 0.46018 0.46178 Eigenvalues --- 0.46823 0.47523 0.48024 0.48665 0.49249 Eigenvalues --- 0.50003 0.50841 0.51840 0.52729 0.53883 Eigenvalues --- 0.54502 0.56064 0.56928 0.58878 0.60964 Eigenvalues --- 0.64883 0.67673 1.29636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.59895931D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09092 0.90908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015009 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 3.29525 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85486 R6 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00001 -0.00001 -0.00000 -0.00001 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00001 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86979 -0.00000 0.00000 0.00000 0.00001 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99783 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12589 0.00000 0.00001 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21206 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00001 -0.00000 0.00001 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00001 -0.00000 -0.00001 1.90194 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 -0.00000 -0.00001 2.00468 A23 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00674 A24 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A25 2.10849 -0.00000 -0.00001 0.00001 -0.00000 2.10849 A26 2.03132 -0.00000 -0.00001 0.00001 -0.00001 2.03131 A27 2.15130 0.00000 0.00001 -0.00000 0.00000 2.15131 A28 1.94737 -0.00000 0.00000 0.00000 0.00000 1.94737 A29 2.08071 0.00000 0.00000 0.00000 0.00001 2.08071 A30 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 0.00000 0.00000 2.08307 A33 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 -0.00000 -0.00000 0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 -0.00000 0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 0.00000 2.03576 A38 2.06115 0.00000 0.00000 -0.00000 0.00000 2.06116 A39 2.17162 -0.00000 -0.00001 0.00000 -0.00000 2.17162 A40 2.12660 0.00000 -0.00000 0.00000 -0.00000 2.12660 A41 2.05312 0.00000 -0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 0.00000 -0.00000 0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 0.00001 -0.00001 0.00000 2.18936 A45 2.02613 0.00000 -0.00001 0.00001 -0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 0.00001 0.00001 2.14609 A47 1.92954 0.00000 0.00000 -0.00001 -0.00000 1.92954 A48 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A49 1.98897 -0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93378 A53 2.10016 -0.00000 -0.00000 0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 -0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 -0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09379 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14161 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 A77 3.14182 0.00000 0.00000 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D37 2.86130 0.00000 -0.00002 0.00001 -0.00001 2.86129 D38 1.55270 -0.00000 -0.00002 0.00001 -0.00001 1.55268 D39 -0.03780 -0.00000 -0.00001 -0.00000 -0.00001 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00001 -0.00001 -2.56361 D41 2.45000 0.00000 0.00000 -0.00001 -0.00000 2.44999 D42 -0.07580 0.00000 0.00001 -0.00001 -0.00000 -0.07580 D43 0.10076 0.00000 -0.00000 0.00002 0.00001 0.10077 D44 2.67440 0.00000 -0.00001 0.00001 0.00001 2.67440 D45 -2.36221 0.00000 0.00001 0.00001 0.00002 -2.36219 D46 0.21143 0.00000 0.00000 0.00001 0.00001 0.21144 D47 -2.85104 -0.00000 0.00001 -0.00001 0.00001 -2.85104 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25558 0.00000 0.00001 -0.00000 0.00001 -0.25558 D50 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 D51 2.32408 0.00000 0.00002 -0.00001 0.00001 2.32409 D52 -0.80304 0.00000 0.00001 -0.00000 0.00000 -0.80304 D53 0.02730 0.00000 -0.00002 0.00001 -0.00001 0.02729 D54 3.04042 -0.00000 -0.00002 0.00001 -0.00001 3.04041 D55 -2.52421 0.00000 -0.00001 0.00000 -0.00001 -2.52422 D56 0.48891 -0.00000 -0.00001 0.00001 -0.00001 0.48890 D57 1.18740 -0.00000 -0.00002 0.00001 -0.00001 1.18738 D58 -2.08267 -0.00000 -0.00003 0.00001 -0.00002 -2.08268 D59 -0.21593 -0.00000 -0.00003 0.00001 -0.00001 -0.21595 D60 -2.56734 -0.00000 -0.00003 0.00002 -0.00002 -2.56736 D61 2.31308 -0.00000 -0.00002 0.00001 -0.00001 2.31308 D62 -0.03833 -0.00000 -0.00002 0.00001 -0.00001 -0.03834 D63 3.13290 -0.00000 -0.00001 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00001 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00001 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00001 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00001 -0.00001 -0.00000 -2.85011 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00001 -0.00000 0.48309 D70 -2.48364 0.00000 -0.00000 -0.00000 -0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00001 0.00001 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69839 D73 2.76923 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-0.00000 -0.00002 0.00000 -0.00002 0.00000 D92 -3.14155 0.00000 -0.00002 -0.00000 -0.00003 -3.14157 D93 -3.14138 0.00000 0.00004 -0.00002 0.00002 -3.14136 D94 0.00011 0.00000 0.00003 -0.00001 0.00002 0.00013 D95 0.00021 0.00000 0.00002 -0.00000 0.00001 0.00022 D96 -3.14149 -0.00000 0.00001 0.00000 0.00001 -3.14147 D97 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D98 3.14147 0.00000 0.00001 -0.00001 0.00001 3.14148 D99 3.14139 -0.00000 0.00001 0.00001 0.00002 3.14140 D100 -0.00015 -0.00000 0.00001 0.00000 0.00001 -0.00014 D101 0.00012 0.00000 0.00001 -0.00000 0.00000 0.00012 D102 -3.14131 0.00000 0.00001 -0.00001 0.00000 -3.14130 D103 -3.14153 -0.00000 0.00001 0.00000 0.00001 -3.14152 D104 0.00023 0.00000 0.00001 -0.00000 0.00001 0.00024 D105 0.00010 -0.00000 -0.00001 0.00000 -0.00001 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14153 -0.00000 -0.00001 0.00001 -0.00001 3.14152 D108 -0.00019 -0.00000 -0.00001 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00001 -0.00000 0.00000 3.14143 D111 3.14145 -0.00000 -0.00001 0.00000 -0.00000 3.14144 D112 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000829 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-2.968918D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736402 5.274828 7.320913 2 9 0 -1.123055 7.876864 3.772142 3 9 0 3.835537 9.718891 3.966039 4 8 0 3.139492 5.676845 4.877738 5 1 0 3.375738 5.429603 3.957687 6 7 0 5.315221 7.409258 0.968781 7 7 0 4.492609 6.003516 2.517635 8 7 0 4.995973 7.113650 3.109378 9 7 0 2.017752 7.547255 8.472104 10 7 0 -0.451013 9.375549 15.436285 11 6 0 4.704396 6.230957 1.235742 12 6 0 5.476644 7.937726 2.169069 13 6 0 4.934629 7.259095 4.554444 14 6 0 3.531355 6.986390 5.059805 15 6 0 2.381333 8.044135 4.921558 16 6 0 1.045423 7.519598 4.568116 17 6 0 0.091984 8.346739 4.105603 18 6 0 0.284494 9.777113 4.191905 19 6 0 1.559864 10.217648 4.181962 20 6 0 2.590024 9.395372 4.385774 21 6 0 3.041212 7.614133 6.291961 22 6 0 2.292262 6.927063 7.364077 23 6 0 1.092807 5.481138 8.897046 24 6 0 1.334505 6.743294 9.357975 25 6 0 0.942938 7.293595 10.668788 26 6 0 0.245043 6.523156 11.605718 27 6 0 -0.115587 7.053153 12.831515 28 6 0 0.219764 8.374864 13.142165 29 6 0 0.916606 9.154843 12.215346 30 6 0 1.272103 8.614052 10.991674 31 6 0 -0.151465 8.928563 14.411405 32 1 0 4.408186 5.522822 0.475159 33 1 0 5.924537 8.892970 2.399427 34 1 0 0.838220 6.466266 4.697956 35 1 0 -0.579142 10.397524 4.425282 36 1 0 3.648597 8.419258 6.691400 37 1 0 0.584114 4.666008 9.389177 38 1 0 -0.022856 5.497267 11.381972 39 1 0 -0.656026 6.448197 13.550116 40 1 0 1.176341 10.179133 12.456377 41 1 0 1.811830 9.211852 10.268373 42 1 0 5.280261 8.255124 4.811197 43 1 0 5.595948 6.520690 5.014216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247939 0.000000 3 F 5.950735 5.293231 0.000000 4 O 2.845942 4.922574 4.201644 0.000000 5 H 3.744685 5.124710 4.313870 0.981547 0.000000 6 N 7.596928 7.037676 4.062934 4.797394 4.076050 7 N 5.585620 6.051356 4.041489 2.740023 1.910635 8 N 5.634101 6.201957 2.977879 2.939052 2.486122 9 N 2.562874 5.662416 5.322120 4.204307 5.168030 10 N 9.352002 11.779215 12.249854 11.749683 12.726850 11 C 6.837579 6.565175 4.513881 4.002512 3.133127 12 C 6.900865 6.791876 3.015773 4.232109 3.728758 13 C 4.671116 6.139151 2.757684 2.414653 2.476550 14 C 3.356175 4.910657 2.958954 1.378990 1.913757 15 C 3.720471 3.691866 2.415064 2.486119 2.958659 16 C 3.618611 2.337415 3.603349 2.806551 3.189211 17 C 4.741199 1.344730 3.989545 4.124540 4.394838 18 C 5.671799 2.401737 3.558695 5.043171 5.339615 19 C 5.857956 3.584031 2.339673 4.857799 5.125726 20 C 5.130556 4.058247 1.353567 3.790961 4.065455 21 C 2.869429 4.874385 3.235872 2.400577 3.214485 22 C 1.743767 5.046633 4.660757 2.909076 3.875538 23 C 1.714927 6.075705 7.056624 4.514649 5.441664 24 C 2.543135 6.206940 6.646978 4.946495 5.920771 25 C 3.989144 7.223036 7.692596 6.401171 7.377795 26 C 4.705532 8.066544 9.026022 7.372910 8.336036 27 C 6.079394 9.152362 10.065495 8.703581 9.673163 28 C 6.767377 9.478845 9.953969 9.170871 10.148368 29 C 6.299369 8.779586 8.768658 8.418918 9.386888 30 C 4.984022 7.642111 7.559855 7.035236 8.002685 31 C 8.196883 10.735174 11.208321 10.596927 11.574286 32 H 7.352842 6.856110 5.488276 4.584322 3.633544 33 H 7.406245 7.251578 2.738675 4.923613 4.573780 34 H 3.017641 2.587184 4.483211 2.439540 2.839306 35 H 6.323641 2.660105 4.490082 6.026422 6.367099 36 H 3.733660 5.620046 3.025159 3.327068 4.060255 37 H 2.444615 6.691420 8.094059 5.282502 6.154456 38 H 4.431328 8.048753 9.365114 7.234483 8.165478 39 H 6.775210 9.892824 11.078181 9.497951 10.455015 40 H 7.123122 9.273812 8.908927 9.031076 9.981138 41 H 4.918676 7.252362 6.638666 6.581634 7.521700 42 H 5.266856 6.498090 2.223541 3.351841 3.512728 43 H 4.665739 6.966130 3.798185 2.600938 2.689992 6 7 8 9 10 6 N 0.000000 7 N 2.247609 0.000000 8 N 2.184367 1.354966 0.000000 9 N 8.197085 6.630517 6.149524 0.000000 10 N 15.697911 14.237329 13.665229 7.611654 0.000000 11 C 1.353797 1.319027 2.091573 7.830430 15.431206 12 C 1.321373 2.197951 1.339525 7.200323 14.602174 13 C 3.608930 2.433198 1.453661 4.892777 12.324730 14 C 4.483020 2.890101 2.442431 3.774830 11.368318 15 C 4.963387 3.794794 3.314535 3.603534 10.970612 16 C 5.585567 4.287898 4.230787 4.023346 11.126588 17 C 6.164473 5.232384 5.153842 4.838811 11.390243 18 C 6.426779 5.895036 5.519415 5.128016 11.275562 19 C 5.684566 5.397211 4.753113 5.074049 11.463530 20 C 4.800748 4.314448 3.553031 4.521186 11.461331 21 C 5.792179 4.352721 3.768343 2.409350 9.945697 22 C 7.090176 5.402080 5.044534 1.299122 8.870242 23 C 9.187155 7.247650 7.169163 2.303245 7.766045 24 C 9.309575 7.570413 7.251791 1.377661 6.860225 25 C 10.640506 8.983639 8.579286 2.458656 5.385783 26 C 11.816781 10.045154 9.752324 3.743103 4.826373 27 C 13.051626 11.345190 10.984154 4.878497 3.505832 28 C 13.232058 11.694492 11.183007 5.072196 2.591196 29 C 12.201643 10.805751 10.184614 4.220038 3.506215 30 C 10.874590 9.433764 8.845847 2.835892 4.827377 31 C 14.590993 13.099050 12.550930 6.472157 1.157542 32 H 2.150585 2.099977 3.132944 8.588576 16.195389 33 H 2.149282 3.226970 2.128906 7.345157 14.520337 34 H 5.902501 4.280479 4.497732 4.099271 11.199899 35 H 7.457925 6.976323 6.602828 5.589692 11.059070 36 H 6.045338 4.895762 4.043627 2.567284 9.705375 37 H 10.040511 8.017690 8.055515 3.346330 7.734260 38 H 11.856868 9.961034 9.810053 4.102909 5.626885 39 H 13.959563 12.182850 11.891044 5.843220 3.488416 40 H 12.520679 11.278830 10.552401 4.848627 3.489109 41 H 10.099777 8.806472 8.111253 2.457615 5.643985 42 H 3.934574 3.309163 2.068809 4.954521 12.124163 43 H 4.151373 2.778083 2.083261 5.080779 12.382871 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481933 2.538569 0.000000 14 C 4.070647 3.611862 1.516224 0.000000 15 C 4.719055 4.143485 2.696364 1.568594 0.000000 16 C 5.114039 5.056281 3.897945 2.589580 1.478079 17 C 5.829835 5.736900 4.983537 3.819728 2.449178 18 C 6.391374 5.868018 5.300529 4.368465 2.816441 19 C 5.870434 4.958926 4.503423 3.885667 2.438436 20 C 4.940323 3.920598 3.176366 2.672754 1.468488 21 C 5.499519 4.799404 2.594233 1.467143 1.580615 22 C 6.622646 6.176555 3.871225 2.616971 2.687318 23 C 8.503023 8.397531 6.064563 4.789230 4.902424 24 C 8.808480 8.382384 6.025019 4.833168 4.740235 25 C 10.210785 9.654772 7.302054 6.185060 5.971846 26 C 11.291927 10.882142 8.500253 7.339170 7.180189 27 C 12.584522 12.072418 9.698299 8.585110 8.353686 28 C 12.902371 12.175168 9.860215 8.844152 8.506476 29 C 11.976985 11.099685 8.855947 7.920913 7.521864 30 C 10.613105 9.796629 7.529140 6.552906 6.196895 31 C 14.298761 13.510447 11.216736 10.236582 9.861768 32 H 1.080594 3.137307 4.464566 4.891814 5.498693 33 H 3.151066 1.079891 2.879855 4.054625 4.431248 34 H 5.195153 5.484108 4.174894 2.766665 2.218303 35 H 7.446423 6.914741 6.345714 5.379092 3.814333 36 H 5.972234 4.901542 2.750716 2.174616 2.208849 37 H 9.268457 9.315092 7.001837 5.728338 5.882291 38 H 11.217451 11.003541 8.619503 7.404032 7.348715 39 H 13.432242 13.013707 10.622386 9.482045 9.285719 40 H 12.407172 11.373004 9.224527 8.393389 7.923618 41 H 9.941886 8.980701 6.798097 5.919343 5.502393 42 H 4.148825 2.668361 1.085107 2.174894 2.908690 43 H 3.893029 3.180737 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773668 2.379244 1.349347 0.000000 20 C 2.436713 2.723661 2.344948 1.333757 0.000000 21 C 2.638892 3.743637 4.085120 3.663983 2.647627 22 C 3.118189 4.180234 4.713448 4.635753 3.879626 23 C 4.785102 5.671970 6.422392 6.699603 6.157472 24 C 4.860964 5.630480 6.082340 6.238031 5.773442 25 C 6.105717 6.701390 6.967885 7.142100 6.826905 26 C 7.152717 7.720143 8.096568 8.395843 8.116413 27 C 8.357588 8.823717 9.067683 9.361406 9.172615 28 C 8.656068 9.037509 9.059671 9.245375 9.128744 29 C 7.821173 8.191518 8.072322 8.128874 8.010018 30 C 6.520070 6.991574 6.968855 7.001893 6.781246 31 C 10.015391 10.325083 10.263931 10.451406 10.404180 32 H 5.661059 6.307474 6.994143 6.625309 5.796142 33 H 5.513177 6.101482 5.983709 4.897201 3.913688 34 H 1.081342 2.108063 3.394763 3.854852 3.427235 35 H 3.307879 2.181358 1.088687 2.160302 3.324076 36 H 3.477677 4.397852 4.405501 3.727505 2.718325 37 H 5.621246 6.458028 7.295532 7.673843 7.171095 38 H 7.187467 7.815256 8.373088 8.753693 8.424319 39 H 9.204301 9.662443 9.977092 10.338338 10.159126 40 H 8.325559 8.617942 8.322169 8.283388 8.230882 41 H 5.995334 6.456472 6.290925 6.174100 5.936686 42 H 4.305106 5.236838 5.259055 4.253092 2.952715 43 H 4.680182 5.869724 6.284269 5.536255 4.206461 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424745 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023476 2.507536 1.399454 27 C 7.283258 5.975493 4.405847 3.776805 2.419850 28 C 7.447454 6.306955 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420078 30 C 5.120243 4.128695 3.772898 2.484472 1.398647 31 C 8.823054 7.722865 6.621261 5.702689 4.228241 32 H 6.330670 7.342085 9.051059 9.478475 10.911171 33 H 5.010071 6.458015 8.786653 8.608769 9.785534 34 H 2.951545 3.071607 4.320607 4.694552 6.028787 35 H 4.933428 5.378250 6.852951 6.430156 7.136699 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482983 1.079536 2.208885 2.944549 38 H 6.306968 4.852584 2.723934 2.737074 2.160597 39 H 8.228596 6.869410 5.064057 4.650090 3.401975 40 H 6.932315 6.144328 5.894656 4.629266 3.402394 41 H 4.458244 3.726394 4.039277 2.674032 2.143599 42 H 2.759868 4.148382 6.474869 6.207077 7.351753 43 H 3.058583 4.074473 6.036168 6.089146 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406084 1.384271 0.000000 31 C 3.716864 2.452449 1.433654 2.452479 3.717529 32 H 11.925678 13.247112 13.642949 12.775551 11.401220 33 H 11.073774 12.194117 12.174535 11.022714 9.774951 34 H 6.933417 8.210296 8.679280 7.984093 6.664242 35 H 8.200529 9.058943 8.984067 8.029110 7.051623 36 H 6.271356 7.330507 7.305561 6.206354 4.917115 37 H 2.911533 4.247085 5.288977 5.314830 4.316060 38 H 1.083642 2.128510 3.381968 3.867164 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867441 3.403169 2.154235 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740914 9.748230 8.641319 7.375124 43 H 8.490000 9.696150 9.919923 8.982833 7.668625 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069432 5.609524 6.086275 0.000000 35 H 10.102643 8.014963 6.976074 4.187846 0.000000 36 H 8.619648 6.899853 4.881121 3.960582 5.188699 37 H 6.628214 9.737421 9.759300 5.031207 7.670964 38 H 4.579061 11.772568 11.295504 6.808559 8.527456 39 H 2.673689 14.051942 13.176441 8.977406 9.943122 40 H 2.673785 13.254269 11.195617 8.607717 8.223619 41 H 4.593419 10.782256 8.884614 6.286152 6.423728 42 H 11.050844 5.198771 2.576544 4.790048 6.250712 43 H 11.275539 4.796828 3.545815 4.768538 7.314945 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634686 2.242908 0.000000 39 H 8.334077 4.693353 2.450718 0.000000 40 H 6.514919 6.336639 4.950988 4.298106 0.000000 41 H 4.098372 4.790091 4.290025 4.949539 2.475246 42 H 2.494881 7.476192 8.882787 10.717891 8.887786 43 H 3.195260 6.906418 8.553752 10.580833 9.396962 41 42 43 41 H 0.000000 42 H 6.536521 0.000000 43 H 7.011995 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816571507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000068 -0.000062 0.000039 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2017 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1212 344. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 -0.000000497 -0.000000312 2 9 0.000000805 0.000001848 -0.000000444 3 9 0.000001731 -0.000000276 0.000000654 4 8 0.000000009 -0.000000385 -0.000000955 5 1 -0.000000621 0.000000286 0.000000271 6 7 0.000001235 0.000000543 -0.000000283 7 7 -0.000000250 0.000000220 0.000000231 8 7 0.000000157 -0.000000428 -0.000000127 9 7 -0.000000282 -0.000000118 0.000000100 10 7 -0.000001174 0.000000502 0.000001863 11 6 0.000000597 -0.000000210 0.000001041 12 6 0.000000734 -0.000000710 0.000000617 13 6 0.000000363 -0.000000689 0.000000117 14 6 -0.000000315 0.000000045 0.000000484 15 6 0.000000905 0.000000304 0.000000086 16 6 0.000000203 0.000001476 -0.000000182 17 6 0.000000442 0.000000962 -0.000000388 18 6 0.000001371 0.000001438 0.000000290 19 6 0.000001446 0.000001253 0.000000136 20 6 0.000000733 -0.000000163 0.000000672 21 6 0.000000434 -0.000000264 -0.000000123 22 6 -0.000000631 0.000000047 0.000000027 23 6 -0.000001112 0.000000298 -0.000001023 24 6 -0.000000625 -0.000000222 -0.000000086 25 6 -0.000000702 -0.000000111 -0.000000347 26 6 -0.000001050 -0.000000315 -0.000000891 27 6 -0.000001502 -0.000000096 0.000000169 28 6 -0.000000621 -0.000000249 -0.000000229 29 6 -0.000000103 -0.000000080 0.000000367 30 6 -0.000000401 -0.000000829 -0.000000121 31 6 -0.000000208 -0.000002104 -0.000002172 32 1 0.000000211 0.000000381 0.000000052 33 1 0.000001217 -0.000000600 0.000001090 34 1 -0.000000059 0.000000792 -0.000000402 35 1 0.000001582 0.000001363 0.000000144 36 1 0.000000480 -0.000000691 0.000000468 37 1 -0.000001597 0.000000234 -0.000000895 38 1 -0.000001507 0.000000074 -0.000000678 39 1 -0.000001422 -0.000000142 -0.000000767 40 1 0.000000087 -0.000000846 0.000000289 41 1 0.000000124 -0.000000493 0.000000239 42 1 0.000000466 -0.000000666 0.000000601 43 1 -0.000000114 -0.000000883 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002172 RMS 0.000000766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002282 RMS 0.000000233 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 66 67 68 DE= -2.11D-10 DEPred=-2.97D-10 R= 7.11D-01 Trust test= 7.11D-01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.00160 0.00213 0.00276 0.00692 Eigenvalues --- 0.01144 0.01337 0.01533 0.01602 0.01816 Eigenvalues --- 0.01836 0.01883 0.01992 0.02043 0.02057 Eigenvalues --- 0.02120 0.02149 0.02170 0.02187 0.02215 Eigenvalues --- 0.02217 0.02234 0.02246 0.02304 0.02352 Eigenvalues --- 0.02411 0.02514 0.02576 0.02602 0.02807 Eigenvalues --- 0.02987 0.03573 0.03785 0.04682 0.05527 Eigenvalues --- 0.05646 0.05866 0.06456 0.06613 0.06817 Eigenvalues --- 0.07538 0.07983 0.09119 0.10127 0.12056 Eigenvalues --- 0.12751 0.13597 0.15277 0.15885 0.15909 Eigenvalues --- 0.15934 0.16003 0.16007 0.16015 0.16052 Eigenvalues --- 0.16389 0.17739 0.18086 0.19712 0.21298 Eigenvalues --- 0.21991 0.22267 0.22895 0.23075 0.23549 Eigenvalues --- 0.23967 0.24267 0.24392 0.24703 0.24985 Eigenvalues --- 0.25129 0.25687 0.26033 0.26254 0.27439 Eigenvalues --- 0.28890 0.29730 0.30530 0.31519 0.32197 Eigenvalues --- 0.33065 0.33906 0.34340 0.34875 0.35039 Eigenvalues --- 0.35279 0.35328 0.35340 0.35432 0.35451 Eigenvalues --- 0.35486 0.35496 0.35611 0.35767 0.36011 Eigenvalues --- 0.36025 0.36126 0.36759 0.41031 0.42133 Eigenvalues --- 0.42483 0.42767 0.43970 0.46007 0.46288 Eigenvalues --- 0.46752 0.47684 0.48074 0.48665 0.48988 Eigenvalues --- 0.49975 0.51063 0.51851 0.52688 0.53827 Eigenvalues --- 0.54139 0.56106 0.56823 0.58817 0.60692 Eigenvalues --- 0.64957 0.67293 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.19482274D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89175 0.10825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85486 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 0.00000 0.00000 -0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.840018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736360 5.274838 7.320903 2 9 0 -1.123052 7.876834 3.772108 3 9 0 3.835530 9.718887 3.966040 4 8 0 3.139496 5.676842 4.877741 5 1 0 3.375733 5.429608 3.957686 6 7 0 5.315262 7.409264 0.968794 7 7 0 4.492599 6.003538 2.517636 8 7 0 4.995972 7.113663 3.109386 9 7 0 2.017744 7.547256 8.472106 10 7 0 -0.450956 9.375545 15.436309 11 6 0 4.704413 6.230974 1.235747 12 6 0 5.476674 7.937729 2.169084 13 6 0 4.934624 7.259104 4.554452 14 6 0 3.531350 6.986390 5.059809 15 6 0 2.381325 8.044130 4.921554 16 6 0 1.045420 7.519586 4.568106 17 6 0 0.091981 8.346718 4.105577 18 6 0 0.284484 9.777093 4.191872 19 6 0 1.559852 10.217635 4.181936 20 6 0 2.590014 9.395364 4.385763 21 6 0 3.041199 7.614133 6.291961 22 6 0 2.292243 6.927066 7.364075 23 6 0 1.092764 5.481152 8.897035 24 6 0 1.334484 6.743299 9.357972 25 6 0 0.942930 7.293598 10.668790 26 6 0 0.245040 6.523159 11.605724 27 6 0 -0.115576 7.053153 12.831526 28 6 0 0.219788 8.374860 13.142179 29 6 0 0.916625 9.154840 12.215357 30 6 0 1.272105 8.614052 10.991679 31 6 0 -0.151424 8.928555 14.411426 32 1 0 4.408202 5.522843 0.475160 33 1 0 5.924580 8.892965 2.399451 34 1 0 0.838221 6.466253 4.697952 35 1 0 -0.579157 10.397500 4.425238 36 1 0 3.648582 8.419258 6.691402 37 1 0 0.584055 4.666028 9.389159 38 1 0 -0.022866 5.497272 11.381977 39 1 0 -0.656010 6.448197 13.550130 40 1 0 1.176369 10.179126 12.456390 41 1 0 1.811830 9.211852 10.268375 42 1 0 5.280247 8.255136 4.811207 43 1 0 5.595947 6.520704 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124688 4.313861 0.981547 0.000000 6 N 7.596947 7.037691 4.062937 4.797407 4.076063 7 N 5.585627 6.051320 4.041464 2.740021 1.910636 8 N 5.634113 6.201943 2.977864 2.939054 2.486127 9 N 2.562875 5.662437 5.322119 4.204311 5.168032 10 N 9.352004 11.779280 12.249854 11.749686 12.726852 11 C 6.837592 6.565161 4.513867 4.002518 3.133134 12 C 6.900882 6.791891 3.015780 4.232119 3.728770 13 C 4.671130 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958951 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958650 16 C 3.618588 2.337415 3.603349 2.806552 3.189197 17 C 4.741175 1.344730 3.989546 4.124539 4.394818 18 C 5.671779 2.401738 3.558696 5.043171 5.339597 19 C 5.857944 3.584032 2.339673 4.857800 5.125711 20 C 5.130546 4.058247 1.353567 3.790960 4.065443 21 C 2.869430 4.874388 3.235870 2.400578 3.214483 22 C 1.743768 5.046635 4.660755 2.909081 3.875540 23 C 1.714927 6.075690 7.056619 4.514657 5.441670 24 C 2.543135 6.206953 6.646975 4.946501 5.920775 25 C 3.989144 7.223065 7.692595 6.401176 7.377798 26 C 4.705532 8.066576 9.026021 7.372916 8.336041 27 C 6.079395 9.152405 10.065496 8.703587 9.673168 28 C 6.767377 9.478896 9.953970 9.170874 10.148370 29 C 6.299370 8.779637 8.768659 8.418921 9.386889 30 C 4.984022 7.642151 7.559855 7.035239 8.002686 31 C 8.196883 10.735234 11.208323 10.596931 11.574288 32 H 7.352853 6.856086 5.488259 4.584327 3.633549 33 H 7.406262 7.251609 2.738700 4.923623 4.573791 34 H 3.017614 2.587183 4.483211 2.439541 2.839294 35 H 6.323619 2.660105 4.490082 6.026422 6.367080 36 H 3.733663 5.620053 3.025158 3.327068 4.060253 37 H 2.444614 6.691394 8.094052 5.282510 6.154463 38 H 4.431329 8.048778 9.365114 7.234491 8.165485 39 H 6.775211 9.892868 11.078182 9.497957 10.455021 40 H 7.123122 9.273869 8.908928 9.031077 9.981137 41 H 4.918675 7.252399 6.638665 6.581636 7.521699 42 H 5.266866 6.498083 2.223529 3.351841 3.512731 43 H 4.665765 6.966125 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453662 4.892773 12.324716 14 C 4.483031 2.890094 2.442430 3.774830 11.368315 15 C 4.963402 3.794775 3.314529 3.603539 10.970623 16 C 5.585586 4.287875 4.230780 4.023356 11.126616 17 C 6.164487 5.232350 5.153829 4.838830 11.390292 18 C 6.426786 5.894999 5.519398 5.128037 11.275615 19 C 5.684570 5.397176 4.753096 5.074066 11.463568 20 C 4.800755 4.314419 3.553018 4.521193 11.461346 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640517 8.983636 8.579284 2.458656 5.385783 26 C 11.816794 10.045154 9.752324 3.743103 4.826376 27 C 13.051638 11.345189 10.984152 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805743 10.184605 4.220038 3.506212 30 C 10.874597 9.433757 8.845840 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195392 33 H 2.149283 3.226969 2.128905 7.345164 14.520331 34 H 5.902524 4.280463 4.497730 4.099278 11.199924 35 H 7.457931 6.976285 6.602811 5.589716 11.059137 36 H 6.045342 4.895753 4.043622 2.567280 9.705364 37 H 10.040529 8.017698 8.055525 3.346330 7.734263 38 H 11.856884 9.961038 9.810057 4.102910 5.626888 39 H 13.959576 12.182850 11.891043 5.843220 3.488421 40 H 12.520681 11.278819 10.552389 4.848626 3.489105 41 H 10.099781 8.806461 8.111244 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124141 43 H 4.151366 2.778092 2.083262 5.080776 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719052 4.143501 2.696361 1.568593 0.000000 16 C 5.114036 5.056299 3.897941 2.589579 1.478078 17 C 5.829822 5.736915 4.983531 3.819726 2.449178 18 C 6.391354 5.868029 5.300522 4.368464 2.816441 19 C 5.870414 4.958935 4.503416 3.885667 2.438437 20 C 4.940309 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622651 6.176566 3.871228 2.616972 2.687317 23 C 8.503033 8.397545 6.064571 4.789232 4.902417 24 C 8.808487 8.382393 6.025020 4.833169 4.740236 25 C 10.210790 9.654778 7.302051 6.185060 5.971851 26 C 11.291936 10.882150 8.500250 7.339171 7.180195 27 C 12.584529 12.072423 9.698294 8.585110 8.353694 28 C 12.902374 12.175169 9.860205 8.844151 8.506486 29 C 11.976985 11.099685 8.855936 7.920911 7.521873 30 C 10.613105 9.796631 7.529131 6.552904 6.196902 31 C 14.298763 13.510446 11.216724 10.236580 9.861779 32 H 1.080594 3.137306 4.464566 4.891814 5.498685 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195157 5.484128 4.174892 2.766664 2.218302 35 H 7.446402 6.914752 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315108 7.001849 5.728342 5.882282 38 H 11.217463 11.003552 8.619504 7.404035 7.348720 39 H 13.432251 13.013713 10.622382 9.482046 9.285727 40 H 12.407169 11.373001 9.224513 8.393385 7.923628 41 H 9.941884 8.980701 6.798087 5.919341 5.502399 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118187 4.180236 4.713451 4.635757 3.879626 23 C 4.785090 5.671957 6.422382 6.699597 6.157466 24 C 4.860967 5.630490 6.082351 6.238040 5.773445 25 C 6.105729 6.701413 6.967910 7.142119 6.826912 26 C 7.152730 7.720168 8.096595 8.395863 8.116422 27 C 8.357607 8.823751 9.067719 9.361432 9.172627 28 C 8.656090 9.037549 9.059715 9.245407 9.128758 29 C 7.821195 8.191558 8.072367 8.128907 8.010032 30 C 6.520087 6.991606 6.968890 7.001919 6.781257 31 C 10.015417 10.325129 10.263981 10.451443 10.404196 32 H 5.661050 6.307453 6.994115 6.625281 5.796123 33 H 5.513206 6.101513 5.983740 4.897229 3.913716 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621228 6.458007 7.295514 7.673831 7.171085 38 H 7.187477 7.815275 8.373108 8.753708 8.424326 39 H 9.204320 9.662477 9.977127 10.338364 10.159138 40 H 8.325583 8.617987 8.322220 8.283425 8.230899 41 H 5.995350 6.456502 6.290960 6.174126 5.936697 42 H 4.305101 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010083 6.458027 8.786667 8.608778 9.785539 34 H 2.951543 3.071603 4.320592 4.694553 6.028796 35 H 4.933433 5.378254 6.852939 6.430169 7.136729 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148381 6.474873 6.207074 7.351745 43 H 3.058583 4.074479 6.036186 6.089150 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925687 13.247121 13.642954 12.775552 11.401221 33 H 11.073781 12.194121 12.174535 11.022713 9.774952 34 H 6.933428 8.210312 8.679298 7.984111 6.664255 35 H 8.200561 9.058987 8.984122 8.029166 7.051667 36 H 6.271352 7.330501 7.305554 6.206347 4.917109 37 H 2.911533 4.247086 5.288978 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740903 9.748214 8.641302 7.375110 43 H 8.489999 9.696143 9.919910 8.982818 7.668616 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069454 5.609524 6.086303 0.000000 35 H 10.102707 8.014933 6.976104 4.187844 0.000000 36 H 8.619640 6.899849 4.881128 3.960581 5.188711 37 H 6.628214 9.737434 9.759315 5.031187 7.670942 38 H 4.579060 11.772582 11.295513 6.808568 8.527480 39 H 2.673689 14.051953 13.176445 8.977423 9.943166 40 H 2.673786 13.254267 11.195612 8.607738 8.223683 41 H 4.593418 10.782254 8.884614 6.286163 6.423771 42 H 11.050825 5.198768 2.576540 4.790044 6.250704 43 H 11.275522 4.796830 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.634683 2.242909 0.000000 39 H 8.334071 4.693354 2.450718 0.000000 40 H 6.514910 6.336639 4.950988 4.298106 0.000000 41 H 4.098365 4.790090 4.290025 4.949539 2.475245 42 H 2.494875 7.476199 8.882783 10.717880 8.887765 43 H 3.195256 6.906441 8.553756 10.580827 9.396943 41 42 43 41 H 0.000000 42 H 6.536505 0.000000 43 H 7.011983 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814659158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000013 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2674 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2018 744. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 -0.000000061 -0.000000494 2 9 0.000000704 0.000001942 -0.000000407 3 9 0.000001183 -0.000000117 0.000000677 4 8 -0.000000388 0.000000083 -0.000000336 5 1 -0.000000372 0.000000063 -0.000000168 6 7 0.000000793 0.000000086 0.000000305 7 7 0.000000344 -0.000000016 0.000000097 8 7 0.000000484 -0.000000490 0.000000362 9 7 -0.000000430 -0.000000204 0.000000028 10 7 -0.000000659 -0.000000809 -0.000000392 11 6 0.000000276 -0.000000013 0.000000314 12 6 0.000000807 -0.000000398 0.000000713 13 6 0.000000209 -0.000000572 0.000000275 14 6 -0.000000025 -0.000000361 0.000000098 15 6 0.000000682 0.000000513 0.000000119 16 6 0.000000328 0.000000938 -0.000000236 17 6 0.000000546 0.000001196 -0.000000257 18 6 0.000001383 0.000001382 0.000000126 19 6 0.000001600 0.000000764 0.000000465 20 6 0.000001098 0.000000312 0.000000389 21 6 0.000000157 -0.000000153 0.000000031 22 6 -0.000000346 -0.000000187 -0.000000017 23 6 -0.000000972 0.000000107 -0.000000601 24 6 -0.000000766 -0.000000124 -0.000000315 25 6 -0.000000690 -0.000000224 -0.000000252 26 6 -0.000001090 -0.000000121 -0.000000649 27 6 -0.000001216 -0.000000324 -0.000000432 28 6 -0.000000716 -0.000000519 -0.000000238 29 6 -0.000000200 -0.000000417 0.000000042 30 6 -0.000000256 -0.000000637 -0.000000016 31 6 -0.000000781 -0.000000261 0.000000412 32 1 0.000000232 0.000000356 -0.000000074 33 1 0.000001217 -0.000000560 0.000000880 34 1 -0.000000100 0.000000874 -0.000000451 35 1 0.000001479 0.000001559 0.000000148 36 1 0.000000348 -0.000000505 0.000000471 37 1 -0.000001502 0.000000138 -0.000000821 38 1 -0.000001550 -0.000000015 -0.000000756 39 1 -0.000001537 -0.000000161 -0.000000654 40 1 0.000000096 -0.000000684 0.000000368 41 1 0.000000114 -0.000000517 0.000000248 42 1 0.000000591 -0.000000840 0.000000647 43 1 -0.000000092 -0.000001023 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000090 Search for a local minimum. Step number 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 28 66 67 69 DE= 0.00D+00 DEPred=-3.84D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00097 0.00238 0.00296 0.00800 Eigenvalues --- 0.01167 0.01318 0.01550 0.01593 0.01745 Eigenvalues --- 0.01851 0.01894 0.01978 0.02030 0.02074 Eigenvalues --- 0.02119 0.02146 0.02163 0.02175 0.02205 Eigenvalues --- 0.02216 0.02234 0.02242 0.02289 0.02394 Eigenvalues --- 0.02441 0.02479 0.02573 0.02602 0.02706 Eigenvalues --- 0.02845 0.03519 0.04127 0.04667 0.05546 Eigenvalues --- 0.05581 0.05859 0.06552 0.06645 0.06784 Eigenvalues --- 0.07575 0.08163 0.09149 0.10058 0.12186 Eigenvalues --- 0.13104 0.13903 0.15428 0.15884 0.15920 Eigenvalues --- 0.15979 0.16003 0.16007 0.16019 0.16074 Eigenvalues --- 0.16386 0.17700 0.19028 0.19751 0.21299 Eigenvalues --- 0.22006 0.22336 0.22908 0.23070 0.23914 Eigenvalues --- 0.23993 0.24252 0.24428 0.24685 0.24988 Eigenvalues --- 0.25173 0.25821 0.26228 0.26667 0.27675 Eigenvalues --- 0.29055 0.29807 0.30813 0.31477 0.32332 Eigenvalues --- 0.33111 0.33805 0.34400 0.34918 0.35037 Eigenvalues --- 0.35283 0.35336 0.35379 0.35417 0.35468 Eigenvalues --- 0.35488 0.35504 0.35637 0.35778 0.36010 Eigenvalues --- 0.36081 0.36131 0.36704 0.41004 0.42226 Eigenvalues --- 0.42756 0.42788 0.44352 0.46071 0.46470 Eigenvalues --- 0.46814 0.47990 0.48306 0.49261 0.49474 Eigenvalues --- 0.50188 0.51219 0.51874 0.52664 0.53696 Eigenvalues --- 0.54313 0.56126 0.56815 0.58843 0.60621 Eigenvalues --- 0.64901 0.66906 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.73204362D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43290 0.56710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 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-0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-3.427506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736397 5.274824 7.320914 2 9 0 -1.123054 7.876848 3.772149 3 9 0 3.835536 9.718886 3.966043 4 8 0 3.139499 5.676839 4.877736 5 1 0 3.375734 5.429606 3.957681 6 7 0 5.315234 7.409267 0.968779 7 7 0 4.492595 6.003533 2.517627 8 7 0 4.995967 7.113660 3.109374 9 7 0 2.017755 7.547251 8.472106 10 7 0 -0.451004 9.375561 15.436283 11 6 0 4.704395 6.230972 1.235736 12 6 0 5.476654 7.937731 2.169069 13 6 0 4.934628 7.259099 4.554440 14 6 0 3.531357 6.986386 5.059806 15 6 0 2.381335 8.044129 4.921562 16 6 0 1.045425 7.519590 4.568124 17 6 0 0.091984 8.346727 4.105608 18 6 0 0.284492 9.777102 4.191907 19 6 0 1.559861 10.217640 4.181961 20 6 0 2.590022 9.395365 4.385775 21 6 0 3.041216 7.614126 6.291963 22 6 0 2.292264 6.927058 7.364079 23 6 0 1.092796 5.481140 8.897044 24 6 0 1.334501 6.743293 9.357975 25 6 0 0.942934 7.293595 10.668787 26 6 0 0.245034 6.523160 11.605717 27 6 0 -0.115594 7.053159 12.831513 28 6 0 0.219766 8.374867 13.142164 29 6 0 0.916613 9.154843 12.215346 30 6 0 1.272106 8.614050 10.991674 31 6 0 -0.151460 8.928567 14.411405 32 1 0 4.408181 5.522841 0.475151 33 1 0 5.924556 8.892970 2.399434 34 1 0 0.838224 6.466257 4.697967 35 1 0 -0.579145 10.397510 4.425284 36 1 0 3.648603 8.419249 6.691404 37 1 0 0.584095 4.666013 9.389172 38 1 0 -0.022870 5.497273 11.381970 39 1 0 -0.656036 6.448206 13.550114 40 1 0 1.176355 10.179131 12.456379 41 1 0 1.811838 9.211848 10.268374 42 1 0 5.280255 8.255129 4.811196 43 1 0 5.595954 6.520697 5.014208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247926 0.000000 3 F 5.950734 5.293232 0.000000 4 O 2.845950 4.922573 4.201642 0.000000 5 H 3.744693 5.124697 4.313863 0.981547 0.000000 6 N 7.596943 7.037689 4.062934 4.797403 4.076058 7 N 5.585626 6.051335 4.041471 2.740021 1.910635 8 N 5.634109 6.201947 2.977866 2.939053 2.486125 9 N 2.562875 5.662412 5.322117 4.204312 5.168032 10 N 9.352004 11.779211 12.249845 11.749688 12.726853 11 C 6.837589 6.565170 4.513871 4.002515 3.133131 12 C 6.900877 6.791886 3.015774 4.232116 3.728765 13 C 4.671125 6.139146 2.757675 2.414654 2.476554 14 C 3.356179 4.910655 2.958952 1.378990 1.913756 15 C 3.720469 3.691866 2.415063 2.486121 2.958654 16 C 3.618601 2.337415 3.603349 2.806553 3.189203 17 C 4.741190 1.344730 3.989546 4.124540 4.394826 18 C 5.671792 2.401738 3.558695 5.043172 5.339603 19 C 5.857954 3.584032 2.339673 4.857801 5.125716 20 C 5.130553 4.058247 1.353567 3.790961 4.065447 21 C 2.869430 4.874386 3.235871 2.400579 3.214484 22 C 1.743768 5.046629 4.660756 2.909081 3.875541 23 C 1.714927 6.075686 7.056620 4.514657 5.441670 24 C 2.543135 6.206929 6.646974 4.946501 5.920775 25 C 3.989144 7.223026 7.692591 6.401177 7.377799 26 C 4.705533 8.066531 9.026017 7.372917 8.336042 27 C 6.079395 9.152351 10.065490 8.703589 9.673169 28 C 6.767377 9.478838 9.953963 9.170876 10.148371 29 C 6.299370 8.779584 8.768652 8.418922 9.386890 30 C 4.984022 7.642107 7.559850 7.035240 8.002687 31 C 8.196883 10.735170 11.208315 10.596933 11.574289 32 H 7.352851 6.856101 5.488264 4.584324 3.633546 33 H 7.406256 7.251597 2.738687 4.923618 4.573786 34 H 3.017628 2.587184 4.483211 2.439542 2.839301 35 H 6.323632 2.660105 4.490082 6.026422 6.367087 36 H 3.733661 5.620050 3.025160 3.327069 4.060254 37 H 2.444614 6.691395 8.094054 5.282510 6.154463 38 H 4.431329 8.048737 9.365110 7.234492 8.165486 39 H 6.775211 9.892811 11.078176 9.497959 10.455022 40 H 7.123122 9.273814 8.908921 9.031079 9.981138 41 H 4.918675 7.252362 6.638661 6.581637 7.521700 42 H 5.266862 6.498083 2.223529 3.351841 3.512730 43 H 4.665755 6.966127 3.798176 2.600940 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630514 6.149523 0.000000 10 N 15.697913 14.237325 13.665225 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200328 14.602173 13 C 3.608930 2.433197 1.453661 4.892779 12.324729 14 C 4.483029 2.890096 2.442430 3.774831 11.368317 15 C 4.963397 3.794781 3.314529 3.603531 10.970607 16 C 5.585582 4.287884 4.230782 4.023340 11.126582 17 C 6.164484 5.232363 5.153832 4.838808 11.390239 18 C 6.426784 5.895012 5.519402 5.128015 11.275557 19 C 5.684568 5.397187 4.753099 5.074051 11.463527 20 C 4.800753 4.314428 3.553020 4.521185 11.461325 21 C 5.792185 4.352715 3.768341 2.409350 9.945695 22 C 7.090185 5.402078 5.044536 1.299122 8.870241 23 C 9.187167 7.247654 7.169169 2.303245 7.766047 24 C 9.309584 7.570414 7.251794 1.377661 6.860226 25 C 10.640514 8.983639 8.579288 2.458656 5.385784 26 C 11.816791 10.045156 9.752327 3.743103 4.826375 27 C 13.051635 11.345192 10.984157 4.878498 3.505835 28 C 13.232063 11.694490 11.183006 5.072195 2.591197 29 C 12.201646 10.805747 10.184610 4.220038 3.506213 30 C 10.874595 9.433760 8.845844 2.835891 4.827376 31 C 14.590997 13.099047 12.550928 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195389 33 H 2.149283 3.226969 2.128905 7.345161 14.520334 34 H 5.902519 4.280470 4.497731 4.099263 11.199892 35 H 7.457930 6.976298 6.602815 5.589690 11.059065 36 H 6.045341 4.895755 4.043623 2.567284 9.705371 37 H 10.040524 8.017697 8.055523 3.346330 7.734263 38 H 11.856881 9.961039 9.810060 4.102910 5.626888 39 H 13.959573 12.182853 11.891048 5.843220 3.488421 40 H 12.520679 11.278823 10.552395 4.848626 3.489105 41 H 10.099779 8.806465 8.111248 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954519 12.124157 43 H 4.151368 2.778089 2.083262 5.080785 12.382875 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070648 3.611869 1.516224 0.000000 15 C 4.719053 4.143494 2.696361 1.568593 0.000000 16 C 5.114040 5.056293 3.897942 2.589579 1.478078 17 C 5.829830 5.736910 4.983532 3.819727 2.449178 18 C 6.391363 5.868024 5.300522 4.368464 2.816441 19 C 5.870421 4.958929 4.503416 3.885667 2.438437 20 C 4.940314 3.920603 3.176359 2.672753 1.468488 21 C 5.499519 4.799410 2.594232 1.467143 1.580616 22 C 6.622650 6.176563 3.871228 2.616972 2.687316 23 C 8.503031 8.397541 6.064571 4.789232 4.902418 24 C 8.808485 8.382391 6.025024 4.833169 4.740231 25 C 10.210788 9.654778 7.302058 6.185061 5.971841 26 C 11.291934 10.882149 8.500258 7.339172 7.180184 27 C 12.584527 12.072424 9.698304 8.585112 8.353682 28 C 12.902372 12.175171 9.860216 8.844152 8.506472 29 C 11.976984 11.099686 8.855946 7.920912 7.521860 30 C 10.613105 9.796632 7.529139 6.552905 6.196891 31 C 14.298762 13.510448 11.216736 10.236582 9.861764 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879852 4.054632 4.431262 34 H 5.195159 5.484122 4.174892 2.766664 2.218302 35 H 7.446411 6.914746 6.345707 5.379090 3.814332 36 H 5.972232 4.901545 2.750713 2.174616 2.208851 37 H 9.268467 9.315104 7.001847 5.728341 5.882284 38 H 11.217460 11.003552 8.619512 7.404036 7.348710 39 H 13.432249 13.013714 10.622392 9.482047 9.285714 40 H 12.407169 11.373002 9.224524 8.393387 7.923614 41 H 9.941883 8.980701 6.798094 5.919341 5.502389 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180729 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663988 2.647629 22 C 3.118184 4.180231 4.713446 4.635755 3.879625 23 C 4.785089 5.671955 6.422379 6.699597 6.157466 24 C 4.860954 5.630471 6.082333 6.238028 5.773438 25 C 6.105708 6.701382 6.967878 7.142097 6.826901 26 C 7.152707 7.720133 8.096559 8.395839 8.116408 27 C 8.357579 8.823709 9.067675 9.361402 9.172610 28 C 8.656061 9.037504 9.059667 9.245373 9.128739 29 C 7.821168 8.191515 8.072321 8.128874 8.010014 30 C 6.520064 6.991571 6.968852 7.001893 6.781243 31 C 10.015385 10.325079 10.263927 10.451405 10.404176 32 H 5.661057 6.307464 6.994128 6.625292 5.796130 33 H 5.513194 6.101500 5.983725 4.897214 3.913703 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477678 4.397857 4.405507 3.727514 2.718330 37 H 5.621230 6.458008 7.295515 7.673834 7.171087 38 H 7.187456 7.815244 8.373077 8.753687 8.424314 39 H 9.204291 9.662433 9.977082 10.338333 10.159121 40 H 8.325555 8.617943 8.322171 8.283390 8.230880 41 H 5.995330 6.456471 6.290926 6.174102 5.936684 42 H 4.305100 5.236831 5.259046 4.253082 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342088 9.051066 9.478479 10.911174 33 H 5.010077 6.458022 8.786662 8.608775 9.785538 34 H 2.951542 3.071599 4.320591 4.694540 6.028776 35 H 4.933430 5.378248 6.852935 6.430146 7.136690 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148382 6.474873 6.207078 7.351753 43 H 3.058583 4.074480 6.036184 6.089157 7.363574 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247117 13.642951 12.775550 11.401219 33 H 11.073780 12.194121 12.174536 11.022713 9.774952 34 H 6.933405 8.210286 8.679271 7.984086 6.664234 35 H 8.200517 9.058933 8.984061 8.029109 7.051620 36 H 6.271356 7.330507 7.305560 6.206353 4.917114 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740914 9.748227 8.641314 7.375120 43 H 8.490014 9.696162 9.919930 8.982837 7.668630 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069425 5.609528 6.086293 0.000000 35 H 10.102639 8.014947 6.976090 4.187844 0.000000 36 H 8.619646 6.899851 4.881125 3.960580 5.188706 37 H 6.628215 9.737431 9.759310 5.031188 7.670943 38 H 4.579060 11.772577 11.295512 6.808547 8.527441 39 H 2.673689 14.051948 13.176446 8.977396 9.943110 40 H 2.673786 13.254266 11.195614 8.607712 8.223621 41 H 4.593418 10.782253 8.884613 6.286145 6.423729 42 H 11.050840 5.198769 2.576541 4.790044 6.250703 43 H 11.275545 4.796828 3.545801 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634687 2.242910 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514916 6.336639 4.950988 4.298106 0.000000 41 H 4.098370 4.790090 4.290025 4.949539 2.475245 42 H 2.494875 7.476198 8.882791 10.717892 8.887778 43 H 3.195256 6.906438 8.553769 10.580847 9.396962 41 42 43 41 H 0.000000 42 H 6.536514 0.000000 43 H 7.011996 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203070 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4820326133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000022 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000096 -0.000000558 2 9 0.000000592 0.000001886 -0.000000492 3 9 0.000001343 -0.000000061 0.000000666 4 8 -0.000000399 0.000000032 -0.000000211 5 1 -0.000000381 0.000000115 -0.000000211 6 7 0.000000929 -0.000000110 0.000000547 7 7 0.000000035 -0.000000081 0.000000019 8 7 0.000000462 -0.000000349 0.000000338 9 7 -0.000000230 -0.000000258 -0.000000027 10 7 -0.000000626 -0.000000668 -0.000000128 11 6 0.000000359 0.000000089 0.000000107 12 6 0.000000923 -0.000000326 0.000000601 13 6 0.000000211 -0.000000607 0.000000405 14 6 0.000000044 -0.000000239 0.000000142 15 6 0.000000425 0.000000267 0.000000254 16 6 0.000000331 0.000000885 -0.000000208 17 6 0.000000827 0.000001340 -0.000000176 18 6 0.000001291 0.000001305 0.000000105 19 6 0.000001429 0.000000741 0.000000407 20 6 0.000001143 0.000000355 0.000000436 21 6 0.000000156 -0.000000216 0.000000065 22 6 -0.000000426 -0.000000146 -0.000000107 23 6 -0.000001176 0.000000050 -0.000000612 24 6 -0.000000724 -0.000000127 -0.000000293 25 6 -0.000000736 -0.000000233 -0.000000239 26 6 -0.000001175 -0.000000135 -0.000000530 27 6 -0.000001159 -0.000000276 -0.000000477 28 6 -0.000000687 -0.000000464 -0.000000175 29 6 -0.000000233 -0.000000534 0.000000093 30 6 -0.000000266 -0.000000476 0.000000042 31 6 -0.000000732 -0.000000499 -0.000000018 32 1 0.000000237 0.000000355 -0.000000038 33 1 0.000001240 -0.000000628 0.000000864 34 1 -0.000000076 0.000000966 -0.000000430 35 1 0.000001504 0.000001560 0.000000091 36 1 0.000000386 -0.000000544 0.000000411 37 1 -0.000001546 0.000000137 -0.000000820 38 1 -0.000001549 -0.000000010 -0.000000766 39 1 -0.000001515 -0.000000178 -0.000000668 40 1 0.000000133 -0.000000694 0.000000359 41 1 0.000000094 -0.000000516 0.000000257 42 1 0.000000607 -0.000000806 0.000000641 43 1 -0.000000097 -0.000000997 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000652 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 0.000000036 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 66 67 70 DE= -2.86D-11 DEPred=-3.43D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.00122 0.00249 0.00299 0.00731 Eigenvalues --- 0.01120 0.01309 0.01551 0.01602 0.01806 Eigenvalues --- 0.01852 0.01901 0.01968 0.02045 0.02053 Eigenvalues --- 0.02120 0.02150 0.02170 0.02184 0.02214 Eigenvalues --- 0.02218 0.02234 0.02240 0.02305 0.02356 Eigenvalues --- 0.02449 0.02509 0.02570 0.02618 0.02822 Eigenvalues --- 0.02896 0.03517 0.03657 0.04854 0.05500 Eigenvalues --- 0.05598 0.05848 0.06480 0.06632 0.06928 Eigenvalues --- 0.07533 0.08197 0.09138 0.10093 0.12258 Eigenvalues --- 0.13072 0.13749 0.15360 0.15889 0.15916 Eigenvalues --- 0.15982 0.16003 0.16007 0.16022 0.16085 Eigenvalues --- 0.16392 0.17635 0.19219 0.19787 0.21280 Eigenvalues --- 0.21977 0.22276 0.22893 0.22967 0.23947 Eigenvalues --- 0.24034 0.24226 0.24402 0.24717 0.24985 Eigenvalues --- 0.25107 0.25769 0.26110 0.26480 0.27471 Eigenvalues --- 0.29063 0.29775 0.30541 0.31520 0.32140 Eigenvalues --- 0.33091 0.33535 0.34388 0.34939 0.35017 Eigenvalues --- 0.35276 0.35339 0.35345 0.35423 0.35458 Eigenvalues --- 0.35485 0.35494 0.35623 0.35763 0.36011 Eigenvalues --- 0.36028 0.36107 0.36540 0.41059 0.42478 Eigenvalues --- 0.42742 0.42769 0.44020 0.46038 0.46158 Eigenvalues --- 0.46840 0.47797 0.48084 0.48622 0.49627 Eigenvalues --- 0.50202 0.50897 0.51822 0.52583 0.53509 Eigenvalues --- 0.54324 0.56022 0.56819 0.58874 0.60382 Eigenvalues --- 0.64918 0.66240 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.65465312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.59157584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 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0.00000 0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D100 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000038 0.000004 NO Predicted change in Energy=-9.563698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736348 5.274844 7.320899 2 9 0 -1.123054 7.876808 3.772086 3 9 0 3.835515 9.718892 3.966037 4 8 0 3.139501 5.676844 4.877745 5 1 0 3.375744 5.429608 3.957692 6 7 0 5.315271 7.409266 0.968801 7 7 0 4.492613 6.003539 2.517644 8 7 0 4.995976 7.113670 3.109393 9 7 0 2.017738 7.547260 8.472105 10 7 0 -0.450927 9.375536 15.436325 11 6 0 4.704430 6.230973 1.235755 12 6 0 5.476675 7.937737 2.169090 13 6 0 4.934621 7.259116 4.554458 14 6 0 3.531347 6.986395 5.059810 15 6 0 2.381316 8.044128 4.921548 16 6 0 1.045416 7.519575 4.568094 17 6 0 0.091974 8.346700 4.105559 18 6 0 0.284468 9.777077 4.191852 19 6 0 1.559833 10.217627 4.181921 20 6 0 2.589999 9.395363 4.385755 21 6 0 3.041188 7.614140 6.291958 22 6 0 2.292234 6.927071 7.364072 23 6 0 1.092757 5.481157 8.897033 24 6 0 1.334479 6.743303 9.357972 25 6 0 0.942929 7.293600 10.668792 26 6 0 0.245008 6.523173 11.605712 27 6 0 -0.115600 7.053165 12.831518 28 6 0 0.219802 8.374858 13.142187 29 6 0 0.916669 9.154827 12.215378 30 6 0 1.272142 8.614040 10.991697 31 6 0 -0.151402 8.928550 14.411438 32 1 0 4.408227 5.522837 0.475170 33 1 0 5.924574 8.892977 2.399456 34 1 0 0.838223 6.466241 4.697941 35 1 0 -0.579178 10.397479 4.425212 36 1 0 3.648564 8.419269 6.691400 37 1 0 0.584051 4.666032 9.389159 38 1 0 -0.022929 5.497297 11.381951 39 1 0 -0.656058 6.448218 13.550111 40 1 0 1.176443 10.179103 12.456424 41 1 0 1.811890 9.211832 10.268403 42 1 0 5.280237 8.255150 4.811212 43 1 0 5.595947 6.520721 5.014236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247902 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845953 4.922571 4.201643 0.000000 5 H 3.744694 5.124687 4.313864 0.981546 0.000000 6 N 7.596947 7.037687 4.062939 4.797406 4.076063 7 N 5.585629 6.051321 4.041468 2.740021 1.910637 8 N 5.634114 6.201942 2.977867 2.939054 2.486128 9 N 2.562875 5.662451 5.322119 4.204311 5.168032 10 N 9.352004 11.779321 12.249857 11.749685 12.726852 11 C 6.837592 6.565159 4.513871 4.002518 3.133134 12 C 6.900883 6.791888 3.015782 4.232119 3.728769 13 C 4.671133 6.139143 2.757676 2.414654 2.476555 14 C 3.356181 4.910654 2.958953 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958652 16 C 3.618583 2.337415 3.603349 2.806552 3.189198 17 C 4.741168 1.344730 3.989546 4.124539 4.394819 18 C 5.671772 2.401738 3.558695 5.043171 5.339598 19 C 5.857939 3.584032 2.339673 4.857800 5.125713 20 C 5.130543 4.058246 1.353567 3.790961 4.065445 21 C 2.869431 4.874389 3.235869 2.400579 3.214483 22 C 1.743768 5.046639 4.660754 2.909081 3.875540 23 C 1.714927 6.075694 7.056618 4.514658 5.441671 24 C 2.543135 6.206966 6.646975 4.946501 5.920775 25 C 3.989144 7.223086 7.692595 6.401176 7.377798 26 C 4.705533 8.066575 9.026018 7.372917 8.336042 27 C 6.079396 9.152413 10.065494 8.703588 9.673169 28 C 6.767377 9.478930 9.953972 9.170874 10.148370 29 C 6.299370 8.779691 8.768664 8.418919 9.386888 30 C 4.984022 7.642202 7.559860 7.035237 8.002685 31 C 8.196884 10.735273 11.208325 10.596930 11.574288 32 H 7.352853 6.856085 5.488263 4.584327 3.633549 33 H 7.406262 7.251605 2.738700 4.923622 4.573790 34 H 3.017610 2.587183 4.483211 2.439541 2.839294 35 H 6.323611 2.660105 4.490082 6.026421 6.367081 36 H 3.733665 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691398 8.094052 5.282511 6.154464 38 H 4.431330 8.048751 9.365108 7.234494 8.165487 39 H 6.775212 9.892863 11.078178 9.497959 10.455022 40 H 7.123122 9.273941 8.908936 9.031075 9.981136 41 H 4.918675 7.252470 6.638674 6.581632 7.521697 42 H 5.266869 6.498082 2.223530 3.351841 3.512731 43 H 4.665770 6.966124 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630511 6.149519 0.000000 10 N 15.697914 14.237319 13.665213 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200327 14.602166 13 C 3.608930 2.433198 1.453661 4.892769 12.324707 14 C 4.483031 2.890094 2.442430 3.774829 11.368314 15 C 4.963401 3.794777 3.314530 3.603543 10.970633 16 C 5.585584 4.287876 4.230780 4.023366 11.126638 17 C 6.164484 5.232351 5.153828 4.838842 11.390325 18 C 6.426785 5.895002 5.519399 5.128048 11.275647 19 C 5.684570 5.397179 4.753098 5.074073 11.463590 20 C 4.800756 4.314422 3.553019 4.521197 11.461358 21 C 5.792187 4.352713 3.768340 2.409349 9.945694 22 C 7.090188 5.402078 5.044535 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579282 2.458656 5.385783 26 C 11.816794 10.045155 9.752324 3.743103 4.826375 27 C 13.051637 11.345189 10.984151 4.878498 3.505834 28 C 13.232064 11.694485 11.182996 5.072195 2.591197 29 C 12.201647 10.805740 10.184598 4.220037 3.506213 30 C 10.874595 9.433754 8.845833 2.835891 4.827376 31 C 14.590998 13.099041 12.550916 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345160 14.520324 34 H 5.902520 4.280462 4.497729 4.099289 11.199946 35 H 7.457931 6.976287 6.602812 5.589728 11.059178 36 H 6.045342 4.895754 4.043623 2.567276 9.705359 37 H 10.040529 8.017699 8.055525 3.346329 7.734263 38 H 11.856884 9.961041 9.810061 4.102910 5.626887 39 H 13.959576 12.182852 11.891044 5.843220 3.488420 40 H 12.520678 11.278815 10.552379 4.848626 3.489106 41 H 10.099779 8.806457 8.111234 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954508 12.124130 43 H 4.151366 2.778091 2.083262 5.080770 12.382834 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719052 4.143500 2.696361 1.568594 0.000000 16 C 5.114036 5.056297 3.897941 2.589579 1.478079 17 C 5.829822 5.736913 4.983530 3.819726 2.449179 18 C 6.391356 5.868028 5.300522 4.368464 2.816441 19 C 5.870416 4.958935 4.503417 3.885668 2.438438 20 C 4.940311 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025017 4.833168 4.740239 25 C 10.210790 9.654776 7.302046 6.185059 5.971856 26 C 11.291936 10.882149 8.500251 7.339171 7.180193 27 C 12.584530 12.072422 9.698292 8.585110 8.353695 28 C 12.902374 12.175165 9.860197 8.844149 8.506494 29 C 11.976985 11.099678 8.855922 7.920908 7.521888 30 C 10.613105 9.796626 7.529118 6.552901 6.196916 31 C 14.298763 13.510441 11.216715 10.236578 9.861788 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195155 5.484125 4.174891 2.766663 2.218302 35 H 7.446403 6.914751 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750713 2.174616 2.208851 37 H 9.268471 9.315107 7.001848 5.728342 5.882282 38 H 11.217463 11.003554 8.619511 7.404036 7.348711 39 H 13.432251 13.013713 10.622383 9.482046 9.285724 40 H 12.407168 11.372993 9.224495 8.393382 7.923648 41 H 9.941883 8.980693 6.798068 5.919336 5.502421 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743641 4.085125 3.663989 2.647629 22 C 3.118190 4.180239 4.713454 4.635759 3.879627 23 C 4.785092 5.671960 6.422383 6.699597 6.157465 24 C 4.860975 5.630500 6.082360 6.238045 5.773447 25 C 6.105741 6.701430 6.967925 7.142129 6.826917 26 C 7.152729 7.720166 8.096590 8.395858 8.116418 27 C 8.357611 8.823756 9.067722 9.361433 9.172626 28 C 8.656109 9.037576 9.059741 9.245424 9.128766 29 C 7.821225 8.191602 8.072412 8.128938 8.010049 30 C 6.520117 6.991649 6.968934 7.001950 6.781274 31 C 10.015438 10.325159 10.264011 10.451462 10.404206 32 H 5.661051 6.307453 6.994117 6.625284 5.796126 33 H 5.513203 6.101510 5.983737 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405511 3.727516 2.718330 37 H 5.621230 6.458009 7.295515 7.673831 7.171085 38 H 7.187462 7.815253 8.373084 8.753690 8.424314 39 H 9.204317 9.662471 9.977119 10.338356 10.159133 40 H 8.325623 8.618046 8.322283 8.283470 8.230923 41 H 5.995393 6.456563 6.291025 6.174174 5.936724 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342090 9.051070 9.478483 10.911179 33 H 5.010081 6.458025 8.786665 8.608775 9.785535 34 H 2.951545 3.071607 4.320597 4.694563 6.028810 35 H 4.933434 5.378256 6.852939 6.430179 7.136747 36 H 1.084755 2.125741 4.475430 3.908255 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207070 7.351739 43 H 3.058583 4.074478 6.036185 6.089145 7.363553 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247122 13.642956 12.775555 11.401224 33 H 11.073779 12.194118 12.174528 11.022703 9.774944 34 H 6.933429 8.210318 8.679318 7.984141 6.664284 35 H 8.200555 9.058991 8.984154 8.029223 7.051720 36 H 6.271351 7.330499 7.305549 6.206338 4.917100 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740900 9.748204 8.641286 7.375095 43 H 8.490000 9.696141 9.919897 8.982795 7.668593 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461294 4.166536 0.000000 34 H 10.069476 5.609522 6.086300 0.000000 35 H 10.102744 8.014935 6.976102 4.187844 0.000000 36 H 8.619634 6.899850 4.881127 3.960583 5.188711 37 H 6.628215 9.737435 9.759313 5.031191 7.670942 38 H 4.579060 11.772582 11.295514 6.808555 8.527450 39 H 2.673688 14.051954 13.176444 8.977422 9.943156 40 H 2.673786 13.254271 11.195600 8.607775 8.223762 41 H 4.593419 10.782257 8.884603 6.286203 6.423849 42 H 11.050814 5.198769 2.576540 4.790043 6.250705 43 H 11.275507 4.796830 3.545796 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634686 2.242910 0.000000 39 H 8.334071 4.693355 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882789 10.717881 8.887744 43 H 3.195256 6.906441 8.553769 10.580831 9.396911 41 42 43 41 H 0.000000 42 H 6.536483 0.000000 43 H 7.011950 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4810329371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000009 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 907 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2716 1263. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000895 -0.000000041 -0.000000450 2 9 0.000000696 0.000001947 -0.000000412 3 9 0.000001000 -0.000000283 0.000000772 4 8 -0.000000501 -0.000000052 -0.000000198 5 1 -0.000000360 0.000000099 -0.000000259 6 7 0.000000846 0.000000000 0.000000209 7 7 0.000000178 0.000000131 0.000000240 8 7 0.000000395 -0.000000575 0.000000175 9 7 -0.000000432 -0.000000177 0.000000056 10 7 -0.000000808 -0.000000413 0.000000194 11 6 0.000000363 0.000000093 0.000000302 12 6 0.000000825 -0.000000453 0.000000921 13 6 0.000000333 -0.000000646 0.000000233 14 6 0.000000156 -0.000000067 0.000000018 15 6 0.000000650 0.000000547 -0.000000043 16 6 0.000000392 0.000000810 -0.000000178 17 6 0.000000449 0.000001391 -0.000000256 18 6 0.000001256 0.000001211 0.000000109 19 6 0.000001762 0.000000671 0.000000495 20 6 0.000001329 0.000000501 0.000000285 21 6 0.000000151 -0.000000273 0.000000263 22 6 -0.000000417 -0.000000124 -0.000000063 23 6 -0.000001170 0.000000059 -0.000000540 24 6 -0.000000649 -0.000000214 -0.000000402 25 6 -0.000000703 -0.000000280 -0.000000277 26 6 -0.000001174 -0.000000212 -0.000000410 27 6 -0.000001116 -0.000000194 -0.000000451 28 6 -0.000000713 -0.000000333 -0.000000123 29 6 -0.000000363 -0.000000602 0.000000138 30 6 -0.000000256 -0.000000328 0.000000092 31 6 -0.000000535 -0.000000891 -0.000000567 32 1 0.000000206 0.000000374 -0.000000075 33 1 0.000001269 -0.000000563 0.000000812 34 1 -0.000000098 0.000000872 -0.000000417 35 1 0.000001459 0.000001599 0.000000156 36 1 0.000000405 -0.000000569 0.000000370 37 1 -0.000001525 0.000000163 -0.000000853 38 1 -0.000001479 -0.000000016 -0.000000730 39 1 -0.000001479 -0.000000206 -0.000000685 40 1 0.000000068 -0.000000677 0.000000292 41 1 0.000000059 -0.000000507 0.000000253 42 1 0.000000593 -0.000000832 0.000000628 43 1 -0.000000164 -0.000000937 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000655 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 0.000000117 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 67 71 DE= -1.41D-11 DEPred=-9.56D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00099 0.00210 0.00360 0.00494 Eigenvalues --- 0.01073 0.01268 0.01545 0.01621 0.01778 Eigenvalues --- 0.01817 0.01851 0.01934 0.01956 0.02045 Eigenvalues --- 0.02117 0.02137 0.02169 0.02180 0.02211 Eigenvalues --- 0.02217 0.02234 0.02252 0.02305 0.02345 Eigenvalues --- 0.02467 0.02496 0.02566 0.02597 0.02750 Eigenvalues --- 0.02921 0.03543 0.03636 0.04550 0.05442 Eigenvalues --- 0.05594 0.05773 0.06438 0.06612 0.07024 Eigenvalues --- 0.07464 0.07666 0.09031 0.10067 0.11993 Eigenvalues --- 0.12807 0.13481 0.14897 0.15885 0.15902 Eigenvalues --- 0.15941 0.16002 0.16007 0.16019 0.16089 Eigenvalues --- 0.16312 0.17636 0.19198 0.19679 0.21276 Eigenvalues --- 0.21939 0.22219 0.22807 0.22965 0.23697 Eigenvalues --- 0.23986 0.24220 0.24310 0.24776 0.24980 Eigenvalues --- 0.25127 0.25599 0.26077 0.26212 0.27442 Eigenvalues --- 0.28700 0.29694 0.30425 0.31542 0.32508 Eigenvalues --- 0.33066 0.33461 0.34251 0.34941 0.35012 Eigenvalues --- 0.35165 0.35324 0.35341 0.35379 0.35454 Eigenvalues --- 0.35483 0.35493 0.35610 0.35739 0.36014 Eigenvalues --- 0.36047 0.36086 0.36620 0.40817 0.41447 Eigenvalues --- 0.42575 0.42757 0.44151 0.46036 0.46230 Eigenvalues --- 0.46798 0.47542 0.47951 0.48688 0.49412 Eigenvalues --- 0.50090 0.50917 0.51773 0.52627 0.53667 Eigenvalues --- 0.54355 0.56148 0.56773 0.58878 0.60024 Eigenvalues --- 0.64844 0.66052 1.18045 Eigenvalue 1 is 7.76D-05 Eigenvector: D87 D88 D85 D86 D21 1 0.44255 0.43726 0.43558 0.43029 -0.14015 D20 D22 D24 D23 D25 1 -0.13607 -0.13109 -0.12605 -0.12197 -0.11699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.11822473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.02119 0.76001 0.21880 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 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D91 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D92 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000029 0.000004 NO Predicted change in Energy=-6.431018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274830 7.320909 2 9 0 -1.123054 7.876842 3.772130 3 9 0 3.835532 9.718888 3.966041 4 8 0 3.139498 5.676841 4.877737 5 1 0 3.375736 5.429606 3.957683 6 7 0 5.315244 7.409266 0.968786 7 7 0 4.492602 6.003532 2.517632 8 7 0 4.995970 7.113661 3.109380 9 7 0 2.017748 7.547253 8.472105 10 7 0 -0.450979 9.375552 15.436297 11 6 0 4.704407 6.230970 1.235742 12 6 0 5.476659 7.937732 2.169076 13 6 0 4.934626 7.259102 4.554446 14 6 0 3.531353 6.986388 5.059807 15 6 0 2.381330 8.044130 4.921559 16 6 0 1.045422 7.519589 4.568115 17 6 0 0.091982 8.346723 4.105593 18 6 0 0.284487 9.777098 4.191891 19 6 0 1.559856 10.217638 4.181949 20 6 0 2.590018 9.395365 4.385770 21 6 0 3.041208 7.614129 6.291962 22 6 0 2.292254 6.927061 7.364076 23 6 0 1.092783 5.481145 8.897040 24 6 0 1.334493 6.743296 9.357973 25 6 0 0.942931 7.293597 10.668788 26 6 0 0.245033 6.523161 11.605718 27 6 0 -0.115589 7.053158 12.831518 28 6 0 0.219777 8.374864 13.142171 29 6 0 0.916622 9.154840 12.215352 30 6 0 1.272109 8.614050 10.991677 31 6 0 -0.151442 8.928561 14.411415 32 1 0 4.408198 5.522837 0.475157 33 1 0 5.924558 8.892972 2.399440 34 1 0 0.838223 6.466256 4.697960 35 1 0 -0.579151 10.397506 4.425263 36 1 0 3.648593 8.419253 6.691403 37 1 0 0.584079 4.666019 9.389167 38 1 0 -0.022875 5.497275 11.381970 39 1 0 -0.656030 6.448204 13.550119 40 1 0 1.176368 10.179126 12.456386 41 1 0 1.811840 9.211847 10.268376 42 1 0 5.280250 8.255133 4.811201 43 1 0 5.595951 6.520702 5.014217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845951 4.922572 4.201642 0.000000 5 H 3.744694 5.124695 4.313863 0.981546 0.000000 6 N 7.596943 7.037688 4.062935 4.797403 4.076058 7 N 5.585627 6.051334 4.041472 2.740021 1.910635 8 N 5.634110 6.201946 2.977867 2.939053 2.486125 9 N 2.562875 5.662423 5.322118 4.204312 5.168033 10 N 9.352004 11.779244 12.249849 11.749688 12.726854 11 C 6.837590 6.565170 4.513873 4.002515 3.133131 12 C 6.900878 6.791885 3.015775 4.232115 3.728765 13 C 4.671127 6.139145 2.757675 2.414654 2.476553 14 C 3.356179 4.910654 2.958953 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958655 16 C 3.618597 2.337415 3.603349 2.806553 3.189204 17 C 4.741185 1.344730 3.989546 4.124540 4.394825 18 C 5.671787 2.401738 3.558696 5.043171 5.339603 19 C 5.857950 3.584032 2.339673 4.857800 5.125716 20 C 5.130551 4.058247 1.353568 3.790961 4.065447 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046631 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514657 5.441670 24 C 2.543135 6.206940 6.646975 4.946502 5.920776 25 C 3.989145 7.223044 7.692593 6.401177 7.377800 26 C 4.705533 8.066549 9.026019 7.372917 8.336043 27 C 6.079396 9.152374 10.065493 8.703589 9.673170 28 C 6.767377 9.478866 9.953966 9.170876 10.148372 29 C 6.299370 8.779611 8.768655 8.418922 9.386890 30 C 4.984022 7.642129 7.559852 7.035240 8.002687 31 C 8.196884 10.735201 11.208319 10.596932 11.574290 32 H 7.352852 6.856101 5.488266 4.584325 3.633546 33 H 7.406256 7.251594 2.738686 4.923618 4.573785 34 H 3.017623 2.587183 4.483211 2.439541 2.839300 35 H 6.323628 2.660105 4.490082 6.026422 6.367087 36 H 3.733662 5.620052 3.025160 3.327069 4.060254 37 H 2.444614 6.691396 8.094054 5.282511 6.154464 38 H 4.431329 8.048751 9.365112 7.234493 8.165487 39 H 6.775211 9.892835 11.078178 9.497959 10.455023 40 H 7.123122 9.273843 8.908924 9.031078 9.981138 41 H 4.918675 7.252383 6.638663 6.581636 7.521700 42 H 5.266863 6.498082 2.223529 3.351841 3.512729 43 H 4.665759 6.966126 3.798176 2.600940 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630514 6.149522 0.000000 10 N 15.697913 14.237324 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200327 14.602170 13 C 3.608930 2.433197 1.453661 4.892776 12.324722 14 C 4.483029 2.890096 2.442430 3.774831 11.368316 15 C 4.963398 3.794783 3.314530 3.603534 10.970614 16 C 5.585582 4.287885 4.230782 4.023347 11.126598 17 C 6.164484 5.232363 5.153832 4.838817 11.390265 18 C 6.426784 5.895013 5.519402 5.128024 11.275584 19 C 5.684568 5.397188 4.753099 5.074057 11.463546 20 C 4.800753 4.314429 3.553020 4.521188 11.461335 21 C 5.792186 4.352716 3.768341 2.409349 9.945694 22 C 7.090186 5.402079 5.044536 1.299122 8.870241 23 C 9.187167 7.247655 7.169169 2.303245 7.766047 24 C 9.309584 7.570414 7.251793 1.377661 6.860226 25 C 10.640514 8.983639 8.579286 2.458656 5.385784 26 C 11.816791 10.045156 9.752326 3.743103 4.826375 27 C 13.051635 11.345192 10.984155 4.878498 3.505835 28 C 13.232063 11.694489 11.183003 5.072195 2.591197 29 C 12.201646 10.805746 10.184607 4.220038 3.506213 30 C 10.874594 9.433759 8.845842 2.835891 4.827376 31 C 14.590997 13.099046 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195392 33 H 2.149284 3.226969 2.128905 7.345159 14.520329 34 H 5.902519 4.280471 4.497731 4.099269 11.199908 35 H 7.457930 6.976299 6.602815 5.589700 11.059099 36 H 6.045341 4.895756 4.043623 2.567282 9.705367 37 H 10.040525 8.017698 8.055523 3.346329 7.734263 38 H 11.856881 9.961040 9.810059 4.102910 5.626888 39 H 13.959574 12.182853 11.891045 5.843220 3.488421 40 H 12.520679 11.278822 10.552391 4.848626 3.489105 41 H 10.099779 8.806464 8.111245 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954516 12.124149 43 H 4.151367 2.778088 2.083262 5.080781 12.382862 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719055 4.143495 2.696361 1.568594 0.000000 16 C 5.114041 5.056293 3.897941 2.589579 1.478078 17 C 5.829830 5.736908 4.983531 3.819726 2.449178 18 C 6.391364 5.868023 5.300522 4.368464 2.816441 19 C 5.870422 4.958929 4.503416 3.885667 2.438437 20 C 4.940315 3.920603 3.176360 2.672753 1.468488 21 C 5.499520 4.799409 2.594232 1.467143 1.580615 22 C 6.622651 6.176562 3.871228 2.616972 2.687316 23 C 8.503032 8.397541 6.064570 4.789232 4.902417 24 C 8.808486 8.382390 6.025022 4.833169 4.740233 25 C 10.210789 9.654776 7.302054 6.185060 5.971845 26 C 11.291935 10.882148 8.500255 7.339171 7.180188 27 C 12.584529 12.072422 9.698299 8.585111 8.353687 28 C 12.902373 12.175168 9.860211 8.844152 8.506478 29 C 11.976985 11.099683 8.855940 7.920911 7.521866 30 C 10.613105 9.796629 7.529134 6.552904 6.196896 31 C 14.298763 13.510445 11.216729 10.236581 9.861771 32 H 1.080594 3.137306 4.464565 4.891815 5.498691 33 H 3.151066 1.079891 2.879851 4.054632 4.431261 34 H 5.195160 5.484121 4.174892 2.766663 2.218302 35 H 7.446412 6.914745 6.345707 5.379091 3.814333 36 H 5.972232 4.901544 2.750712 2.174616 2.208851 37 H 9.268468 9.315104 7.001847 5.728341 5.882284 38 H 11.217461 11.003551 8.619509 7.404036 7.348713 39 H 13.432250 13.013712 10.622388 9.482047 9.285719 40 H 12.407169 11.372999 9.224517 8.393386 7.923621 41 H 9.941884 8.980698 6.798089 5.919340 5.502394 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893027 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663989 2.647629 22 C 3.118185 4.180233 4.713449 4.635756 3.879626 23 C 4.785090 5.671957 6.422381 6.699597 6.157466 24 C 4.860960 5.630480 6.082341 6.238033 5.773441 25 C 6.105717 6.701396 6.967892 7.142107 6.826906 26 C 7.152716 7.720147 8.096573 8.395848 8.116413 27 C 8.357591 8.823727 9.067693 9.361415 9.172617 28 C 8.656074 9.037525 9.059689 9.245388 9.128747 29 C 7.821181 8.191537 8.072343 8.128890 8.010023 30 C 6.520075 6.991589 6.968872 7.001906 6.781250 31 C 10.015400 10.325103 10.263953 10.451422 10.404185 32 H 5.661059 6.307466 6.994129 6.625294 5.796133 33 H 5.513193 6.101498 5.983724 4.897213 3.913702 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405510 3.727515 2.718331 37 H 5.621231 6.458009 7.295516 7.673834 7.171087 38 H 7.187463 7.815254 8.373087 8.753694 8.424318 39 H 9.204303 9.662451 9.977100 10.338345 10.159127 40 H 8.325570 8.617966 8.322197 8.283408 8.230889 41 H 5.995341 6.456489 6.290945 6.174116 5.936691 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342090 9.051068 9.478481 10.911177 33 H 5.010076 6.458022 8.786661 8.608773 9.785536 34 H 2.951542 3.071600 4.320592 4.694546 6.028785 35 H 4.933432 5.378250 6.852938 6.430156 7.136707 36 H 1.084755 2.125742 4.475430 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207076 7.351749 43 H 3.058583 4.074479 6.036184 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642954 12.775553 11.401222 33 H 11.073778 12.194118 12.174532 11.022709 9.774948 34 H 6.933415 8.210297 8.679284 7.984098 6.664245 35 H 8.200534 9.058955 8.984089 8.029137 7.051643 36 H 6.271354 7.330504 7.305557 6.206349 4.917111 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632416 9.740909 9.748220 8.641306 7.375114 43 H 8.490007 9.696153 9.919920 8.982826 7.668621 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069439 5.609530 6.086292 0.000000 35 H 10.102671 8.014948 6.976088 4.187844 0.000000 36 H 8.619643 6.899851 4.881124 3.960581 5.188709 37 H 6.628215 9.737433 9.759309 5.031189 7.670944 38 H 4.579060 11.772580 11.295510 6.808554 8.527454 39 H 2.673689 14.051951 13.176443 8.977407 9.943132 40 H 2.673786 13.254268 11.195609 8.607726 8.223654 41 H 4.593419 10.782255 8.884609 6.286155 6.423753 42 H 11.050832 5.198769 2.576540 4.790043 6.250703 43 H 11.275533 4.796827 3.545801 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334074 4.693354 2.450718 0.000000 40 H 6.514912 6.336639 4.950988 4.298106 0.000000 41 H 4.098366 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882788 10.717887 8.887770 43 H 3.195255 6.906438 8.553765 10.580838 9.396950 41 42 43 41 H 0.000000 42 H 6.536508 0.000000 43 H 7.011986 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816978570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2490 820. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000968 0.000000153 -0.000000515 2 9 0.000000560 0.000001884 -0.000000504 3 9 0.000001388 -0.000000067 0.000000659 4 8 -0.000000440 0.000000012 -0.000000159 5 1 -0.000000374 0.000000107 -0.000000243 6 7 0.000000914 -0.000000137 0.000000521 7 7 0.000000053 -0.000000069 0.000000038 8 7 0.000000435 -0.000000333 0.000000361 9 7 -0.000000232 -0.000000260 -0.000000054 10 7 -0.000000701 -0.000000558 0.000000099 11 6 0.000000380 0.000000099 0.000000068 12 6 0.000000914 -0.000000344 0.000000616 13 6 0.000000266 -0.000000631 0.000000420 14 6 0.000000081 -0.000000126 0.000000130 15 6 0.000000408 0.000000213 0.000000083 16 6 0.000000385 0.000000879 -0.000000187 17 6 0.000000857 0.000001437 -0.000000144 18 6 0.000001262 0.000001211 0.000000115 19 6 0.000001409 0.000000830 0.000000386 20 6 0.000001106 0.000000271 0.000000502 21 6 0.000000108 -0.000000242 0.000000157 22 6 -0.000000327 -0.000000118 -0.000000146 23 6 -0.000001200 -0.000000011 -0.000000545 24 6 -0.000000725 -0.000000159 -0.000000316 25 6 -0.000000730 -0.000000272 -0.000000258 26 6 -0.000001232 -0.000000172 -0.000000464 27 6 -0.000001152 -0.000000197 -0.000000479 28 6 -0.000000693 -0.000000402 -0.000000103 29 6 -0.000000266 -0.000000615 0.000000161 30 6 -0.000000232 -0.000000367 0.000000102 31 6 -0.000000612 -0.000000690 -0.000000438 32 1 0.000000226 0.000000370 -0.000000033 33 1 0.000001246 -0.000000617 0.000000851 34 1 -0.000000079 0.000000988 -0.000000429 35 1 0.000001518 0.000001556 0.000000089 36 1 0.000000370 -0.000000557 0.000000378 37 1 -0.000001558 0.000000133 -0.000000819 38 1 -0.000001568 -0.000000004 -0.000000775 39 1 -0.000001533 -0.000000185 -0.000000701 40 1 0.000000150 -0.000000704 0.000000338 41 1 0.000000107 -0.000000520 0.000000268 42 1 0.000000611 -0.000000822 0.000000630 43 1 -0.000000131 -0.000000967 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000654 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 0.000000040 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 66 67 72 DE= 4.32D-11 DEPred=-6.43D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00019 0.00094 0.00234 0.00317 0.00567 Eigenvalues --- 0.01123 0.01244 0.01535 0.01593 0.01690 Eigenvalues --- 0.01832 0.01854 0.01868 0.01977 0.02042 Eigenvalues --- 0.02118 0.02139 0.02161 0.02175 0.02198 Eigenvalues --- 0.02216 0.02234 0.02245 0.02266 0.02337 Eigenvalues --- 0.02387 0.02475 0.02521 0.02575 0.02606 Eigenvalues --- 0.02779 0.03060 0.03611 0.05076 0.05442 Eigenvalues --- 0.05539 0.05767 0.06452 0.06628 0.06964 Eigenvalues --- 0.07511 0.08018 0.09107 0.10105 0.12163 Eigenvalues --- 0.13074 0.13402 0.15375 0.15886 0.15921 Eigenvalues --- 0.15949 0.16000 0.16008 0.16023 0.16101 Eigenvalues --- 0.16396 0.17665 0.19413 0.19671 0.20939 Eigenvalues --- 0.21608 0.22034 0.22886 0.23053 0.23914 Eigenvalues --- 0.24028 0.24108 0.24337 0.24591 0.24916 Eigenvalues --- 0.25002 0.25229 0.25760 0.26193 0.27356 Eigenvalues --- 0.28953 0.29768 0.30251 0.31436 0.32398 Eigenvalues --- 0.33043 0.33270 0.34382 0.34921 0.35020 Eigenvalues --- 0.35150 0.35328 0.35337 0.35412 0.35453 Eigenvalues --- 0.35477 0.35490 0.35614 0.35753 0.35918 Eigenvalues --- 0.36015 0.36102 0.36751 0.40860 0.41165 Eigenvalues --- 0.42753 0.42931 0.43483 0.46012 0.46151 Eigenvalues --- 0.46870 0.47225 0.48009 0.48848 0.49694 Eigenvalues --- 0.49876 0.50656 0.51768 0.52500 0.53534 Eigenvalues --- 0.54365 0.56117 0.56766 0.58882 0.60266 Eigenvalues --- 0.64822 0.66041 1.28678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.16105892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.53452 0.19386 0.27162 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 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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-0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.898127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274831 7.320909 2 9 0 -1.123054 7.876835 3.772124 3 9 0 3.835529 9.718887 3.966040 4 8 0 3.139499 5.676841 4.877740 5 1 0 3.375735 5.429607 3.957685 6 7 0 5.315251 7.409266 0.968788 7 7 0 4.492598 6.003537 2.517632 8 7 0 4.995970 7.113663 3.109381 9 7 0 2.017747 7.547255 8.472105 10 7 0 -0.450973 9.375551 15.436300 11 6 0 4.704407 6.230974 1.235743 12 6 0 5.476666 7.937732 2.169078 13 6 0 4.934625 7.259104 4.554447 14 6 0 3.531353 6.986389 5.059808 15 6 0 2.381328 8.044129 4.921557 16 6 0 1.045421 7.519585 4.568113 17 6 0 0.091981 8.346718 4.105589 18 6 0 0.284484 9.777094 4.191885 19 6 0 1.559852 10.217635 4.181944 20 6 0 2.590015 9.395364 4.385767 21 6 0 3.041205 7.614131 6.291962 22 6 0 2.292252 6.927063 7.364076 23 6 0 1.092780 5.481146 8.897040 24 6 0 1.334491 6.743297 9.357973 25 6 0 0.942931 7.293597 10.668789 26 6 0 0.245028 6.523163 11.605717 27 6 0 -0.115592 7.053159 12.831517 28 6 0 0.219780 8.374863 13.142174 29 6 0 0.916629 9.154838 12.215357 30 6 0 1.272114 8.614048 10.991681 31 6 0 -0.151437 8.928560 14.411418 32 1 0 4.408196 5.522843 0.475157 33 1 0 5.924569 8.892969 2.399444 34 1 0 0.838223 6.466252 4.697958 35 1 0 -0.579156 10.397500 4.425254 36 1 0 3.648589 8.419256 6.691402 37 1 0 0.584077 4.666021 9.389167 38 1 0 -0.022885 5.497279 11.381967 39 1 0 -0.656036 6.448207 13.550117 40 1 0 1.176380 10.179123 12.456393 41 1 0 1.811849 9.211845 10.268381 42 1 0 5.280249 8.255135 4.811203 43 1 0 5.595950 6.520704 5.014219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062935 4.797405 4.076061 7 N 5.585627 6.051326 4.041467 2.740021 1.910636 8 N 5.634111 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662426 5.322118 4.204312 5.168032 10 N 9.352004 11.779255 12.249851 11.749687 12.726853 11 C 6.837591 6.565164 4.513869 4.002517 3.133133 12 C 6.900880 6.791889 3.015778 4.232118 3.728768 13 C 4.671127 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618595 2.337415 3.603349 2.806552 3.189200 17 C 4.741183 1.344730 3.989546 4.124539 4.394821 18 C 5.671786 2.401738 3.558695 5.043171 5.339599 19 C 5.857949 3.584032 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046633 4.660755 2.909081 3.875541 23 C 1.714927 6.075690 7.056619 4.514657 5.441670 24 C 2.543135 6.206943 6.646975 4.946501 5.920775 25 C 3.989144 7.223049 7.692593 6.401176 7.377799 26 C 4.705533 8.066551 9.026019 7.372917 8.336042 27 C 6.079395 9.152378 10.065493 8.703588 9.673169 28 C 6.767377 9.478874 9.953967 9.170875 10.148371 29 C 6.299370 8.779623 8.768657 8.418921 9.386890 30 C 4.984022 7.642141 7.559854 7.035239 8.002686 31 C 8.196883 10.735210 11.208320 10.596931 11.574289 32 H 7.352853 6.856092 5.488261 4.584326 3.633548 33 H 7.406259 7.251605 2.738695 4.923621 4.573789 34 H 3.017621 2.587183 4.483211 2.439541 2.839297 35 H 6.323626 2.660105 4.490082 6.026421 6.367083 36 H 3.733662 5.620052 3.025159 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282510 6.154463 38 H 4.431329 8.048749 9.365111 7.234492 8.165486 39 H 6.775211 9.892837 11.078178 9.497958 10.455022 40 H 7.123122 9.273858 8.908927 9.031077 9.981137 41 H 4.918675 7.252397 6.638666 6.581636 7.521699 42 H 5.266864 6.498083 2.223530 3.351841 3.512730 43 H 4.665760 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149522 0.000000 10 N 15.697914 14.237322 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602171 13 C 3.608930 2.433198 1.453661 4.892776 12.324720 14 C 4.483030 2.890095 2.442430 3.774831 11.368316 15 C 4.963400 3.794778 3.314529 3.603535 10.970616 16 C 5.585584 4.287879 4.230781 4.023349 11.126603 17 C 6.164486 5.232355 5.153830 4.838820 11.390273 18 C 6.426785 5.895004 5.519400 5.128028 11.275594 19 C 5.684569 5.397181 4.753098 5.074059 11.463553 20 C 4.800754 4.314423 3.553019 4.521190 11.461338 21 C 5.792187 4.352714 3.768341 2.409350 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187169 7.247654 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579286 2.458656 5.385783 26 C 11.816793 10.045155 9.752326 3.743103 4.826375 27 C 13.051636 11.345190 10.984155 4.878498 3.505835 28 C 13.232064 11.694488 11.183002 5.072195 2.591197 29 C 12.201647 10.805744 10.184606 4.220038 3.506212 30 C 10.874596 9.433758 8.845841 2.835891 4.827376 31 C 14.590998 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345163 14.520332 34 H 5.902522 4.280466 4.497731 4.099271 11.199912 35 H 7.457931 6.976290 6.602813 5.589705 11.059111 36 H 6.045342 4.895754 4.043622 2.567281 9.705367 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961039 9.810060 4.102910 5.626888 39 H 13.959575 12.182852 11.891046 5.843220 3.488421 40 H 12.520680 11.278820 10.552390 4.848626 3.489105 41 H 10.099780 8.806462 8.111244 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954515 12.124146 43 H 4.151366 2.778091 2.083262 5.080780 12.382860 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719052 4.143498 2.696361 1.568593 0.000000 16 C 5.114038 5.056297 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868027 5.300522 4.368464 2.816441 19 C 5.870417 4.958933 4.503416 3.885667 2.438437 20 C 4.940311 3.920607 3.176360 2.672753 1.468488 21 C 5.499519 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871228 2.616972 2.687317 23 C 8.503032 8.397543 6.064571 4.789232 4.902418 24 C 8.808486 8.382392 6.025021 4.833169 4.740234 25 C 10.210789 9.654778 7.302053 6.185060 5.971847 26 C 11.291935 10.882150 8.500255 7.339171 7.180188 27 C 12.584529 12.072424 9.698298 8.585111 8.353688 28 C 12.902373 12.175169 9.860209 8.844151 8.506480 29 C 11.976985 11.099684 8.855938 7.920911 7.521870 30 C 10.613105 9.796631 7.529133 6.552904 6.196899 31 C 14.298762 13.510446 11.216728 10.236581 9.861773 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446406 6.914750 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003553 8.619510 7.404036 7.348712 39 H 13.432250 13.013714 10.622388 9.482047 9.285719 40 H 12.407169 11.373000 9.224514 8.393385 7.923626 41 H 9.941883 8.980699 6.798086 5.919340 5.502399 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663989 2.647629 22 C 3.118186 4.180234 4.713450 4.635757 3.879626 23 C 4.785090 5.671958 6.422382 6.699598 6.157466 24 C 4.860962 5.630483 6.082344 6.238036 5.773442 25 C 6.105721 6.701401 6.967897 7.142110 6.826907 26 C 7.152717 7.720149 8.096575 8.395849 8.116414 27 C 8.357593 8.823730 9.067697 9.361418 9.172618 28 C 8.656079 9.037532 9.059697 9.245394 9.128750 29 C 7.821188 8.191547 8.072355 8.128898 8.010028 30 C 6.520082 6.991598 6.968882 7.001914 6.781254 31 C 10.015405 10.325111 10.263961 10.451429 10.404188 32 H 5.661053 6.307457 6.994120 6.625286 5.796126 33 H 5.513201 6.101508 5.983734 4.897223 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405510 3.727515 2.718331 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187462 7.815253 8.373086 8.753693 8.424317 39 H 9.204304 9.662452 9.977102 10.338346 10.159128 40 H 8.325578 8.617979 8.322211 8.283419 8.230895 41 H 5.995350 6.456501 6.290959 6.174126 5.936697 42 H 4.305101 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010080 6.458025 8.786664 8.608776 9.785539 34 H 2.951543 3.071601 4.320593 4.694547 6.028788 35 H 4.933432 5.378252 6.852939 6.430160 7.136714 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148381 6.474872 6.207075 7.351748 43 H 3.058583 4.074479 6.036184 6.089153 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925686 13.247119 13.642953 12.775552 11.401221 33 H 11.073781 12.194121 12.174534 11.022712 9.774951 34 H 6.933415 8.210299 8.679288 7.984104 6.664250 35 H 8.200537 9.058961 8.984099 8.029152 7.051657 36 H 6.271354 7.330504 7.305556 6.206348 4.917110 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632416 9.740908 9.748218 8.641304 7.375112 43 H 8.490007 9.696153 9.919918 8.982822 7.668618 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069443 5.609526 6.086299 0.000000 35 H 10.102683 8.014938 6.976099 4.187844 0.000000 36 H 8.619642 6.899850 4.881126 3.960581 5.188710 37 H 6.628214 9.737433 9.759312 5.031189 7.670945 38 H 4.579060 11.772580 11.295514 6.808552 8.527453 39 H 2.673689 14.051951 13.176446 8.977407 9.943136 40 H 2.673785 13.254267 11.195611 8.607733 8.223672 41 H 4.593418 10.782254 8.884612 6.286163 6.423770 42 H 11.050830 5.198769 2.576540 4.790044 6.250704 43 H 11.275530 4.796829 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634686 2.242910 0.000000 39 H 8.334074 4.693354 2.450718 0.000000 40 H 6.514911 6.336639 4.950988 4.298106 0.000000 41 H 4.098365 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882789 10.717886 8.887767 43 H 3.195256 6.906438 8.553766 10.580839 9.396946 41 42 43 41 H 0.000000 42 H 6.536505 0.000000 43 H 7.011982 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816479847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000107 -0.000000525 2 9 0.000000513 0.000001877 -0.000000494 3 9 0.000001562 0.000000002 0.000000595 4 8 -0.000000392 0.000000053 -0.000000249 5 1 -0.000000374 0.000000085 -0.000000211 6 7 0.000000812 0.000000005 0.000000547 7 7 0.000000173 -0.000000241 0.000000043 8 7 0.000000471 -0.000000264 0.000000359 9 7 -0.000000251 -0.000000257 -0.000000127 10 7 -0.000000748 -0.000000551 0.000000077 11 6 0.000000418 0.000000083 0.000000158 12 6 0.000000851 -0.000000346 0.000000473 13 6 0.000000229 -0.000000652 0.000000443 14 6 -0.000000045 -0.000000211 0.000000138 15 6 0.000000437 0.000000155 0.000000138 16 6 0.000000335 0.000000950 -0.000000215 17 6 0.000001008 0.000001343 -0.000000123 18 6 0.000001306 0.000001315 0.000000165 19 6 0.000001327 0.000000858 0.000000383 20 6 0.000000902 0.000000187 0.000000518 21 6 0.000000112 -0.000000229 0.000000102 22 6 -0.000000304 -0.000000121 -0.000000094 23 6 -0.000001134 -0.000000004 -0.000000616 24 6 -0.000000730 -0.000000119 -0.000000268 25 6 -0.000000713 -0.000000243 -0.000000267 26 6 -0.000001165 -0.000000199 -0.000000454 27 6 -0.000001109 -0.000000040 -0.000000371 28 6 -0.000000753 -0.000000383 -0.000000007 29 6 -0.000000380 -0.000000625 0.000000252 30 6 -0.000000285 -0.000000392 0.000000070 31 6 -0.000000522 -0.000000775 -0.000000592 32 1 0.000000244 0.000000369 -0.000000019 33 1 0.000001195 -0.000000617 0.000000872 34 1 -0.000000071 0.000001021 -0.000000446 35 1 0.000001545 0.000001533 0.000000108 36 1 0.000000359 -0.000000545 0.000000411 37 1 -0.000001569 0.000000124 -0.000000808 38 1 -0.000001520 -0.000000040 -0.000000764 39 1 -0.000001487 -0.000000194 -0.000000708 40 1 0.000000104 -0.000000712 0.000000302 41 1 0.000000090 -0.000000510 0.000000227 42 1 0.000000603 -0.000000804 0.000000630 43 1 -0.000000092 -0.000000994 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000066 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 67 73 DE= -3.32D-11 DEPred=-3.90D-12 R= 8.52D+00 Trust test= 8.52D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00013 0.00033 0.00190 0.00285 0.00795 Eigenvalues --- 0.01154 0.01294 0.01563 0.01607 0.01656 Eigenvalues --- 0.01846 0.01849 0.01948 0.02035 0.02112 Eigenvalues --- 0.02125 0.02150 0.02172 0.02177 0.02201 Eigenvalues --- 0.02217 0.02234 0.02246 0.02283 0.02339 Eigenvalues --- 0.02453 0.02495 0.02563 0.02577 0.02646 Eigenvalues --- 0.02843 0.03469 0.03647 0.04772 0.05428 Eigenvalues --- 0.05582 0.05818 0.06478 0.06622 0.07124 Eigenvalues --- 0.07508 0.08009 0.09148 0.10122 0.11955 Eigenvalues --- 0.12826 0.13817 0.15600 0.15856 0.15913 Eigenvalues --- 0.15968 0.16000 0.16008 0.16032 0.16088 Eigenvalues --- 0.16479 0.17564 0.19612 0.19720 0.21010 Eigenvalues --- 0.21918 0.22247 0.22864 0.23009 0.23859 Eigenvalues --- 0.24059 0.24118 0.24294 0.24779 0.24958 Eigenvalues --- 0.25012 0.25201 0.25661 0.26397 0.27336 Eigenvalues --- 0.28951 0.29839 0.30415 0.31576 0.32409 Eigenvalues --- 0.33080 0.33395 0.34355 0.34907 0.35019 Eigenvalues --- 0.35184 0.35323 0.35342 0.35370 0.35466 Eigenvalues --- 0.35488 0.35493 0.35610 0.35725 0.35920 Eigenvalues --- 0.36016 0.36078 0.36533 0.41128 0.41760 Eigenvalues --- 0.42748 0.42896 0.43607 0.46071 0.46340 Eigenvalues --- 0.46767 0.47373 0.47957 0.48601 0.49498 Eigenvalues --- 0.50355 0.50800 0.51862 0.52723 0.53617 Eigenvalues --- 0.54438 0.56184 0.57024 0.58900 0.60131 Eigenvalues --- 0.64789 0.65965 1.27345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.27788041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35157 0.64843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000018 0.000004 NO Predicted change in Energy=-7.039985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736389 5.274830 7.320911 2 9 0 -1.123057 7.876825 3.772130 3 9 0 3.835522 9.718891 3.966037 4 8 0 3.139505 5.676843 4.877740 5 1 0 3.375747 5.429605 3.957688 6 7 0 5.315239 7.409267 0.968784 7 7 0 4.492615 6.003530 2.517637 8 7 0 4.995971 7.113666 3.109380 9 7 0 2.017749 7.547256 8.472105 10 7 0 -0.450974 9.375551 15.436299 11 6 0 4.704415 6.230966 1.235746 12 6 0 5.476650 7.937739 2.169072 13 6 0 4.934626 7.259111 4.554445 14 6 0 3.531355 6.986392 5.059807 15 6 0 2.381327 8.044129 4.921557 16 6 0 1.045421 7.519581 4.568115 17 6 0 0.091977 8.346711 4.105593 18 6 0 0.284477 9.777087 4.191888 19 6 0 1.559844 10.217633 4.181946 20 6 0 2.590008 9.395364 4.385767 21 6 0 3.041207 7.614133 6.291961 22 6 0 2.292257 6.927064 7.364077 23 6 0 1.092789 5.481145 8.897042 24 6 0 1.334495 6.743298 9.357973 25 6 0 0.942933 7.293598 10.668788 26 6 0 0.245001 6.523174 11.605703 27 6 0 -0.115620 7.053169 12.831503 28 6 0 0.219779 8.374864 13.142172 29 6 0 0.916656 9.154829 12.215368 30 6 0 1.272142 8.614039 10.991693 31 6 0 -0.151438 8.928559 14.411417 32 1 0 4.408212 5.522827 0.475163 33 1 0 5.924539 8.892985 2.399433 34 1 0 0.838226 6.466248 4.697961 35 1 0 -0.579165 10.397491 4.425259 36 1 0 3.648589 8.419260 6.691401 37 1 0 0.584090 4.666018 9.389171 38 1 0 -0.022936 5.497298 11.381942 39 1 0 -0.656087 6.448225 13.550092 40 1 0 1.176428 10.179106 12.456414 41 1 0 1.811898 9.211829 10.268403 42 1 0 5.280245 8.255145 4.811197 43 1 0 5.595954 6.520716 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922573 4.201642 0.000000 5 H 3.744693 5.124700 4.313865 0.981547 0.000000 6 N 7.596941 7.037685 4.062937 4.797400 4.076056 7 N 5.585627 6.051343 4.041478 2.740022 1.910636 8 N 5.634110 6.201947 2.977869 2.939052 2.486124 9 N 2.562875 5.662423 5.322118 4.204312 5.168033 10 N 9.352004 11.779249 12.249850 11.749686 12.726853 11 C 6.837589 6.565175 4.513878 4.002514 3.133130 12 C 6.900876 6.791880 3.015773 4.232113 3.728763 13 C 4.671127 6.139145 2.757675 2.414654 2.476553 14 C 3.356179 4.910655 2.958953 1.378990 1.913757 15 C 3.720465 3.691866 2.415063 2.486121 2.958657 16 C 3.618595 2.337415 3.603349 2.806553 3.189207 17 C 4.741183 1.344730 3.989546 4.124540 4.394829 18 C 5.671785 2.401738 3.558696 5.043172 5.339607 19 C 5.857949 3.584032 2.339673 4.857801 5.125719 20 C 5.130550 4.058246 1.353568 3.790961 4.065449 21 C 2.869430 4.874386 3.235871 2.400579 3.214485 22 C 1.743768 5.046631 4.660755 2.909081 3.875541 23 C 1.714927 6.075687 7.056619 4.514657 5.441670 24 C 2.543135 6.206938 6.646974 4.946501 5.920776 25 C 3.989144 7.223043 7.692593 6.401177 7.377799 26 C 4.705533 8.066524 9.026015 7.372917 8.336042 27 C 6.079395 9.152354 10.065489 8.703589 9.673169 28 C 6.767377 9.478868 9.953967 9.170875 10.148371 29 C 6.299370 8.779635 8.768660 8.418921 9.386890 30 C 4.984022 7.642156 7.559857 7.035238 8.002687 31 C 8.196883 10.735204 11.208319 10.596931 11.574289 32 H 7.352851 6.856109 5.488272 4.584324 3.633546 33 H 7.406254 7.251585 2.738679 4.923616 4.573783 34 H 3.017621 2.587184 4.483211 2.439542 2.839304 35 H 6.323626 2.660105 4.490082 6.026422 6.367090 36 H 3.733662 5.620051 3.025159 3.327068 4.060254 37 H 2.444615 6.691395 8.094054 5.282510 6.154464 38 H 4.431329 8.048704 9.365104 7.234494 8.165487 39 H 6.775211 9.892800 11.078172 9.497959 10.455022 40 H 7.123122 9.273884 8.908932 9.031077 9.981138 41 H 4.918675 7.252431 6.638673 6.581634 7.521700 42 H 5.266864 6.498081 2.223527 3.351841 3.512729 43 H 4.665760 6.966127 3.798175 2.600941 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630516 6.149522 0.000000 10 N 15.697912 14.237325 13.665221 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200326 14.602169 13 C 3.608930 2.433197 1.453661 4.892776 12.324720 14 C 4.483027 2.890098 2.442430 3.774831 11.368315 15 C 4.963397 3.794788 3.314531 3.603534 10.970615 16 C 5.585580 4.287892 4.230783 4.023347 11.126600 17 C 6.164482 5.232371 5.153833 4.838817 11.390268 18 C 6.426783 5.895021 5.519404 5.128024 11.275588 19 C 5.684569 5.397197 4.753102 5.074057 11.463549 20 C 4.800753 4.314436 3.553022 4.521188 11.461336 21 C 5.792185 4.352718 3.768341 2.409350 9.945694 22 C 7.090184 5.402080 5.044536 1.299122 8.870240 23 C 9.187165 7.247656 7.169169 2.303245 7.766047 24 C 9.309583 7.570415 7.251793 1.377661 6.860225 25 C 10.640513 8.983640 8.579286 2.458656 5.385783 26 C 11.816790 10.045158 9.752328 3.743103 4.826375 27 C 13.051633 11.345193 10.984157 4.878498 3.505835 28 C 13.232062 11.694490 11.183003 5.072195 2.591197 29 C 12.201646 10.805747 10.184605 4.220038 3.506212 30 C 10.874594 9.433760 8.845840 2.835891 4.827375 31 C 14.590996 13.099047 12.550924 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195393 33 H 2.149283 3.226969 2.128905 7.345157 14.520327 34 H 5.902516 4.280476 4.497731 4.099270 11.199910 35 H 7.457929 6.976308 6.602817 5.589701 11.059104 36 H 6.045341 4.895757 4.043623 2.567282 9.705367 37 H 10.040523 8.017698 8.055523 3.346330 7.734263 38 H 11.856879 9.961042 9.810064 4.102910 5.626888 39 H 13.959572 12.182855 11.891049 5.843220 3.488421 40 H 12.520679 11.278822 10.552388 4.848626 3.489104 41 H 10.099779 8.806464 8.111241 2.457614 5.643982 42 H 3.934574 3.309162 2.068808 4.954516 12.124148 43 H 4.151369 2.778086 2.083262 5.080779 12.382858 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070649 3.611867 1.516224 0.000000 15 C 4.719058 4.143491 2.696361 1.568594 0.000000 16 C 5.114045 5.056288 3.897941 2.589579 1.478078 17 C 5.829835 5.736904 4.983531 3.819726 2.449178 18 C 6.391370 5.868019 5.300522 4.368464 2.816441 19 C 5.870429 4.958926 4.503416 3.885668 2.438438 20 C 4.940320 3.920600 3.176360 2.672753 1.468488 21 C 5.499521 4.799408 2.594231 1.467143 1.580615 22 C 6.622651 6.176561 3.871227 2.616972 2.687317 23 C 8.503031 8.397540 6.064571 4.789232 4.902417 24 C 8.808486 8.382389 6.025022 4.833169 4.740233 25 C 10.210790 9.654775 7.302054 6.185060 5.971845 26 C 11.291934 10.882148 8.500260 7.339172 7.180181 27 C 12.584528 12.072422 9.698303 8.585112 8.353681 28 C 12.902374 12.175167 9.860210 8.844151 8.506479 29 C 11.976986 11.099681 8.855934 7.920910 7.521874 30 C 10.613107 9.796627 7.529128 6.552903 6.196905 31 C 14.298763 13.510444 11.216728 10.236580 9.861772 32 H 1.080594 3.137306 4.464565 4.891816 5.498695 33 H 3.151066 1.079891 2.879852 4.054629 4.431255 34 H 5.195162 5.484117 4.174892 2.766663 2.218302 35 H 7.446418 6.914741 6.345708 5.379091 3.814333 36 H 5.972234 4.901543 2.750712 2.174615 2.208851 37 H 9.268467 9.315102 7.001847 5.728341 5.882284 38 H 11.217460 11.003552 8.619519 7.404037 7.348700 39 H 13.432249 13.013713 10.622395 9.482048 9.285710 40 H 12.407172 11.372996 9.224507 8.393384 7.923634 41 H 9.941886 8.980695 6.798077 5.919339 5.502412 42 H 4.148824 2.668361 1.085107 2.174893 2.908683 43 H 3.893026 3.180731 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647629 22 C 3.118185 4.180233 4.713448 4.635756 3.879626 23 C 4.785089 5.671955 6.422379 6.699596 6.157465 24 C 4.860959 5.630478 6.082339 6.238032 5.773440 25 C 6.105717 6.701396 6.967892 7.142106 6.826905 26 C 7.152702 7.720127 8.096552 8.395833 8.116404 27 C 8.357580 8.823710 9.067676 9.361402 9.172610 28 C 8.656076 9.037527 9.059691 9.245390 9.128748 29 C 7.821195 8.191557 8.072366 8.128907 8.010033 30 C 6.520091 6.991611 6.968895 7.001924 6.781261 31 C 10.015402 10.325105 10.263955 10.451424 10.404186 32 H 5.661064 6.307474 6.994138 6.625303 5.796139 33 H 5.513185 6.101489 5.983714 4.897204 3.913694 34 H 1.081342 2.108063 3.394762 3.854853 3.427233 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405509 3.727515 2.718330 37 H 5.621230 6.458008 7.295515 7.673833 7.171086 38 H 7.187437 7.815216 8.373050 8.753667 8.424301 39 H 9.204284 9.662423 9.977072 10.338324 10.159115 40 H 8.325593 8.618000 8.322235 8.283437 8.230906 41 H 5.995371 6.456530 6.290991 6.174151 5.936712 42 H 4.305099 5.236829 5.259045 4.253081 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330672 7.342090 9.051067 9.478481 10.911177 33 H 5.010074 6.458019 8.786659 8.608771 9.785534 34 H 2.951542 3.071601 4.320591 4.694545 6.028785 35 H 4.933432 5.378250 6.852936 6.430155 7.136707 36 H 1.084755 2.125742 4.475431 3.908259 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148382 6.474874 6.207077 7.351750 43 H 3.058582 4.074478 6.036185 6.089153 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642955 12.775556 11.401225 33 H 11.073778 12.194119 12.174530 11.022706 9.774944 34 H 6.933401 8.210287 8.679285 7.984111 6.664259 35 H 8.200510 9.058935 8.984092 8.029165 7.051672 36 H 6.271357 7.330507 7.305557 6.206346 4.917108 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740914 9.748220 8.641301 7.375108 43 H 8.490016 9.696160 9.919917 8.982814 7.668608 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069440 5.609534 6.086285 0.000000 35 H 10.102675 8.014957 6.976079 4.187844 0.000000 36 H 8.619642 6.899853 4.881122 3.960580 5.188708 37 H 6.628214 9.737431 9.759307 5.031189 7.670943 38 H 4.579059 11.772576 11.295512 6.808528 8.527409 39 H 2.673688 14.051949 13.176444 8.977389 9.943098 40 H 2.673785 13.254273 11.195604 8.607746 8.223701 41 H 4.593418 10.782260 8.884603 6.286181 6.423808 42 H 11.050831 5.198769 2.576541 4.790043 6.250702 43 H 11.275529 4.796826 3.545805 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098359 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476199 8.882800 10.717895 8.887760 43 H 3.195253 6.906439 8.553783 10.580851 9.396931 41 42 43 41 H 0.000000 42 H 6.536495 0.000000 43 H 7.011963 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816484696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2504 1750. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 -0.000000003 -0.000000530 2 9 0.000000753 0.000001918 -0.000000427 3 9 0.000000986 -0.000000151 0.000000777 4 8 -0.000000405 -0.000000023 -0.000000228 5 1 -0.000000384 0.000000143 -0.000000201 6 7 0.000000924 -0.000000119 0.000000360 7 7 0.000000090 0.000000107 0.000000060 8 7 0.000000347 -0.000000480 0.000000366 9 7 -0.000000335 -0.000000207 0.000000062 10 7 -0.000000554 -0.000000864 -0.000000554 11 6 0.000000344 0.000000092 0.000000221 12 6 0.000000932 -0.000000463 0.000000739 13 6 0.000000236 -0.000000633 0.000000319 14 6 0.000000150 -0.000000157 0.000000055 15 6 0.000000597 0.000000482 0.000000159 16 6 0.000000338 0.000000917 -0.000000213 17 6 0.000000401 0.000001320 -0.000000307 18 6 0.000001314 0.000001225 0.000000094 19 6 0.000001746 0.000000655 0.000000443 20 6 0.000001333 0.000000543 0.000000296 21 6 0.000000157 -0.000000233 0.000000194 22 6 -0.000000404 -0.000000209 -0.000000064 23 6 -0.000001103 0.000000158 -0.000000641 24 6 -0.000000706 -0.000000185 -0.000000296 25 6 -0.000000711 -0.000000212 -0.000000265 26 6 -0.000001137 -0.000000123 -0.000000613 27 6 -0.000001175 -0.000000291 -0.000000478 28 6 -0.000000736 -0.000000521 -0.000000170 29 6 -0.000000210 -0.000000475 0.000000068 30 6 -0.000000264 -0.000000584 -0.000000018 31 6 -0.000000821 -0.000000217 0.000000542 32 1 0.000000223 0.000000357 -0.000000079 33 1 0.000001262 -0.000000545 0.000000868 34 1 -0.000000127 0.000000788 -0.000000420 35 1 0.000001454 0.000001600 0.000000127 36 1 0.000000387 -0.000000527 0.000000422 37 1 -0.000001526 0.000000150 -0.000000840 38 1 -0.000001527 -0.000000029 -0.000000760 39 1 -0.000001508 -0.000000182 -0.000000647 40 1 0.000000106 -0.000000681 0.000000361 41 1 0.000000093 -0.000000507 0.000000235 42 1 0.000000582 -0.000000825 0.000000643 43 1 -0.000000086 -0.000001008 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000064 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 28 66 67 74 DE= -1.18D-11 DEPred=-7.04D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00093 0.00234 0.00261 0.00693 Eigenvalues --- 0.01087 0.01291 0.01553 0.01594 0.01784 Eigenvalues --- 0.01848 0.01879 0.01953 0.02049 0.02078 Eigenvalues --- 0.02120 0.02145 0.02170 0.02188 0.02203 Eigenvalues --- 0.02216 0.02233 0.02234 0.02312 0.02362 Eigenvalues --- 0.02467 0.02504 0.02578 0.02620 0.02785 Eigenvalues --- 0.02937 0.03395 0.03693 0.04924 0.05506 Eigenvalues --- 0.05600 0.05857 0.06374 0.06612 0.06902 Eigenvalues --- 0.07492 0.08174 0.09191 0.10334 0.11813 Eigenvalues --- 0.12783 0.13950 0.15298 0.15848 0.15884 Eigenvalues --- 0.15969 0.16001 0.16011 0.16013 0.16053 Eigenvalues --- 0.16326 0.17557 0.19366 0.19743 0.20963 Eigenvalues --- 0.21965 0.22145 0.22630 0.22911 0.23541 Eigenvalues --- 0.23985 0.24108 0.24348 0.24614 0.24847 Eigenvalues --- 0.24996 0.25221 0.25780 0.26180 0.27377 Eigenvalues --- 0.29091 0.29744 0.30380 0.31269 0.32324 Eigenvalues --- 0.33011 0.33639 0.34368 0.34655 0.35020 Eigenvalues --- 0.35270 0.35293 0.35344 0.35379 0.35447 Eigenvalues --- 0.35482 0.35494 0.35614 0.35751 0.36010 Eigenvalues --- 0.36032 0.36110 0.36810 0.40517 0.41832 Eigenvalues --- 0.42751 0.42982 0.44011 0.45999 0.46081 Eigenvalues --- 0.46722 0.47686 0.47922 0.48505 0.49049 Eigenvalues --- 0.49580 0.50896 0.51847 0.52531 0.53506 Eigenvalues --- 0.54398 0.56200 0.56888 0.58846 0.60365 Eigenvalues --- 0.64871 0.66240 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.99211771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.88036362D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90194 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A25 2.10849 0.00000 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2.44999 -0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 0.00000 0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80304 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02729 -0.00000 0.00000 -0.00000 -0.00000 0.02728 D54 3.04041 -0.00000 0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.186912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736373 5.274830 7.320906 2 9 0 -1.123050 7.876863 3.772130 3 9 0 3.835545 9.718885 3.966048 4 8 0 3.139490 5.676840 4.877735 5 1 0 3.375727 5.429605 3.957681 6 7 0 5.315243 7.409262 0.968786 7 7 0 4.492595 6.003529 2.517630 8 7 0 4.995968 7.113655 3.109380 9 7 0 2.017750 7.547251 8.472106 10 7 0 -0.450989 9.375553 15.436293 11 6 0 4.704400 6.230969 1.235740 12 6 0 5.476661 7.937725 2.169077 13 6 0 4.934626 7.259092 4.554446 14 6 0 3.531352 6.986385 5.059807 15 6 0 2.381334 8.044133 4.921560 16 6 0 1.045423 7.519598 4.568115 17 6 0 0.091988 8.346738 4.105594 18 6 0 0.284500 9.777112 4.191893 19 6 0 1.559871 10.217646 4.181953 20 6 0 2.590028 9.395368 4.385774 21 6 0 3.041210 7.614127 6.291963 22 6 0 2.292253 6.927060 7.364076 23 6 0 1.092777 5.481145 8.897038 24 6 0 1.334492 6.743294 9.357973 25 6 0 0.942932 7.293594 10.668788 26 6 0 0.245067 6.523147 11.605734 27 6 0 -0.115556 7.053144 12.831533 28 6 0 0.219773 8.374864 13.142170 29 6 0 0.916585 9.154852 12.215336 30 6 0 1.272074 8.614060 10.991662 31 6 0 -0.151448 8.928562 14.411412 32 1 0 4.408186 5.522839 0.475153 33 1 0 5.924565 8.892962 2.399443 34 1 0 0.838219 6.466266 4.697958 35 1 0 -0.579136 10.397524 4.425265 36 1 0 3.648598 8.419247 6.691406 37 1 0 0.584068 4.666021 9.389162 38 1 0 -0.022810 5.497250 11.382000 39 1 0 -0.655971 6.448181 13.550146 40 1 0 1.176304 10.179148 12.456358 41 1 0 1.811780 9.211867 10.268350 42 1 0 5.280255 8.255121 4.811204 43 1 0 5.595947 6.520687 5.014214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247922 0.000000 3 F 5.950733 5.293233 0.000000 4 O 2.845950 4.922571 4.201642 0.000000 5 H 3.744693 5.124695 4.313864 0.981546 0.000000 6 N 7.596943 7.037685 4.062936 4.797403 4.076058 7 N 5.585626 6.051332 4.041472 2.740021 1.910635 8 N 5.634109 6.201944 2.977867 2.939053 2.486125 9 N 2.562875 5.662424 5.322117 4.204312 5.168032 10 N 9.352004 11.779238 12.249847 11.749687 12.726853 11 C 6.837589 6.565166 4.513873 4.002515 3.133131 12 C 6.900877 6.791883 3.015775 4.232115 3.728765 13 C 4.671126 6.139144 2.757675 2.414653 2.476553 14 C 3.356179 4.910654 2.958953 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958655 16 C 3.618598 2.337415 3.603349 2.806552 3.189203 17 C 4.741187 1.344730 3.989546 4.124539 4.394825 18 C 5.671790 2.401738 3.558695 5.043171 5.339602 19 C 5.857953 3.584032 2.339673 4.857801 5.125716 20 C 5.130552 4.058247 1.353567 3.790961 4.065447 21 C 2.869430 4.874387 3.235870 2.400579 3.214484 22 C 1.743768 5.046632 4.660755 2.909081 3.875541 23 C 1.714926 6.075692 7.056619 4.514656 5.441670 24 C 2.543135 6.206942 6.646974 4.946501 5.920775 25 C 3.989145 7.223045 7.692592 6.401176 7.377799 26 C 4.705533 8.066576 9.026022 7.372916 8.336041 27 C 6.079396 9.152395 10.065495 8.703588 9.673169 28 C 6.767377 9.478862 9.953965 9.170876 10.148371 29 C 6.299370 8.779584 8.768649 8.418923 9.386891 30 C 4.984022 7.642102 7.559846 7.035240 8.002687 31 C 8.196884 10.735195 11.208316 10.596932 11.574289 32 H 7.352851 6.856096 5.488266 4.584325 3.633546 33 H 7.406255 7.251593 2.738686 4.923618 4.573785 34 H 3.017624 2.587183 4.483212 2.439541 2.839300 35 H 6.323631 2.660105 4.490082 6.026421 6.367086 36 H 3.733662 5.620052 3.025158 3.327069 4.060254 37 H 2.444614 6.691398 8.094053 5.282510 6.154463 38 H 4.431329 8.048802 9.365119 7.234491 8.165485 39 H 6.775211 9.892871 11.078183 9.497957 10.455021 40 H 7.123122 9.273799 8.908915 9.031079 9.981139 41 H 4.918676 7.252333 6.638652 6.581638 7.521701 42 H 5.266862 6.498082 2.223529 3.351841 3.512729 43 H 4.665757 6.966125 3.798176 2.600939 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630514 6.149522 0.000000 10 N 15.697913 14.237325 13.665223 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200327 14.602171 13 C 3.608930 2.433197 1.453661 4.892776 12.324725 14 C 4.483029 2.890096 2.442430 3.774830 11.368316 15 C 4.963397 3.794782 3.314529 3.603534 10.970612 16 C 5.585580 4.287884 4.230781 4.023347 11.126594 17 C 6.164481 5.232361 5.153830 4.838818 11.390260 18 C 6.426781 5.895010 5.519400 5.128026 11.275580 19 C 5.684565 5.397186 4.753098 5.074059 11.463544 20 C 4.800752 4.314428 3.553019 4.521189 11.461333 21 C 5.792185 4.352715 3.768340 2.409350 9.945695 22 C 7.090185 5.402079 5.044535 1.299122 8.870241 23 C 9.187167 7.247654 7.169168 2.303245 7.766047 24 C 9.309584 7.570413 7.251793 1.377661 6.860226 25 C 10.640514 8.983638 8.579286 2.458656 5.385784 26 C 11.816791 10.045154 9.752323 3.743103 4.826375 27 C 13.051635 11.345190 10.984153 4.878498 3.505834 28 C 13.232063 11.694489 11.183004 5.072195 2.591197 29 C 12.201646 10.805748 10.184611 4.220038 3.506213 30 C 10.874594 9.433761 8.845845 2.835891 4.827376 31 C 14.590997 13.099046 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345159 14.520331 34 H 5.902518 4.280470 4.497730 4.099269 11.199903 35 H 7.457926 6.976296 6.602813 5.589703 11.059095 36 H 6.045341 4.895756 4.043623 2.567282 9.705369 37 H 10.040524 8.017697 8.055522 3.346329 7.734263 38 H 11.856881 9.961037 9.810053 4.102910 5.626887 39 H 13.959573 12.182850 11.891041 5.843220 3.488420 40 H 12.520679 11.278825 10.552397 4.848626 3.489106 41 H 10.099779 8.806467 8.111252 2.457613 5.643983 42 H 3.934574 3.309162 2.068809 4.954516 12.124151 43 H 4.151367 2.778087 2.083262 5.080781 12.382867 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719054 4.143494 2.696361 1.568594 0.000000 16 C 5.114039 5.056291 3.897941 2.589579 1.478078 17 C 5.829827 5.736907 4.983531 3.819726 2.449178 18 C 6.391360 5.868020 5.300522 4.368464 2.816441 19 C 5.870419 4.958927 4.503416 3.885668 2.438438 20 C 4.940314 3.920602 3.176360 2.672754 1.468488 21 C 5.499519 4.799409 2.594232 1.467143 1.580615 22 C 6.622650 6.176562 3.871227 2.616972 2.687317 23 C 8.503031 8.397540 6.064569 4.789231 4.902418 24 C 8.808486 8.382390 6.025021 4.833169 4.740234 25 C 10.210789 9.654776 7.302054 6.185060 5.971845 26 C 11.291934 10.882146 8.500249 7.339170 7.180196 27 C 12.584528 12.072421 9.698295 8.585110 8.353693 28 C 12.902373 12.175169 9.860212 8.844152 8.506477 29 C 11.976984 11.099685 8.855947 7.920912 7.521858 30 C 10.613105 9.796632 7.529142 6.552905 6.196887 31 C 14.298762 13.510446 11.216731 10.236581 9.861769 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879852 4.054632 4.431261 34 H 5.195159 5.484121 4.174891 2.766663 2.218302 35 H 7.446408 6.914743 6.345707 5.379091 3.814333 36 H 5.972232 4.901544 2.750713 2.174616 2.208851 37 H 9.268467 9.315103 7.001846 5.728340 5.882284 38 H 11.217461 11.003547 8.619498 7.404034 7.348728 39 H 13.432250 13.013710 10.622380 9.482045 9.285729 40 H 12.407168 11.373003 9.224528 8.393387 7.923607 41 H 9.941883 8.980702 6.798102 5.919343 5.502377 42 H 4.148824 2.668361 1.085107 2.174893 2.908684 43 H 3.893027 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118186 4.180234 4.713450 4.635758 3.879626 23 C 4.785092 5.671960 6.422385 6.699600 6.157467 24 C 4.860961 5.630482 6.082344 6.238036 5.773442 25 C 6.105718 6.701398 6.967895 7.142109 6.826906 26 C 7.152731 7.720170 8.096597 8.395866 8.116423 27 C 8.357603 8.823745 9.067713 9.361429 9.172625 28 C 8.656072 9.037523 9.059688 9.245388 9.128746 29 C 7.821166 8.191515 8.072321 8.128874 8.010013 30 C 6.520059 6.991566 6.968848 7.001889 6.781239 31 C 10.015397 10.325099 10.263949 10.451420 10.404183 32 H 5.661056 6.307462 6.994125 6.625291 5.796131 33 H 5.513192 6.101497 5.983721 4.897211 3.913701 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405510 3.727516 2.718331 37 H 5.621232 6.458011 7.295519 7.673836 7.171087 38 H 7.187492 7.815295 8.373129 8.753725 8.424335 39 H 9.204322 9.662480 9.977131 10.338368 10.159140 40 H 8.325545 8.617930 8.322158 8.283380 8.230872 41 H 5.995311 6.456446 6.290899 6.174081 5.936669 42 H 4.305100 5.236831 5.259046 4.253083 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306955 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342089 9.051067 9.478480 10.911176 33 H 5.010076 6.458021 8.786660 8.608773 9.785536 34 H 2.951542 3.071600 4.320594 4.694547 6.028785 35 H 4.933433 5.378253 6.852942 6.430161 7.136711 36 H 1.084755 2.125742 4.475430 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148381 6.474871 6.207075 7.351749 43 H 3.058583 4.074479 6.036182 6.089153 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247120 13.642953 12.775550 11.401219 33 H 11.073775 12.194117 12.174533 11.022713 9.774951 34 H 6.933428 8.210307 8.679281 7.984084 6.664230 35 H 8.200563 9.058980 8.984088 8.029111 7.051616 36 H 6.271351 7.330502 7.305558 6.206353 4.917115 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740904 9.748222 8.641314 7.375122 43 H 8.489997 9.696146 9.919923 8.982839 7.668635 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069435 5.609528 6.086291 0.000000 35 H 10.102668 8.014943 6.976086 4.187844 0.000000 36 H 8.619644 6.899851 4.881124 3.960581 5.188709 37 H 6.628215 9.737431 9.759308 5.031189 7.670947 38 H 4.579060 11.772582 11.295506 6.808581 8.527505 39 H 2.673689 14.051952 13.176440 8.977424 9.943171 40 H 2.673786 13.254265 11.195614 8.607703 8.223606 41 H 4.593418 10.782252 8.884615 6.286128 6.423698 42 H 11.050834 5.198769 2.576541 4.790043 6.250704 43 H 11.275537 4.796827 3.545801 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634680 2.242910 0.000000 39 H 8.334070 4.693354 2.450718 0.000000 40 H 6.514919 6.336639 4.950988 4.298106 0.000000 41 H 4.098375 4.790090 4.290025 4.949539 2.475245 42 H 2.494875 7.476197 8.882777 10.717879 8.887783 43 H 3.195257 6.906437 8.553744 10.580825 9.396972 41 42 43 41 H 0.000000 42 H 6.536523 0.000000 43 H 7.012012 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203066 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817728875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000047 0.000036 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2747 1230. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 0.000000108 -0.000000481 2 9 0.000000598 0.000001908 -0.000000500 3 9 0.000001369 -0.000000124 0.000000680 4 8 -0.000000464 -0.000000009 -0.000000090 5 1 -0.000000376 0.000000103 -0.000000305 6 7 0.000000874 -0.000000113 0.000000506 7 7 0.000000028 -0.000000074 0.000000096 8 7 0.000000439 -0.000000404 0.000000249 9 7 -0.000000295 -0.000000258 -0.000000027 10 7 -0.000000715 -0.000000507 0.000000109 11 6 0.000000421 0.000000138 0.000000121 12 6 0.000000905 -0.000000302 0.000000657 13 6 0.000000287 -0.000000680 0.000000397 14 6 0.000000155 -0.000000021 0.000000067 15 6 0.000000404 0.000000180 0.000000127 16 6 0.000000380 0.000000843 -0.000000165 17 6 0.000000798 0.000001431 -0.000000159 18 6 0.000001283 0.000001284 0.000000121 19 6 0.000001316 0.000000745 0.000000431 20 6 0.000001228 0.000000341 0.000000431 21 6 0.000000060 -0.000000234 0.000000109 22 6 -0.000000349 -0.000000095 -0.000000141 23 6 -0.000001230 0.000000019 -0.000000536 24 6 -0.000000684 -0.000000175 -0.000000324 25 6 -0.000000751 -0.000000282 -0.000000264 26 6 -0.000001213 -0.000000169 -0.000000455 27 6 -0.000001184 -0.000000328 -0.000000537 28 6 -0.000000659 -0.000000376 -0.000000213 29 6 -0.000000209 -0.000000574 0.000000062 30 6 -0.000000243 -0.000000349 0.000000099 31 6 -0.000000650 -0.000000710 -0.000000272 32 1 0.000000232 0.000000364 -0.000000023 33 1 0.000001256 -0.000000613 0.000000838 34 1 -0.000000071 0.000000984 -0.000000419 35 1 0.000001522 0.000001548 0.000000083 36 1 0.000000401 -0.000000594 0.000000374 37 1 -0.000001557 0.000000138 -0.000000825 38 1 -0.000001560 0.000000012 -0.000000760 39 1 -0.000001537 -0.000000186 -0.000000681 40 1 0.000000147 -0.000000686 0.000000351 41 1 0.000000104 -0.000000523 0.000000289 42 1 0.000000595 -0.000000812 0.000000611 43 1 -0.000000131 -0.000000945 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000038 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 66 67 75 DE= 3.00D-11 DEPred=-1.19D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00165 0.00221 0.00311 0.00700 Eigenvalues --- 0.01136 0.01229 0.01560 0.01587 0.01732 Eigenvalues --- 0.01846 0.01883 0.01951 0.02008 0.02059 Eigenvalues --- 0.02118 0.02133 0.02169 0.02185 0.02213 Eigenvalues --- 0.02218 0.02232 0.02234 0.02306 0.02380 Eigenvalues --- 0.02434 0.02495 0.02568 0.02617 0.02684 Eigenvalues --- 0.02856 0.03476 0.03768 0.05172 0.05409 Eigenvalues --- 0.05543 0.05884 0.06326 0.06631 0.06919 Eigenvalues --- 0.07505 0.08417 0.09128 0.10252 0.11628 Eigenvalues --- 0.12915 0.14168 0.15177 0.15860 0.15907 Eigenvalues --- 0.15989 0.16004 0.16010 0.16017 0.16083 Eigenvalues --- 0.16358 0.17623 0.19633 0.19732 0.20939 Eigenvalues --- 0.21977 0.22271 0.22904 0.22959 0.23477 Eigenvalues --- 0.23963 0.24087 0.24375 0.24511 0.24778 Eigenvalues --- 0.24992 0.25176 0.25871 0.26391 0.27506 Eigenvalues --- 0.28987 0.29627 0.30534 0.31292 0.32327 Eigenvalues --- 0.33008 0.33926 0.34359 0.34558 0.35019 Eigenvalues --- 0.35271 0.35278 0.35355 0.35381 0.35463 Eigenvalues --- 0.35492 0.35499 0.35615 0.35758 0.35964 Eigenvalues --- 0.36014 0.36099 0.36755 0.40474 0.41940 Eigenvalues --- 0.42750 0.42988 0.44316 0.46053 0.46410 Eigenvalues --- 0.46572 0.47623 0.48092 0.48544 0.49080 Eigenvalues --- 0.49762 0.50956 0.51797 0.52659 0.53507 Eigenvalues --- 0.54207 0.56244 0.56887 0.58898 0.60357 Eigenvalues --- 0.64882 0.67227 1.31455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.11848613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45343 0.54657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 0.00000 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-0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000030 0.000004 NO Predicted change in Energy=-1.471546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736364 5.274836 7.320904 2 9 0 -1.123053 7.876827 3.772108 3 9 0 3.835526 9.718888 3.966039 4 8 0 3.139498 5.676842 4.877741 5 1 0 3.375738 5.429608 3.957687 6 7 0 5.315260 7.409266 0.968793 7 7 0 4.492603 6.003538 2.517637 8 7 0 4.995973 7.113665 3.109386 9 7 0 2.017743 7.547256 8.472105 10 7 0 -0.450954 9.375545 15.436310 11 6 0 4.704415 6.230973 1.235748 12 6 0 5.476670 7.937733 2.169084 13 6 0 4.934623 7.259107 4.554452 14 6 0 3.531350 6.986391 5.059809 15 6 0 2.381324 8.044130 4.921555 16 6 0 1.045419 7.519583 4.568106 17 6 0 0.091979 8.346713 4.105576 18 6 0 0.284480 9.777089 4.191870 19 6 0 1.559847 10.217632 4.181934 20 6 0 2.590010 9.395364 4.385763 21 6 0 3.041198 7.614134 6.291960 22 6 0 2.292244 6.927066 7.364075 23 6 0 1.092769 5.481151 8.897037 24 6 0 1.334485 6.743299 9.357973 25 6 0 0.942930 7.293598 10.668790 26 6 0 0.245026 6.523165 11.605718 27 6 0 -0.115589 7.053159 12.831521 28 6 0 0.219789 8.374861 13.142179 29 6 0 0.916639 9.154835 12.215363 30 6 0 1.272119 8.614047 10.991685 31 6 0 -0.151422 8.928556 14.411426 32 1 0 4.408207 5.522841 0.475162 33 1 0 5.924572 8.892971 2.399450 34 1 0 0.838222 6.466250 4.697953 35 1 0 -0.579162 10.397495 4.425235 36 1 0 3.648581 8.419259 6.691403 37 1 0 0.584063 4.666026 9.389162 38 1 0 -0.022892 5.497282 11.381966 39 1 0 -0.656034 6.448207 13.550120 40 1 0 1.176395 10.179118 12.456401 41 1 0 1.811854 9.211843 10.268385 42 1 0 5.280244 8.255140 4.811207 43 1 0 5.595948 6.520709 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124689 4.313862 0.981546 0.000000 6 N 7.596947 7.037689 4.062936 4.797405 4.076061 7 N 5.585628 6.051323 4.041466 2.740020 1.910635 8 N 5.634113 6.201943 2.977865 2.939053 2.486126 9 N 2.562875 5.662437 5.322119 4.204312 5.168032 10 N 9.352004 11.779282 12.249853 11.749687 12.726853 11 C 6.837592 6.565162 4.513869 4.002516 3.133133 12 C 6.900882 6.791888 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757674 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603349 2.806552 3.189199 17 C 4.741177 1.344730 3.989546 4.124539 4.394820 18 C 5.671781 2.401738 3.558695 5.043171 5.339598 19 C 5.857946 3.584032 2.339673 4.857800 5.125712 20 C 5.130547 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909082 3.875541 23 C 1.714927 6.075691 7.056619 4.514658 5.441671 24 C 2.543135 6.206953 6.646975 4.946502 5.920776 25 C 3.989144 7.223065 7.692594 6.401177 7.377799 26 C 4.705533 8.066566 9.026019 7.372917 8.336043 27 C 6.079396 9.152397 10.065494 8.703589 9.673170 28 C 6.767377 9.478898 9.953969 9.170875 10.148371 29 C 6.299370 8.779647 8.768659 8.418921 9.386890 30 C 4.984022 7.642161 7.559856 7.035239 8.002686 31 C 8.196884 10.735236 11.208322 10.596931 11.574289 32 H 7.352853 6.856088 5.488261 4.584326 3.633547 33 H 7.406261 7.251604 2.738696 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323622 2.660105 4.490082 6.026422 6.367082 36 H 3.733663 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691397 8.094053 5.282511 6.154465 38 H 4.431329 8.048759 9.365111 7.234493 8.165487 39 H 6.775211 9.892855 11.078179 9.497959 10.455023 40 H 7.123122 9.273885 8.908929 9.031077 9.981137 41 H 4.918675 7.252418 6.638667 6.581635 7.521699 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697914 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324715 14 C 4.483031 2.890094 2.442430 3.774830 11.368315 15 C 4.963401 3.794777 3.314530 3.603538 10.970622 16 C 5.585585 4.287878 4.230781 4.023355 11.126616 17 C 6.164485 5.232352 5.153829 4.838830 11.390294 18 C 6.426784 5.895002 5.519399 5.128037 11.275617 19 C 5.684568 5.397178 4.753097 5.074066 11.463569 20 C 4.800755 4.314422 3.553019 4.521193 11.461346 21 C 5.792187 4.352713 3.768340 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045155 9.752325 3.743103 4.826375 27 C 13.051637 11.345190 10.984153 4.878498 3.505834 28 C 13.232064 11.694487 11.183000 5.072195 2.591197 29 C 12.201647 10.805743 10.184603 4.220037 3.506213 30 C 10.874596 9.433756 8.845838 2.835891 4.827376 31 C 14.590998 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345162 14.520328 34 H 5.902523 4.280465 4.497731 4.099277 11.199924 35 H 7.457929 6.976288 6.602812 5.589717 11.059141 36 H 6.045342 4.895753 4.043622 2.567279 9.705363 37 H 10.040528 8.017698 8.055524 3.346329 7.734263 38 H 11.856884 9.961040 9.810059 4.102910 5.626888 39 H 13.959576 12.182852 11.891044 5.843220 3.488420 40 H 12.520679 11.278818 10.552386 4.848626 3.489105 41 H 10.099779 8.806460 8.111241 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124140 43 H 4.151366 2.778091 2.083262 5.080776 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568594 0.000000 16 C 5.114037 5.056297 3.897941 2.589579 1.478079 17 C 5.829823 5.736913 4.983531 3.819726 2.449179 18 C 6.391356 5.868027 5.300522 4.368464 2.816441 19 C 5.870415 4.958932 4.503416 3.885667 2.438437 20 C 4.940311 3.920607 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291936 10.882149 8.500252 7.339171 7.180191 27 C 12.584529 12.072423 9.698295 8.585111 8.353691 28 C 12.902373 12.175168 9.860205 8.844151 8.506485 29 C 11.976984 11.099682 8.855932 7.920910 7.521875 30 C 10.613105 9.796629 7.529128 6.552903 6.196904 31 C 14.298762 13.510444 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484127 4.174892 2.766663 2.218302 35 H 7.446403 6.914749 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882283 38 H 11.217463 11.003553 8.619509 7.404036 7.348714 39 H 13.432251 13.013713 10.622385 9.482047 9.285723 40 H 12.407168 11.372997 9.224508 8.393384 7.923631 41 H 9.941883 8.980697 6.798081 5.919339 5.502404 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647630 22 C 3.118187 4.180237 4.713453 4.635758 3.879627 23 C 4.785090 5.671959 6.422383 6.699598 6.157466 24 C 4.860967 5.630490 6.082352 6.238041 5.773444 25 C 6.105728 6.701413 6.967910 7.142119 6.826912 26 C 7.152724 7.720160 8.096587 8.395857 8.116418 27 C 8.357602 8.823745 9.067713 9.361428 9.172623 28 C 8.656090 9.037551 9.059717 9.245407 9.128757 29 C 7.821200 8.191566 8.072376 8.128913 8.010035 30 C 6.520092 6.991615 6.968901 7.001927 6.781261 31 C 10.015417 10.325131 10.263983 10.451444 10.404196 32 H 5.661053 6.307455 6.994117 6.625284 5.796126 33 H 5.513202 6.101509 5.983734 4.897224 3.913712 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718332 37 H 5.621230 6.458009 7.295517 7.673833 7.171086 38 H 7.187466 7.815260 8.373094 8.753698 8.424319 39 H 9.204312 9.662466 9.977117 10.338356 10.159133 40 H 8.325592 8.618001 8.322236 8.283436 8.230904 41 H 5.995361 6.456519 6.290979 6.174140 5.936704 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071602 4.320592 4.694552 6.028795 35 H 4.933434 5.378255 6.852941 6.430170 7.136730 36 H 1.084755 2.125742 4.475430 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207073 7.351744 43 H 3.058583 4.074479 6.036185 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247121 13.642954 12.775553 11.401222 33 H 11.073780 12.194120 12.174532 11.022709 9.774948 34 H 6.933422 8.210307 8.679298 7.984115 6.664260 35 H 8.200552 9.058980 8.984124 8.029178 7.051680 36 H 6.271352 7.330502 7.305553 6.206344 4.917107 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740904 9.748212 8.641298 7.375106 43 H 8.490003 9.696147 9.919909 8.982813 7.668610 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069454 5.609526 6.086300 0.000000 35 H 10.102710 8.014935 6.976099 4.187844 0.000000 36 H 8.619639 6.899849 4.881127 3.960581 5.188713 37 H 6.628215 9.737434 9.759313 5.031188 7.670945 38 H 4.579060 11.772581 11.295513 6.808557 8.527463 39 H 2.673688 14.051953 13.176444 8.977415 9.943153 40 H 2.673786 13.254268 11.195607 8.607745 8.223703 41 H 4.593419 10.782255 8.884609 6.286172 6.423794 42 H 11.050824 5.198768 2.576540 4.790043 6.250704 43 H 11.275521 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334072 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098361 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882787 10.717883 8.887759 43 H 3.195255 6.906440 8.553764 10.580833 9.396935 41 42 43 41 H 0.000000 42 H 6.536498 0.000000 43 H 7.011973 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813982736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000023 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2334. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2713 1294. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1676 193. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000933 0.000000165 -0.000000508 2 9 0.000000653 0.000001923 -0.000000464 3 9 0.000001073 -0.000000186 0.000000775 4 8 -0.000000475 -0.000000044 -0.000000172 5 1 -0.000000378 0.000000096 -0.000000236 6 7 0.000000834 -0.000000125 0.000000497 7 7 0.000000131 -0.000000088 0.000000073 8 7 0.000000428 -0.000000359 0.000000366 9 7 -0.000000218 -0.000000289 -0.000000140 10 7 -0.000000640 -0.000000668 -0.000000189 11 6 0.000000393 0.000000147 0.000000097 12 6 0.000000909 -0.000000378 0.000000596 13 6 0.000000270 -0.000000637 0.000000387 14 6 0.000000044 -0.000000139 0.000000092 15 6 0.000000541 0.000000491 -0.000000044 16 6 0.000000336 0.000000882 -0.000000182 17 6 0.000000688 0.000001343 -0.000000170 18 6 0.000001247 0.000001160 0.000000103 19 6 0.000001659 0.000000770 0.000000441 20 6 0.000001294 0.000000357 0.000000345 21 6 0.000000091 -0.000000297 0.000000329 22 6 -0.000000316 -0.000000081 -0.000000150 23 6 -0.000001173 -0.000000021 -0.000000551 24 6 -0.000000770 -0.000000142 -0.000000251 25 6 -0.000000729 -0.000000249 -0.000000215 26 6 -0.000001137 -0.000000163 -0.000000534 27 6 -0.000001177 -0.000000491 -0.000000547 28 6 -0.000000630 -0.000000512 -0.000000351 29 6 -0.000000160 -0.000000435 -0.000000097 30 6 -0.000000272 -0.000000446 0.000000037 31 6 -0.000000837 -0.000000364 0.000000342 32 1 0.000000225 0.000000381 -0.000000030 33 1 0.000001244 -0.000000597 0.000000855 34 1 -0.000000075 0.000000946 -0.000000434 35 1 0.000001468 0.000001611 0.000000121 36 1 0.000000353 -0.000000546 0.000000364 37 1 -0.000001559 0.000000123 -0.000000816 38 1 -0.000001507 -0.000000009 -0.000000724 39 1 -0.000001502 -0.000000202 -0.000000626 40 1 0.000000078 -0.000000644 0.000000351 41 1 0.000000047 -0.000000499 0.000000275 42 1 0.000000607 -0.000000812 0.000000634 43 1 -0.000000124 -0.000000971 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000068 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 66 67 76 DE= -3.46D-11 DEPred=-1.47D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00073 0.00214 0.00286 0.00616 Eigenvalues --- 0.01117 0.01320 0.01506 0.01598 0.01754 Eigenvalues --- 0.01842 0.01878 0.01904 0.01950 0.02055 Eigenvalues --- 0.02107 0.02118 0.02166 0.02177 0.02197 Eigenvalues --- 0.02215 0.02234 0.02237 0.02322 0.02368 Eigenvalues --- 0.02447 0.02494 0.02548 0.02578 0.02625 Eigenvalues --- 0.02812 0.03444 0.03675 0.04540 0.05442 Eigenvalues --- 0.05650 0.05830 0.06364 0.06564 0.06872 Eigenvalues --- 0.07511 0.07708 0.09144 0.10188 0.11943 Eigenvalues --- 0.13111 0.13878 0.15268 0.15880 0.15887 Eigenvalues --- 0.15956 0.16001 0.16011 0.16022 0.16046 Eigenvalues --- 0.16390 0.17627 0.18999 0.19648 0.20861 Eigenvalues --- 0.21966 0.22168 0.22833 0.22943 0.23656 Eigenvalues --- 0.24029 0.24192 0.24462 0.24635 0.24976 Eigenvalues --- 0.25134 0.25305 0.25758 0.26292 0.27532 Eigenvalues --- 0.29142 0.29557 0.30796 0.30975 0.32619 Eigenvalues --- 0.32984 0.33763 0.34459 0.34638 0.35017 Eigenvalues --- 0.35252 0.35285 0.35365 0.35385 0.35473 Eigenvalues --- 0.35497 0.35515 0.35651 0.35797 0.36008 Eigenvalues --- 0.36014 0.36121 0.37109 0.39880 0.41321 Eigenvalues --- 0.42754 0.43400 0.43914 0.46060 0.46615 Eigenvalues --- 0.46835 0.47617 0.47916 0.48799 0.49619 Eigenvalues --- 0.50231 0.50982 0.51788 0.52812 0.54013 Eigenvalues --- 0.54682 0.56234 0.57037 0.58887 0.60521 Eigenvalues --- 0.64896 0.67695 1.28514 Eigenvalue 1 is 5.47D-05 Eigenvector: D24 D25 D23 D21 D22 1 0.36370 0.36319 0.33401 0.21264 0.21213 D78 D20 D76 D77 D75 1 -0.19180 0.18295 -0.18248 -0.17320 -0.16389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.00553780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36705 0.63295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 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0.00000 0.00000 D92 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.249910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274828 7.320909 2 9 0 -1.123053 7.876859 3.772138 3 9 0 3.835541 9.718882 3.966041 4 8 0 3.139492 5.676840 4.877736 5 1 0 3.375727 5.429607 3.957680 6 7 0 5.315248 7.409261 0.968785 7 7 0 4.492591 6.003533 2.517628 8 7 0 4.995968 7.113656 3.109378 9 7 0 2.017749 7.547252 8.472105 10 7 0 -0.450987 9.375555 15.436292 11 6 0 4.704399 6.230970 1.235739 12 6 0 5.476665 7.937724 2.169075 13 6 0 4.934626 7.259095 4.554444 14 6 0 3.531353 6.986385 5.059807 15 6 0 2.381333 8.044132 4.921561 16 6 0 1.045423 7.519596 4.568119 17 6 0 0.091985 8.346735 4.105600 18 6 0 0.284498 9.777110 4.191898 19 6 0 1.559868 10.217643 4.181954 20 6 0 2.590026 9.395366 4.385772 21 6 0 3.041211 7.614127 6.291963 22 6 0 2.292255 6.927060 7.364077 23 6 0 1.092782 5.481144 8.897039 24 6 0 1.334492 6.743295 9.357973 25 6 0 0.942930 7.293595 10.668787 26 6 0 0.245059 6.523150 11.605729 27 6 0 -0.115565 7.053146 12.831528 28 6 0 0.219771 8.374864 13.142169 29 6 0 0.916590 9.154850 12.215339 30 6 0 1.272079 8.614059 10.991664 31 6 0 -0.151450 8.928561 14.411412 32 1 0 4.408185 5.522841 0.475152 33 1 0 5.924573 8.892960 2.399442 34 1 0 0.838219 6.466264 4.697964 35 1 0 -0.579138 10.397521 4.425272 36 1 0 3.648601 8.419247 6.691405 37 1 0 0.584076 4.666019 9.389165 38 1 0 -0.022825 5.497255 11.381992 39 1 0 -0.655985 6.448185 13.550138 40 1 0 1.176314 10.179144 12.456363 41 1 0 1.811790 9.211864 10.268355 42 1 0 5.280254 8.255125 4.811200 43 1 0 5.595948 6.520691 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247924 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845950 4.922572 4.201640 0.000000 5 H 3.744692 5.124694 4.313859 0.981546 0.000000 6 N 7.596945 7.037695 4.062933 4.797405 4.076060 7 N 5.585625 6.051331 4.041465 2.740021 1.910635 8 N 5.634109 6.201947 2.977862 2.939053 2.486126 9 N 2.562875 5.662416 5.322120 4.204312 5.168032 10 N 9.352004 11.779230 12.249852 11.749687 12.726853 11 C 6.837590 6.565171 4.513867 4.002516 3.133133 12 C 6.900879 6.791892 3.015774 4.232118 3.728767 13 C 4.671125 6.139145 2.757673 2.414654 2.476554 14 C 3.356178 4.910654 2.958951 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958653 16 C 3.618599 2.337415 3.603348 2.806553 3.189202 17 C 4.741188 1.344730 3.989546 4.124540 4.394823 18 C 5.671791 2.401738 3.558696 5.043171 5.339601 19 C 5.857953 3.584032 2.339673 4.857800 5.125713 20 C 5.130553 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874386 3.235872 2.400579 3.214484 22 C 1.743768 5.046629 4.660757 2.909081 3.875541 23 C 1.714927 6.075688 7.056621 4.514656 5.441669 24 C 2.543135 6.206935 6.646977 4.946501 5.920775 25 C 3.989144 7.223036 7.692596 6.401176 7.377799 26 C 4.705532 8.066561 9.026024 7.372916 8.336041 27 C 6.079395 9.152381 10.065498 8.703587 9.673168 28 C 6.767377 9.478853 9.953970 9.170876 10.148371 29 C 6.299370 8.779580 8.768656 8.418923 9.386890 30 C 4.984022 7.642099 7.559852 7.035241 8.002687 31 C 8.196883 10.735187 11.208322 10.596932 11.574289 32 H 7.352852 6.856100 5.488259 4.584326 3.633547 33 H 7.406258 7.251605 2.738692 4.923621 4.573788 34 H 3.017624 2.587184 4.483210 2.439542 2.839300 35 H 6.323632 2.660105 4.490082 6.026422 6.367085 36 H 3.733661 5.620051 3.025162 3.327068 4.060254 37 H 2.444614 6.691395 8.094055 5.282509 6.154463 38 H 4.431329 8.048782 9.365119 7.234490 8.165485 39 H 6.775211 9.892853 11.078186 9.497957 10.455021 40 H 7.123122 9.273800 8.908923 9.031080 9.981139 41 H 4.918676 7.252336 6.638660 6.581638 7.521701 42 H 5.266862 6.498082 2.223528 3.351841 3.512730 43 H 4.665755 6.966126 3.798174 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149523 0.000000 10 N 15.697916 14.237324 13.665223 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602174 13 C 3.608930 2.433197 1.453661 4.892777 12.324725 14 C 4.483031 2.890095 2.442431 3.774831 11.368317 15 C 4.963402 3.794779 3.314529 3.603532 10.970611 16 C 5.585588 4.287882 4.230783 4.023343 11.126590 17 C 6.164490 5.232359 5.153832 4.838812 11.390254 18 C 6.426789 5.895007 5.519401 5.128021 11.275575 19 C 5.684571 5.397182 4.753097 5.074055 11.463542 20 C 4.800755 4.314423 3.553018 4.521188 11.461333 21 C 5.792188 4.352714 3.768341 2.409350 9.945695 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187169 7.247653 7.169169 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983638 8.579287 2.458656 5.385784 26 C 11.816793 10.045154 9.752324 3.743103 4.826376 27 C 13.051637 11.345190 10.984154 4.878498 3.505836 28 C 13.232066 11.694489 11.183005 5.072195 2.591197 29 C 12.201649 10.805747 10.184612 4.220038 3.506212 30 C 10.874597 9.433760 8.845846 2.835891 4.827375 31 C 14.591000 13.099046 12.550927 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345164 14.520335 34 H 5.902525 4.280469 4.497732 4.099264 11.199899 35 H 7.457934 6.976294 6.602814 5.589697 11.059088 36 H 6.045342 4.895754 4.043622 2.567284 9.705370 37 H 10.040526 8.017696 8.055523 3.346330 7.734263 38 H 11.856883 9.961036 9.810055 4.102910 5.626889 39 H 13.959576 12.182850 11.891043 5.843221 3.488423 40 H 12.520682 11.278824 10.552398 4.848626 3.489104 41 H 10.099782 8.806466 8.111252 2.457614 5.643982 42 H 3.934574 3.309162 2.068808 4.954517 12.124152 43 H 4.151366 2.778090 2.083262 5.080783 12.382868 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143498 2.696360 1.568593 0.000000 16 C 5.114042 5.056299 3.897941 2.589579 1.478079 17 C 5.829831 5.736915 4.983531 3.819726 2.449178 18 C 6.391362 5.868028 5.300521 4.368464 2.816441 19 C 5.870419 4.958932 4.503415 3.885667 2.438437 20 C 4.940312 3.920606 3.176358 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616972 2.687316 23 C 8.503032 8.397543 6.064570 4.789231 4.902418 24 C 8.808486 8.382393 6.025023 4.833169 4.740233 25 C 10.210790 9.654779 7.302056 6.185061 5.971844 26 C 11.291935 10.882149 8.500252 7.339170 7.180193 27 C 12.584529 12.072424 9.698297 8.585111 8.353690 28 C 12.902374 12.175172 9.860214 8.844152 8.506476 29 C 11.976985 11.099689 8.855947 7.920913 7.521859 30 C 10.613106 9.796635 7.529142 6.552906 6.196888 31 C 14.298763 13.510449 11.216733 10.236582 9.861769 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431268 34 H 5.195163 5.484128 4.174892 2.766663 2.218302 35 H 7.446410 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208852 37 H 9.268468 9.315105 7.001846 5.728341 5.882284 38 H 11.217462 11.003550 8.619501 7.404034 7.348723 39 H 13.432250 13.013713 10.622383 9.482046 9.285726 40 H 12.407170 11.373006 9.224528 8.393388 7.923610 41 H 9.941885 8.980706 6.798102 5.919344 5.502380 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663989 2.647630 22 C 3.118183 4.180231 4.713448 4.635756 3.879626 23 C 4.785089 5.671957 6.422383 6.699599 6.157468 24 C 4.860957 5.630476 6.082339 6.238034 5.773442 25 C 6.105713 6.701391 6.967889 7.142106 6.826906 26 C 7.152723 7.720158 8.096586 8.395859 8.116421 27 C 8.357595 8.823734 9.067703 9.361424 9.172623 28 C 8.656068 9.037516 9.059682 9.245386 9.128747 29 C 7.821165 8.191513 8.072320 8.128875 8.010016 30 C 6.520058 6.991564 6.968847 7.001890 6.781242 31 C 10.015393 10.325093 10.263945 10.451419 10.404185 32 H 5.661058 6.307464 6.994126 6.625289 5.796128 33 H 5.513202 6.101509 5.983733 4.897222 3.913709 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405510 3.727516 2.718332 37 H 5.621230 6.458009 7.295518 7.673835 7.171088 38 H 7.187481 7.815280 8.373115 8.753716 8.424331 39 H 9.204313 9.662467 9.977120 10.338361 10.159138 40 H 8.325546 8.617931 8.322161 8.283384 8.230876 41 H 5.995313 6.456449 6.290903 6.174086 5.936675 42 H 4.305100 5.236830 5.259045 4.253081 2.952704 43 H 4.680181 5.869720 6.284264 5.536249 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953612 3.762284 2.420079 30 C 5.120243 4.128694 3.772898 2.484472 1.398646 31 C 8.823054 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342089 9.051068 9.478481 10.911176 33 H 5.010080 6.458025 8.786664 8.608777 9.785540 34 H 2.951541 3.071597 4.320590 4.694541 6.028779 35 H 4.933432 5.378250 6.852940 6.430155 7.136703 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207077 7.351751 43 H 3.058582 4.074479 6.036183 6.089155 7.363570 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642953 12.775551 11.401220 33 H 11.073780 12.194122 12.174538 11.022718 9.774956 34 H 6.933419 8.210299 8.679276 7.984082 6.664227 35 H 8.200550 9.058968 8.984080 8.029108 7.051614 36 H 6.271353 7.330504 7.305560 6.206355 4.917117 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143683 1.082514 42 H 8.632413 9.740907 9.748223 8.641315 7.375122 43 H 8.490001 9.696149 9.919924 8.982839 7.668634 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461305 4.166536 0.000000 34 H 10.069430 5.609531 6.086300 0.000000 35 H 10.102661 8.014945 6.976098 4.187845 0.000000 36 H 8.619646 6.899850 4.881127 3.960580 5.188709 37 H 6.628214 9.737432 9.759312 5.031187 7.670946 38 H 4.579060 11.772581 11.295510 6.808569 8.527488 39 H 2.673689 14.051952 13.176445 8.977414 9.943156 40 H 2.673786 13.254266 11.195619 8.607702 8.223608 41 H 4.593418 10.782253 8.884620 6.286129 6.423702 42 H 11.050836 5.198769 2.576540 4.790043 6.250702 43 H 11.275538 4.796828 3.545798 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634682 2.242909 0.000000 39 H 8.334073 4.693353 2.450718 0.000000 40 H 6.514920 6.336639 4.950988 4.298106 0.000000 41 H 4.098376 4.790090 4.290025 4.949539 2.475245 42 H 2.494874 7.476197 8.882780 10.717882 8.887783 43 H 3.195254 6.906437 8.553750 10.580829 9.396969 41 42 43 41 H 0.000000 42 H 6.536522 0.000000 43 H 7.012009 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818312472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000014 0.000014 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 0.000000080 -0.000000556 2 9 0.000000565 0.000001882 -0.000000479 3 9 0.000001525 0.000000099 0.000000582 4 8 -0.000000387 0.000000088 -0.000000215 5 1 -0.000000368 0.000000051 -0.000000264 6 7 0.000000891 -0.000000094 0.000000516 7 7 0.000000134 -0.000000055 0.000000010 8 7 0.000000446 -0.000000324 0.000000460 9 7 -0.000000288 -0.000000273 0.000000023 10 7 -0.000000590 -0.000000885 -0.000000478 11 6 0.000000313 0.000000040 0.000000090 12 6 0.000000933 -0.000000379 0.000000618 13 6 0.000000212 -0.000000644 0.000000416 14 6 0.000000076 -0.000000186 0.000000098 15 6 0.000000368 0.000000046 0.000000237 16 6 0.000000365 0.000000913 -0.000000208 17 6 0.000000913 0.000001410 -0.000000184 18 6 0.000001349 0.000001293 0.000000143 19 6 0.000001238 0.000000874 0.000000366 20 6 0.000000975 0.000000239 0.000000529 21 6 0.000000076 -0.000000174 0.000000036 22 6 -0.000000232 -0.000000193 -0.000000076 23 6 -0.000001066 0.000000073 -0.000000588 24 6 -0.000000749 -0.000000098 -0.000000318 25 6 -0.000000715 -0.000000241 -0.000000262 26 6 -0.000001153 -0.000000101 -0.000000568 27 6 -0.000001163 -0.000000162 -0.000000466 28 6 -0.000000762 -0.000000533 -0.000000101 29 6 -0.000000254 -0.000000568 0.000000182 30 6 -0.000000263 -0.000000545 0.000000032 31 6 -0.000000708 -0.000000239 0.000000237 32 1 0.000000227 0.000000360 -0.000000061 33 1 0.000001234 -0.000000610 0.000000862 34 1 -0.000000090 0.000000992 -0.000000436 35 1 0.000001559 0.000001528 0.000000085 36 1 0.000000340 -0.000000498 0.000000440 37 1 -0.000001556 0.000000128 -0.000000821 38 1 -0.000001575 -0.000000030 -0.000000786 39 1 -0.000001542 -0.000000160 -0.000000678 40 1 0.000000137 -0.000000706 0.000000368 41 1 0.000000126 -0.000000519 0.000000238 42 1 0.000000600 -0.000000854 0.000000641 43 1 -0.000000073 -0.000001025 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000064 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 28 66 67 77 DE= 3.50D-11 DEPred=-3.25D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00075 0.00147 0.00341 0.00525 Eigenvalues --- 0.01142 0.01293 0.01507 0.01577 0.01639 Eigenvalues --- 0.01843 0.01866 0.01948 0.01965 0.02047 Eigenvalues --- 0.02113 0.02118 0.02152 0.02173 0.02195 Eigenvalues --- 0.02217 0.02234 0.02236 0.02279 0.02370 Eigenvalues --- 0.02393 0.02443 0.02548 0.02572 0.02648 Eigenvalues --- 0.02866 0.03139 0.03729 0.04760 0.05468 Eigenvalues --- 0.05551 0.05859 0.06302 0.06626 0.06960 Eigenvalues --- 0.07489 0.07772 0.09217 0.10445 0.12011 Eigenvalues --- 0.13064 0.14273 0.15134 0.15885 0.15910 Eigenvalues --- 0.15986 0.16002 0.16009 0.16023 0.16088 Eigenvalues --- 0.16378 0.17616 0.19500 0.19674 0.21031 Eigenvalues --- 0.21913 0.22227 0.22804 0.23021 0.23532 Eigenvalues --- 0.24044 0.24241 0.24367 0.24487 0.24990 Eigenvalues --- 0.25073 0.25193 0.25808 0.26358 0.27468 Eigenvalues --- 0.28993 0.29728 0.30212 0.30954 0.32310 Eigenvalues --- 0.32997 0.33461 0.34420 0.34595 0.35017 Eigenvalues --- 0.35258 0.35325 0.35358 0.35386 0.35459 Eigenvalues --- 0.35487 0.35492 0.35629 0.35783 0.35967 Eigenvalues --- 0.36010 0.36097 0.36738 0.40230 0.41775 Eigenvalues --- 0.42752 0.43115 0.43731 0.46050 0.46374 Eigenvalues --- 0.46829 0.47459 0.47906 0.48636 0.49532 Eigenvalues --- 0.49761 0.50718 0.51826 0.52559 0.53712 Eigenvalues --- 0.54356 0.56384 0.56927 0.58913 0.60416 Eigenvalues --- 0.64849 0.66683 1.32969 Eigenvalue 1 is 7.72D-05 Eigenvector: D85 D87 D86 D88 D57 1 0.37137 0.35901 0.32815 0.31578 -0.23024 D53 D58 D51 D54 D52 1 -0.22447 -0.21643 0.21438 -0.21067 0.18651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.25113275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56670 0.43330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 D92 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D93 -3.14136 0.00000 0.00000 -0.00001 -0.00001 -3.14137 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D100 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00023 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.844236D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736376 5.274832 7.320905 2 9 0 -1.123055 7.876870 3.772142 3 9 0 3.835540 9.718884 3.966030 4 8 0 3.139492 5.676840 4.877738 5 1 0 3.375728 5.429603 3.957684 6 7 0 5.315242 7.409258 0.968785 7 7 0 4.492591 6.003529 2.517630 8 7 0 4.995972 7.113651 3.109379 9 7 0 2.017756 7.547251 8.472106 10 7 0 -0.451011 9.375553 15.436285 11 6 0 4.704393 6.230968 1.235739 12 6 0 5.476667 7.937719 2.169075 13 6 0 4.934629 7.259091 4.554445 14 6 0 3.531354 6.986386 5.059806 15 6 0 2.381336 8.044130 4.921554 16 6 0 1.045424 7.519598 4.568111 17 6 0 0.091985 8.346741 4.105603 18 6 0 0.284499 9.777116 4.191913 19 6 0 1.559870 10.217646 4.181966 20 6 0 2.590028 9.395367 4.385770 21 6 0 3.041209 7.614130 6.291960 22 6 0 2.292257 6.927061 7.364075 23 6 0 1.092786 5.481144 8.897039 24 6 0 1.334500 6.743293 9.357974 25 6 0 0.942938 7.293593 10.668789 26 6 0 0.245071 6.523146 11.605733 27 6 0 -0.115558 7.053144 12.831529 28 6 0 0.219767 8.374865 13.142166 29 6 0 0.916583 9.154852 12.215334 30 6 0 1.272078 8.614060 10.991663 31 6 0 -0.151462 8.928565 14.411405 32 1 0 4.408173 5.522840 0.475153 33 1 0 5.924576 8.892954 2.399441 34 1 0 0.838220 6.466264 4.697946 35 1 0 -0.579135 10.397526 4.425298 36 1 0 3.648593 8.419254 6.691402 37 1 0 0.584079 4.666019 9.389164 38 1 0 -0.022805 5.497249 11.381998 39 1 0 -0.655976 6.448182 13.550140 40 1 0 1.176298 10.179150 12.456355 41 1 0 1.811785 9.211867 10.268352 42 1 0 5.280260 8.255120 4.811201 43 1 0 5.595948 6.520686 5.014215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950737 5.293229 0.000000 4 O 2.845946 4.922579 4.201644 0.000000 5 H 3.744687 5.124704 4.313864 0.981547 0.000000 6 N 7.596939 7.037695 4.062926 4.797403 4.076060 7 N 5.585622 6.051338 4.041465 2.740021 1.910636 8 N 5.634107 6.201955 2.977866 2.939054 2.486127 9 N 2.562875 5.662420 5.322128 4.204309 5.168030 10 N 9.352003 11.779215 12.249863 11.749685 12.726851 11 C 6.837584 6.565172 4.513862 4.002515 3.133132 12 C 6.900876 6.791896 3.015773 4.232117 3.728768 13 C 4.671124 6.139152 2.757682 2.414654 2.476555 14 C 3.356178 4.910659 2.958956 1.378991 1.913757 15 C 3.720466 3.691867 2.415064 2.486118 2.958651 16 C 3.618599 2.337415 3.603347 2.806554 3.189203 17 C 4.741183 1.344730 3.989544 4.124544 4.394831 18 C 5.671781 2.401738 3.558695 5.043174 5.339609 19 C 5.857943 3.584030 2.339672 4.857800 5.125719 20 C 5.130550 4.058246 1.353567 3.790961 4.065447 21 C 2.869430 4.874384 3.235878 2.400578 3.214484 22 C 1.743768 5.046630 4.660763 2.909077 3.875538 23 C 1.714927 6.075692 7.056628 4.514652 5.441665 24 C 2.543135 6.206939 6.646985 4.946497 5.920771 25 C 3.989144 7.223038 7.692604 6.401173 7.377795 26 C 4.705532 8.066565 9.026033 7.372911 8.336036 27 C 6.079395 9.152380 10.065507 8.703583 9.673164 28 C 6.767377 9.478845 9.953978 9.170872 10.148368 29 C 6.299370 8.779570 8.768664 8.418920 9.386888 30 C 4.984022 7.642093 7.559860 7.035238 8.002685 31 C 8.196883 10.735174 11.208330 10.596929 11.574286 32 H 7.352845 6.856099 5.488252 4.584324 3.633546 33 H 7.406256 7.251610 2.738692 4.923621 4.573789 34 H 3.017633 2.587184 4.483209 2.439543 2.839296 35 H 6.323617 2.660106 4.490082 6.026422 6.367092 36 H 3.733663 5.620043 3.025168 3.327070 4.060257 37 H 2.444615 6.691398 8.094061 5.282505 6.154458 38 H 4.431328 8.048792 9.365127 7.234485 8.165479 39 H 6.775210 9.892854 11.078194 9.497953 10.455016 40 H 7.123122 9.273784 8.908930 9.031077 9.981137 41 H 4.918676 7.252326 6.638668 6.581636 7.521699 42 H 5.266862 6.498089 2.223541 3.351841 3.512731 43 H 4.665754 6.966132 3.798184 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247609 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197090 6.630511 6.149522 0.000000 10 N 15.697915 14.237324 13.665226 7.611654 0.000000 11 C 1.353798 1.319027 2.091572 7.830430 15.431205 12 C 1.321373 2.197951 1.339525 7.200328 14.602177 13 C 3.608930 2.433198 1.453662 4.892775 12.324729 14 C 4.483027 2.890094 2.442430 3.774830 11.368318 15 C 4.963392 3.794774 3.314527 3.603540 10.970617 16 C 5.585578 4.287879 4.230783 4.023353 11.126593 17 C 6.164489 5.232365 5.153839 4.838814 11.390243 18 C 6.426795 5.895017 5.519411 5.128014 11.275554 19 C 5.684576 5.397190 4.753107 5.074049 11.463527 20 C 4.800751 4.314425 3.553022 4.521191 11.461334 21 C 5.792184 4.352714 3.768342 2.409349 9.945696 22 C 7.090183 5.402075 5.044534 1.299122 8.870242 23 C 9.187164 7.247650 7.169167 2.303245 7.766045 24 C 9.309582 7.570410 7.251791 1.377661 6.860226 25 C 10.640512 8.983635 8.579285 2.458656 5.385783 26 C 11.816789 10.045151 9.752322 3.743103 4.826374 27 C 13.051633 11.345187 10.984152 4.878498 3.505832 28 C 13.232062 11.694487 11.183005 5.072195 2.591197 29 C 12.201647 10.805746 10.184613 4.220038 3.506215 30 C 10.874595 9.433759 8.845847 2.835892 4.827377 31 C 14.590997 13.099044 12.550927 6.472156 1.157543 32 H 2.150585 2.099976 3.132944 8.588574 16.195386 33 H 2.149283 3.226969 2.128905 7.345163 14.520341 34 H 5.902509 4.280460 4.497728 4.099283 11.199910 35 H 7.457943 6.976304 6.602824 5.589684 11.059054 36 H 6.045342 4.895757 4.043627 2.567280 9.705371 37 H 10.040521 8.017692 8.055520 3.346330 7.734260 38 H 11.856877 9.961032 9.810051 4.102910 5.626885 39 H 13.959571 12.182847 11.891041 5.843221 3.488417 40 H 12.520680 11.278824 10.552400 4.848627 3.489109 41 H 10.099780 8.806466 8.111254 2.457614 5.643985 42 H 3.934574 3.309162 2.068809 4.954516 12.124159 43 H 4.151369 2.778091 2.083262 5.080778 12.382872 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481933 2.538569 0.000000 14 C 4.070646 3.611869 1.516224 0.000000 15 C 4.719045 4.143493 2.696360 1.568591 0.000000 16 C 5.114032 5.056294 3.897944 2.589581 1.478079 17 C 5.829831 5.736919 4.983537 3.819729 2.449179 18 C 6.391369 5.868037 5.300527 4.368464 2.816441 19 C 5.870424 4.958941 4.503419 3.885665 2.438435 20 C 4.940309 3.920606 3.176362 2.672753 1.468488 21 C 5.499517 4.799411 2.594234 1.467143 1.580616 22 C 6.622647 6.176562 3.871226 2.616972 2.687320 23 C 8.503027 8.397540 6.064567 4.789231 4.902422 24 C 8.808482 8.382390 6.025020 4.833168 4.740239 25 C 10.210786 9.654777 7.302053 6.185060 5.971851 26 C 11.291930 10.882147 8.500248 7.339170 7.180199 27 C 12.584524 12.072422 9.698295 8.585110 8.353696 28 C 12.902370 12.175172 9.860214 8.844152 8.506481 29 C 11.976983 11.099689 8.855948 7.920913 7.521864 30 C 10.613103 9.796634 7.529142 6.552906 6.196894 31 C 14.298760 13.510450 11.216734 10.236582 9.861773 32 H 1.080594 3.137307 4.464566 4.891812 5.498678 33 H 3.151066 1.079891 2.879852 4.054634 4.431265 34 H 5.195146 5.484119 4.174893 2.766666 2.218303 35 H 7.446419 6.914761 6.345710 5.379089 3.814332 36 H 5.972233 4.901548 2.750718 2.174618 2.208851 37 H 9.268462 9.315102 7.001844 5.728340 5.882288 38 H 11.217456 11.003546 8.619496 7.404032 7.348730 39 H 13.432245 13.013711 10.622380 9.482045 9.285732 40 H 12.407168 11.373008 9.224531 8.393389 7.923613 41 H 9.941882 8.980706 6.798103 5.919344 5.502385 42 H 4.148824 2.668361 1.085107 2.174893 2.908686 43 H 3.893031 3.180728 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723661 2.344948 1.333756 0.000000 21 C 2.638893 3.743635 4.085115 3.663979 2.647627 22 C 3.118190 4.180231 4.713440 4.635748 3.879627 23 C 4.785098 5.671958 6.422377 6.699592 6.157469 24 C 4.860967 5.630479 6.082333 6.238027 5.773444 25 C 6.105723 6.701391 6.967880 7.142098 6.826909 26 C 7.152734 7.720160 8.096580 8.395852 8.116424 27 C 8.357604 8.823732 9.067692 9.361414 9.172625 28 C 8.656073 9.037510 9.059665 9.245372 9.128747 29 C 7.821169 8.191504 8.072300 8.128859 8.010015 30 C 6.520064 6.991559 6.968831 7.001877 6.781242 31 C 10.015396 10.325083 10.263923 10.451402 10.404183 32 H 5.661045 6.307462 6.994130 6.625293 5.796123 33 H 5.513199 6.101513 5.983742 4.897231 3.913711 34 H 1.081342 2.108063 3.394763 3.854851 3.427233 35 H 3.307878 2.181358 1.088687 2.160303 3.324076 36 H 3.477677 4.397849 4.405493 3.727499 2.718325 37 H 5.621237 6.458010 7.295511 7.673828 7.171089 38 H 7.187494 7.815286 8.373113 8.753712 8.424335 39 H 9.204322 9.662466 9.977109 10.338352 10.159140 40 H 8.325548 8.617918 8.322136 8.283364 8.230874 41 H 5.995317 6.456440 6.290884 6.174070 5.936674 42 H 4.305104 5.236837 5.259051 4.253087 2.952711 43 H 4.680183 5.869725 6.284267 5.536252 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023476 2.507537 1.399454 27 C 7.283258 5.975494 4.405848 3.776806 2.419851 28 C 7.447454 6.306955 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128695 3.772898 2.484472 1.398646 31 C 8.823053 7.722865 6.621261 5.702689 4.228241 32 H 6.330666 7.342084 9.051061 9.478475 10.911171 33 H 5.010080 6.458024 8.786662 8.608776 9.785540 34 H 2.951548 3.071612 4.320607 4.694560 6.028798 35 H 4.933418 5.378237 6.852927 6.430141 7.136686 36 H 1.084755 2.125742 4.475430 3.908257 4.940373 37 H 4.931685 3.482983 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723935 2.737075 2.160598 39 H 8.228596 6.869411 5.064058 4.650091 3.401975 40 H 6.932314 6.144328 5.894656 4.629266 3.402394 41 H 4.458243 3.726394 4.039276 2.674031 2.143599 42 H 2.759866 4.148381 6.474871 6.207075 7.351750 43 H 3.058585 4.074477 6.036178 6.089149 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247114 13.642947 12.775546 11.401216 33 H 11.073779 12.194121 12.174539 11.022720 9.774958 34 H 6.933439 8.210316 8.679290 7.984095 6.664242 35 H 8.200536 9.058947 8.984052 8.029077 7.051588 36 H 6.271350 7.330502 7.305557 6.206352 4.917114 37 H 2.911533 4.247085 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740906 9.748225 8.641318 7.375124 43 H 8.489994 9.696145 9.919924 8.982840 7.668634 31 32 33 34 35 31 C 0.000000 32 H 15.053517 0.000000 33 H 13.461307 4.166537 0.000000 34 H 10.069443 5.609510 6.086294 0.000000 35 H 10.102628 8.014952 6.976108 4.187846 0.000000 36 H 8.619644 6.899850 4.881129 3.960585 5.188687 37 H 6.628214 9.737425 9.759310 5.031202 7.670933 38 H 4.579060 11.772574 11.295508 6.808590 8.527479 39 H 2.673689 14.051945 13.176444 8.977432 9.943137 40 H 2.673786 13.254262 11.195623 8.607713 8.223571 41 H 4.593418 10.782249 8.884622 6.286142 6.423672 42 H 11.050839 5.198770 2.576541 4.790047 6.250706 43 H 11.275539 4.796832 3.545800 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634679 2.242908 0.000000 39 H 8.334070 4.693353 2.450718 0.000000 40 H 6.514918 6.336639 4.950988 4.298106 0.000000 41 H 4.098373 4.790090 4.290025 4.949539 2.475246 42 H 2.494881 7.476196 8.882777 10.717881 8.887788 43 H 3.195264 6.906432 8.553740 10.580824 9.396974 41 42 43 41 H 0.000000 42 H 6.536526 0.000000 43 H 7.012011 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818736292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000005 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2253 209. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000698 -0.000000195 -0.000000402 2 9 0.000000653 0.000001827 -0.000000461 3 9 0.000001518 -0.000000340 0.000000726 4 8 -0.000000307 -0.000000063 -0.000000228 5 1 -0.000000413 0.000000244 -0.000000174 6 7 0.000001080 0.000000230 0.000000199 7 7 -0.000000296 -0.000000141 0.000000242 8 7 0.000000458 -0.000000576 -0.000000131 9 7 -0.000000308 -0.000000288 -0.000000076 10 7 -0.000000601 -0.000000290 0.000000101 11 6 0.000000643 0.000000155 0.000000801 12 6 0.000000711 -0.000000417 0.000000535 13 6 0.000000077 -0.000000695 0.000000199 14 6 0.000000038 -0.000000152 0.000000155 15 6 0.000000352 0.000000581 0.000000367 16 6 0.000000314 0.000000962 -0.000000129 17 6 0.000000732 0.000001461 -0.000000281 18 6 0.000001283 0.000001046 0.000000170 19 6 0.000001231 0.000001110 0.000000133 20 6 0.000001247 0.000000185 0.000000654 21 6 0.000000367 -0.000000506 -0.000000039 22 6 -0.000000876 0.000000109 -0.000000074 23 6 -0.000001295 0.000000221 -0.000000853 24 6 -0.000000624 -0.000000135 -0.000000195 25 6 -0.000000791 -0.000000151 -0.000000298 26 6 -0.000001163 -0.000000156 -0.000000617 27 6 -0.000001295 -0.000000145 -0.000000324 28 6 -0.000000599 -0.000000261 -0.000000245 29 6 -0.000000182 -0.000000489 0.000000196 30 6 -0.000000314 -0.000000576 -0.000000008 31 6 -0.000000784 -0.000001154 -0.000000249 32 1 0.000000283 0.000000387 -0.000000001 33 1 0.000001271 -0.000000585 0.000000875 34 1 -0.000000063 0.000000880 -0.000000370 35 1 0.000001560 0.000001519 0.000000072 36 1 0.000000604 -0.000000714 0.000000359 37 1 -0.000001572 0.000000142 -0.000000844 38 1 -0.000001535 -0.000000000 -0.000000733 39 1 -0.000001495 -0.000000178 -0.000000699 40 1 0.000000166 -0.000000751 0.000000351 41 1 0.000000145 -0.000000505 0.000000270 42 1 0.000000560 -0.000000645 0.000000613 43 1 -0.000000082 -0.000000953 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000140 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 66 67 78 Trust test= 0.00D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00017 0.00038 0.00178 0.00236 0.00756 Eigenvalues --- 0.01156 0.01349 0.01518 0.01566 0.01724 Eigenvalues --- 0.01840 0.01867 0.01925 0.02024 0.02059 Eigenvalues --- 0.02120 0.02123 0.02167 0.02181 0.02210 Eigenvalues --- 0.02220 0.02234 0.02240 0.02285 0.02383 Eigenvalues --- 0.02419 0.02484 0.02569 0.02584 0.02720 Eigenvalues --- 0.02814 0.03388 0.03799 0.05366 0.05452 Eigenvalues --- 0.05561 0.05945 0.06302 0.06616 0.07014 Eigenvalues --- 0.07528 0.08600 0.09222 0.10385 0.11884 Eigenvalues --- 0.12885 0.14026 0.15203 0.15859 0.15896 Eigenvalues --- 0.15981 0.15993 0.16005 0.16014 0.16075 Eigenvalues --- 0.16420 0.17575 0.19302 0.19624 0.20967 Eigenvalues --- 0.21973 0.22370 0.22921 0.22999 0.23558 Eigenvalues --- 0.24086 0.24095 0.24294 0.24508 0.24854 Eigenvalues --- 0.24994 0.25174 0.25835 0.26167 0.27446 Eigenvalues --- 0.28898 0.29625 0.30491 0.31198 0.32347 Eigenvalues --- 0.33010 0.33774 0.34381 0.34585 0.35006 Eigenvalues --- 0.35252 0.35315 0.35359 0.35385 0.35463 Eigenvalues --- 0.35491 0.35504 0.35617 0.35764 0.35998 Eigenvalues --- 0.36015 0.36094 0.36734 0.40387 0.42267 Eigenvalues --- 0.42742 0.43472 0.44368 0.46017 0.46549 Eigenvalues --- 0.46787 0.47813 0.47994 0.48770 0.49117 Eigenvalues --- 0.49749 0.50948 0.51775 0.52753 0.53607 Eigenvalues --- 0.54025 0.56448 0.56942 0.58965 0.60571 Eigenvalues --- 0.64871 0.67359 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.80656292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70301770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00043570 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00001 -0.00001 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00001 -0.00001 2.55786 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00001 0.00001 2.60592 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55830 R8 2.49703 -0.00000 0.00000 0.00001 0.00001 2.49704 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00001 0.00001 2.74703 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00001 0.00001 2.18745 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05055 R20 2.06489 0.00000 0.00000 -0.00001 -0.00001 2.06488 R21 2.96421 -0.00000 0.00000 0.00002 0.00002 2.96422 R22 2.77250 -0.00000 0.00000 -0.00001 -0.00001 2.77249 R23 2.79316 -0.00000 0.00000 -0.00002 -0.00002 2.79315 R24 2.77504 -0.00000 0.00000 -0.00001 -0.00001 2.77503 R25 2.98693 0.00000 0.00000 0.00002 0.00002 2.98695 R26 2.54035 -0.00000 0.00000 0.00001 0.00001 2.54036 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00003 -0.00003 2.73224 R29 2.54990 0.00000 0.00000 0.00002 0.00002 2.54992 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00001 0.00001 2.52044 R32 2.79170 0.00000 0.00000 -0.00001 -0.00001 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 0.00001 0.00001 2.64307 R39 2.61406 0.00000 0.00000 -0.00001 -0.00001 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00001 -0.00001 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00001 0.00001 1.55370 A2 1.86980 -0.00000 0.00000 -0.00003 -0.00003 1.86977 A3 1.79680 -0.00000 0.00000 0.00001 0.00001 1.79682 A4 1.79621 -0.00000 0.00000 0.00001 0.00001 1.79621 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00001 0.00001 2.09492 A7 2.28024 -0.00000 0.00000 -0.00001 -0.00001 2.28023 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00001 -0.00001 1.99781 A10 2.15946 -0.00000 0.00000 0.00001 0.00001 2.15947 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00001 -0.00001 1.92598 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21206 A14 2.14513 -0.00000 0.00000 0.00001 0.00001 2.14514 A15 1.93092 0.00000 0.00000 -0.00001 -0.00001 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90194 -0.00000 0.00000 0.00001 0.00001 1.90195 A18 1.96170 -0.00000 0.00000 0.00001 0.00001 1.96171 A19 1.87376 -0.00000 0.00000 -0.00001 -0.00001 1.87375 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00001 -0.00001 1.97119 A22 2.00468 -0.00000 0.00000 -0.00004 -0.00004 2.00464 A23 2.00674 -0.00000 0.00000 -0.00003 -0.00003 2.00671 A24 2.12690 -0.00000 0.00000 0.00003 0.00003 2.12692 A25 2.10849 -0.00000 0.00000 0.00005 0.00005 2.10854 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03132 A27 2.15131 -0.00000 0.00000 -0.00003 -0.00003 2.15128 A28 1.94737 0.00000 0.00000 0.00002 0.00002 1.94739 A29 2.08071 -0.00000 0.00000 0.00004 0.00004 2.08075 A30 2.10288 0.00000 0.00000 -0.00004 -0.00004 2.10284 A31 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A32 2.08307 -0.00000 0.00000 0.00001 0.00001 2.08308 A33 2.09991 0.00000 0.00000 -0.00001 -0.00001 2.09990 A34 2.10734 -0.00000 0.00000 -0.00001 -0.00001 2.10733 A35 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 0.00000 0.00000 0.00000 2.08719 A37 2.03576 0.00000 0.00000 0.00003 0.00003 2.03579 A38 2.06116 -0.00000 0.00000 -0.00001 -0.00001 2.06115 A39 2.17162 -0.00000 0.00000 -0.00002 -0.00002 2.17160 A40 2.12660 -0.00000 0.00000 -0.00004 -0.00004 2.12656 A41 2.05312 -0.00000 0.00000 -0.00002 -0.00002 2.05310 A42 2.11294 0.00000 0.00000 -0.00001 -0.00001 2.11294 A43 2.10979 0.00000 0.00000 0.00003 0.00003 2.10982 A44 2.18936 0.00000 0.00000 -0.00001 -0.00001 2.18935 A45 2.02613 -0.00000 0.00000 -0.00001 -0.00001 2.02612 A46 2.14609 -0.00000 0.00000 0.00003 0.00003 2.14613 A47 1.92954 0.00000 0.00000 -0.00002 -0.00002 1.92952 A48 1.94102 0.00000 0.00000 0.00001 0.00001 1.94103 A49 1.98897 0.00000 0.00000 -0.00001 -0.00001 1.98896 A50 2.19483 -0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09911 A52 1.93379 0.00000 0.00000 -0.00001 -0.00001 1.93377 A53 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 0.00001 0.00001 2.24923 A55 1.99348 -0.00000 0.00000 0.00001 0.00001 1.99349 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 0.00000 0.00000 -0.00001 -0.00001 2.21194 A58 2.12013 0.00000 0.00000 -0.00001 -0.00001 2.12012 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00001 0.00001 2.07438 A61 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10162 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09409 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09379 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07654 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A77 3.14183 0.00000 0.00000 0.00001 0.00001 3.14184 D1 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14028 0.00000 0.00000 0.00007 0.00007 3.14035 D5 -0.81329 -0.00000 0.00000 -0.00017 -0.00017 -0.81347 D6 1.73280 -0.00000 0.00000 -0.00019 -0.00019 1.73261 D7 2.95374 -0.00000 0.00000 -0.00021 -0.00021 2.95353 D8 -0.00818 0.00000 0.00000 -0.00001 -0.00001 -0.00819 D9 3.13401 0.00000 0.00000 0.00001 0.00001 3.13402 D10 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D13 3.12640 0.00000 0.00000 0.00002 0.00002 3.12643 D14 0.00525 -0.00000 0.00000 0.00002 0.00002 0.00527 D15 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D16 -0.00501 -0.00000 0.00000 0.00001 0.00001 -0.00500 D17 3.13482 -0.00000 0.00000 0.00001 0.00001 3.13483 D18 -3.12941 -0.00000 0.00000 -0.00004 -0.00004 -3.12945 D19 0.01041 -0.00000 0.00000 -0.00004 -0.00004 0.01038 D20 -0.87078 -0.00000 0.00000 0.00008 0.00008 -0.87070 D21 -3.02770 -0.00000 0.00000 0.00007 0.00007 -3.02763 D22 1.18543 -0.00000 0.00000 0.00006 0.00006 1.18550 D23 2.25208 -0.00000 0.00000 0.00013 0.00013 2.25221 D24 0.09516 0.00000 0.00000 0.00012 0.00012 0.09528 D25 -1.97489 0.00000 0.00000 0.00012 0.00012 -1.97478 D26 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14066 -0.00000 0.00000 -0.00003 -0.00003 -3.14069 D30 1.15053 -0.00000 0.00000 0.00010 0.00010 1.15063 D31 -1.34851 -0.00000 0.00000 0.00015 0.00015 -1.34836 D32 -2.65711 -0.00000 0.00000 0.00010 0.00010 -2.65701 D33 -3.01778 -0.00000 0.00000 0.00011 0.00011 -3.01767 D34 0.76637 -0.00000 0.00000 0.00015 0.00015 0.76652 D35 -0.54224 -0.00000 0.00000 0.00011 0.00011 -0.54213 D36 -0.92285 -0.00000 0.00000 0.00010 0.00010 -0.92275 D37 2.86129 -0.00000 0.00000 0.00015 0.00015 2.86144 D38 1.55269 -0.00000 0.00000 0.00010 0.00010 1.55279 D39 -0.03781 0.00000 0.00000 -0.00006 -0.00006 -0.03788 D40 -2.56361 0.00000 0.00000 -0.00006 -0.00006 -2.56367 D41 2.44999 0.00000 0.00000 -0.00010 -0.00010 2.44989 D42 -0.07580 0.00000 0.00000 -0.00009 -0.00009 -0.07590 D43 0.10077 -0.00000 0.00000 0.00007 0.00007 0.10084 D44 2.67440 -0.00000 0.00000 0.00005 0.00005 2.67445 D45 -2.36220 -0.00000 0.00000 0.00006 0.00006 -2.36213 D46 0.21144 -0.00000 0.00000 0.00004 0.00004 0.21148 D47 -2.85105 0.00000 0.00000 0.00008 0.00008 -2.85096 D48 0.30501 0.00000 0.00000 0.00009 0.00009 0.30510 D49 -0.25558 0.00000 0.00000 0.00006 0.00006 -0.25552 D50 2.90048 -0.00000 0.00000 0.00007 0.00007 2.90055 D51 2.32408 0.00000 0.00000 0.00008 0.00008 2.32416 D52 -0.80305 0.00000 0.00000 0.00009 0.00009 -0.80296 D53 0.02730 0.00000 0.00000 -0.00013 -0.00013 0.02718 D54 3.04042 -0.00000 0.00000 -0.00009 -0.00009 3.04034 D55 -2.52421 0.00000 0.00000 -0.00012 -0.00012 -2.52433 D56 0.48891 -0.00000 0.00000 -0.00008 -0.00008 0.48883 D57 1.18740 -0.00000 0.00000 -0.00017 -0.00017 1.18723 D58 -2.08267 -0.00000 0.00000 -0.00013 -0.00013 -2.08280 D59 -0.21594 -0.00000 0.00000 -0.00001 -0.00001 -0.21595 D60 -2.56735 -0.00000 0.00000 -0.00003 -0.00003 -2.56738 D61 2.31308 0.00000 0.00000 0.00003 0.00003 2.31311 D62 -0.03834 0.00000 0.00000 0.00002 0.00002 -0.03832 D63 3.13290 -0.00000 0.00000 -0.00002 -0.00002 3.13288 D64 -0.20422 0.00000 0.00000 -0.00001 -0.00001 -0.20423 D65 -0.02330 0.00000 0.00000 -0.00003 -0.00003 -0.02332 D66 2.92277 0.00000 0.00000 -0.00002 -0.00002 2.92275 D67 -2.85010 0.00000 0.00000 -0.00001 -0.00001 -2.85012 D68 0.46635 -0.00000 0.00000 -0.00005 -0.00005 0.46630 D69 0.48310 -0.00000 0.00000 -0.00002 -0.00002 0.48308 D70 -2.48364 -0.00000 0.00000 -0.00005 -0.00005 -2.48369 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 0.00004 0.00004 2.69842 D73 2.76923 -0.00000 0.00000 0.00009 0.00009 2.76932 D74 -0.23947 0.00000 0.00000 0.00005 0.00005 -0.23942 D75 -0.08938 -0.00000 0.00000 -0.00025 -0.00025 -0.08964 D76 3.02497 -0.00000 0.00000 -0.00025 -0.00025 3.02472 D77 1.25000 -0.00000 0.00000 -0.00023 -0.00023 1.24977 D78 -1.91883 -0.00000 0.00000 -0.00023 -0.00023 -1.91906 D79 -2.68621 -0.00000 0.00000 -0.00022 -0.00022 -2.68643 D80 0.42815 -0.00000 0.00000 -0.00023 -0.00023 0.42792 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13558 0.00000 0.00000 0.00004 0.00004 -3.13554 D83 3.13971 -0.00000 0.00000 -0.00008 -0.00008 3.13963 D84 -0.00108 0.00000 0.00000 -0.00004 -0.00004 -0.00112 D85 3.13894 -0.00000 0.00000 -0.00049 -0.00049 3.13845 D86 -0.00266 -0.00000 0.00000 -0.00049 -0.00049 -0.00315 D87 -0.00349 -0.00000 0.00000 -0.00052 -0.00052 -0.00402 D88 3.13809 -0.00000 0.00000 -0.00053 -0.00053 3.13756 D89 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D90 0.00002 -0.00000 0.00000 -0.00007 -0.00007 -0.00005 D91 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D92 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14155 D93 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14134 D94 0.00013 0.00000 0.00000 0.00003 0.00003 0.00015 D95 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D96 -3.14148 -0.00000 0.00000 0.00002 0.00002 -3.14145 D97 -0.00017 -0.00000 0.00000 0.00002 0.00002 -0.00015 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14140 -0.00000 0.00000 0.00005 0.00005 3.14145 D100 -0.00014 -0.00000 0.00000 0.00003 0.00003 -0.00011 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D103 -3.14152 -0.00000 0.00000 0.00002 0.00002 -3.14150 D104 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D105 0.00009 -0.00000 0.00000 -0.00002 -0.00002 0.00008 D106 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D107 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002237 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-2.190623D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736151 5.274993 7.320887 2 9 0 -1.123008 7.876318 3.771483 3 9 0 3.835376 9.718932 3.966118 4 8 0 3.139573 5.676883 4.877926 5 1 0 3.375752 5.429654 3.957856 6 7 0 5.315437 7.409367 0.968946 7 7 0 4.492607 6.003696 2.517733 8 7 0 4.995993 7.113800 3.109517 9 7 0 2.017633 7.547369 8.472132 10 7 0 -0.450478 9.375327 15.436641 11 6 0 4.704501 6.231114 1.235853 12 6 0 5.476807 7.937834 2.169245 13 6 0 4.934594 7.259249 4.554583 14 6 0 3.531313 6.986485 5.059890 15 6 0 2.381173 8.044083 4.921428 16 6 0 1.045378 7.519369 4.567854 17 6 0 0.091926 8.346362 4.105085 18 6 0 0.284275 9.776754 4.191241 19 6 0 1.559601 10.217456 4.181471 20 6 0 2.589803 9.395298 4.385574 21 6 0 3.040985 7.614282 6.291938 22 6 0 2.292070 6.927205 7.364069 23 6 0 1.092632 5.481265 8.897056 24 6 0 1.334398 6.743399 9.358007 25 6 0 0.942942 7.293652 10.668873 26 6 0 0.244597 6.523359 11.605591 27 6 0 -0.115890 7.053290 12.831454 28 6 0 0.220040 8.374792 13.142377 29 6 0 0.917307 9.154632 12.215762 30 6 0 1.272671 8.613907 10.992026 31 6 0 -0.151043 8.928423 14.411687 32 1 0 4.408301 5.522996 0.475250 33 1 0 5.924757 8.893046 2.399630 34 1 0 0.838247 6.466036 4.697805 35 1 0 -0.579476 10.397105 4.424356 36 1 0 3.648233 8.419528 6.691337 37 1 0 0.583985 4.666117 9.389204 38 1 0 -0.023790 5.497650 11.381611 39 1 0 -0.656677 6.448449 13.549890 40 1 0 1.177482 10.178762 12.457001 41 1 0 1.812727 9.211597 10.268881 42 1 0 5.280180 8.255291 4.811345 43 1 0 5.595916 6.520872 5.014390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247852 0.000000 3 F 5.950614 5.293267 0.000000 4 O 2.845903 4.922533 4.201630 0.000000 5 H 3.744621 5.124426 4.313841 0.981546 0.000000 6 N 7.596972 7.037459 4.062968 4.797500 4.076177 7 N 5.585637 6.050929 4.041380 2.740077 1.910719 8 N 5.634130 6.201759 2.977837 2.939099 2.486204 9 N 2.562868 5.662856 5.322033 4.204258 5.167968 10 N 9.351982 11.780290 12.249877 11.749613 12.726778 11 C 6.837609 6.564753 4.513823 4.002608 3.133243 12 C 6.900916 6.791798 3.015852 4.232200 3.728878 13 C 4.671160 6.139101 2.757646 2.414650 2.476589 14 C 3.356176 4.910652 2.958894 1.378996 1.913740 15 C 3.720392 3.691857 2.415045 2.486102 2.958530 16 C 3.618505 2.337417 3.603366 2.806521 3.188989 17 C 4.741114 1.344730 3.989570 4.124507 4.394584 18 C 5.671726 2.401729 3.558699 5.043135 5.339380 19 C 5.857905 3.584049 2.339670 4.857795 5.125569 20 C 5.130467 4.058248 1.353563 3.790946 4.065340 21 C 2.869424 4.874443 3.235745 2.400555 3.214437 22 C 1.743764 5.046805 4.660644 2.909033 3.875476 23 C 1.714927 6.075923 7.056529 4.514603 5.441599 24 C 2.543124 6.207383 6.646890 4.946437 5.920700 25 C 3.989133 7.223686 7.692534 6.401109 7.377724 26 C 4.705512 8.066851 9.025902 7.372848 8.335957 27 C 6.079371 9.152854 10.065402 8.703513 9.673081 28 C 6.767356 9.479763 9.953948 9.170798 10.148290 29 C 6.299358 8.780821 8.768704 8.418850 9.386822 30 C 4.984017 7.643268 7.559888 7.035172 8.002622 31 C 8.196860 10.736181 11.208316 10.596852 11.574206 32 H 7.352865 6.855556 5.488195 4.584420 3.633650 33 H 7.406314 7.251669 2.738884 4.923709 4.573902 34 H 3.017511 2.587178 4.483244 2.439531 2.839110 35 H 6.323611 2.660082 4.490080 6.026405 6.366869 36 H 3.733696 5.620086 3.024944 3.327055 4.060235 37 H 2.444617 6.691637 8.093968 5.282452 6.154388 38 H 4.431304 8.048627 9.364930 7.234425 8.165393 39 H 6.775183 9.893105 11.078053 9.497883 10.454929 40 H 7.123113 9.275329 8.909037 9.031008 9.981077 41 H 4.918677 7.253805 6.638773 6.581574 7.521647 42 H 5.266888 6.498134 2.223536 3.351838 3.512764 43 H 4.665826 6.966060 3.798152 2.600877 2.690010 6 7 8 9 10 6 N 0.000000 7 N 2.247599 0.000000 8 N 2.184364 1.354967 0.000000 9 N 8.197094 6.630482 6.149492 0.000000 10 N 15.697928 14.237281 13.665158 7.611661 0.000000 11 C 1.353795 1.319028 2.091582 7.830423 15.431211 12 C 1.321376 2.197950 1.339524 7.200329 14.602154 13 C 3.608929 2.433213 1.453666 4.892736 12.324608 14 C 4.483051 2.890074 2.442428 3.774813 11.368297 15 C 4.963354 3.794613 3.314474 3.603663 10.970878 16 C 5.585485 4.287616 4.230674 4.023611 11.127115 17 C 6.164283 5.231994 5.153663 4.839197 11.391098 18 C 6.426530 5.894629 5.519215 5.128422 11.276525 19 C 5.684363 5.396881 4.752953 5.074341 11.464225 20 C 4.800660 4.314215 3.552929 4.521302 11.461666 21 C 5.792181 4.352680 3.768335 2.409351 9.945712 22 C 7.090192 5.402056 5.044525 1.299124 8.870248 23 C 9.187196 7.247657 7.169171 2.303253 7.766021 24 C 9.309593 7.570390 7.251766 1.377662 6.860220 25 C 10.640521 8.983607 8.579245 2.458659 5.385778 26 C 11.816795 10.045138 9.752316 3.743103 4.826365 27 C 13.051636 11.345164 10.984129 4.878496 3.505824 28 C 13.232065 11.694443 11.182939 5.072195 2.591199 29 C 12.201654 10.805690 10.184517 4.220044 3.506224 30 C 10.874603 9.433707 8.845756 2.835901 4.827381 31 C 14.590998 13.098995 12.550853 6.472154 1.157547 32 H 2.150588 2.099980 3.132954 8.588568 16.195413 33 H 2.149285 3.226971 2.128910 7.345185 14.520326 34 H 5.902499 4.280283 4.497679 4.099485 11.200329 35 H 7.457642 6.975907 6.602632 5.590211 11.060339 36 H 6.045308 4.895731 4.043615 2.567245 9.705325 37 H 10.040557 8.017703 8.055522 3.346338 7.734227 38 H 11.856880 9.961038 9.810082 4.102905 5.626874 39 H 13.959572 12.182833 11.891037 5.843217 3.488404 40 H 12.520688 11.278754 10.552274 4.848635 3.489128 41 H 10.099792 8.806400 8.111130 2.457630 5.643992 42 H 3.934572 3.309170 2.068812 4.954465 12.124019 43 H 4.151349 2.778139 2.083269 5.080727 12.382654 11 12 13 14 15 11 C 0.000000 12 C 2.092981 0.000000 13 C 3.481950 2.538565 0.000000 14 C 4.070653 3.611903 1.516223 0.000000 15 C 4.718917 4.143519 2.696386 1.568600 0.000000 16 C 5.113807 5.056284 3.897928 2.589582 1.478069 17 C 5.829461 5.736838 4.983502 3.819724 2.449171 18 C 6.390953 5.867920 5.300501 4.368455 2.816434 19 C 5.870093 4.958855 4.503419 3.885672 2.438456 20 C 4.940116 3.920600 3.176368 2.672737 1.468485 21 C 5.499494 4.799429 2.594264 1.467138 1.580626 22 C 6.622643 6.176578 3.871227 2.616959 2.687350 23 C 8.503053 8.397569 6.064566 4.789227 4.902447 24 C 8.808486 8.382394 6.024981 4.833150 4.740333 25 C 10.210788 9.654770 7.301987 6.185039 5.972000 26 C 11.291927 10.882159 8.500254 7.339154 7.180222 27 C 12.584519 12.072422 9.698268 8.585089 8.353772 28 C 12.902367 12.175145 9.860104 8.844124 8.506696 29 C 11.976986 11.099646 8.855773 7.920883 7.522202 30 C 10.613108 9.796596 7.528973 6.552877 6.197228 31 C 14.298755 13.510416 11.216610 10.236551 9.862008 32 H 1.080594 3.137319 4.464585 4.891813 5.498511 33 H 3.151076 1.079891 2.879851 4.054693 4.431387 34 H 5.195019 5.484164 4.174896 2.766690 2.218301 35 H 7.445968 6.914630 6.345713 5.379109 3.814346 36 H 5.972199 4.901533 2.750761 2.174604 2.208841 37 H 9.268495 9.315129 7.001834 5.728333 5.882309 38 H 11.217447 11.003579 8.619577 7.404022 7.348615 39 H 13.432236 13.013722 10.622393 9.482027 9.285738 40 H 12.407174 11.372945 9.224297 8.393355 7.924051 41 H 9.941893 8.980649 6.797861 5.919311 5.502860 42 H 4.148836 2.668357 1.085106 2.174898 2.908774 43 H 3.893060 3.180694 1.092689 2.116944 3.558565 16 17 18 19 20 16 C 0.000000 17 C 1.344299 0.000000 18 C 2.411825 1.445837 0.000000 19 C 2.773696 2.379264 1.349358 0.000000 20 C 2.436715 2.723661 2.344937 1.333762 0.000000 21 C 2.638924 3.743689 4.085176 3.664026 2.647604 22 C 3.118287 4.180384 4.713598 4.635860 3.879634 23 C 4.785195 5.672140 6.422566 6.699724 6.157487 24 C 4.861196 5.630845 6.082720 6.238295 5.773535 25 C 6.106052 6.701920 6.968454 7.142499 6.827073 26 C 7.152833 7.720378 8.096835 8.396020 8.116444 27 C 8.357802 8.824100 9.068113 9.361700 9.172713 28 C 8.656522 9.038244 9.060489 9.245955 9.129010 29 C 7.821827 8.192535 8.073456 8.129697 8.010431 30 C 6.520709 6.992545 6.969922 7.002668 6.781638 31 C 10.015882 10.325883 10.264828 10.452045 10.404478 32 H 5.660757 6.306995 6.993614 6.624887 5.795885 33 H 5.513304 6.101586 5.983798 4.897306 3.913840 34 H 1.081343 2.108065 3.394753 3.854881 3.427245 35 H 3.307885 2.181344 1.088689 2.160305 3.324072 36 H 3.477689 4.397882 4.405537 3.727514 2.718261 37 H 5.621329 6.458191 7.295701 7.673961 7.171106 38 H 7.187333 7.815138 8.372996 8.753612 8.424196 39 H 9.204392 9.662650 9.977340 10.338500 10.159145 40 H 8.326371 8.619201 8.323594 8.284438 8.231428 41 H 5.996179 6.457721 6.292318 6.175143 5.937246 42 H 4.305161 5.236895 5.259129 4.253180 2.952799 43 H 4.680148 5.869680 6.284255 5.536274 4.206477 21 22 23 24 25 21 C 0.000000 22 C 1.477299 0.000000 23 C 3.890048 2.424756 0.000000 24 C 3.615474 2.219619 1.365250 0.000000 25 C 4.864375 3.588337 2.538994 1.474580 0.000000 26 C 6.102852 4.727129 3.023456 2.507532 1.399456 27 C 7.283257 5.975489 4.405823 3.776798 2.419846 28 C 7.447457 6.306954 5.211206 4.269039 2.794579 29 C 6.478763 5.512743 4.953602 3.762283 2.420076 30 C 5.120254 4.128706 3.772897 2.484477 1.398650 31 C 8.823057 7.722862 6.621237 5.702679 4.228231 32 H 6.330631 7.342074 9.051089 9.478482 10.911182 33 H 5.010134 6.458065 8.786707 8.608797 9.785547 34 H 2.951573 3.071683 4.320670 4.694739 6.029059 35 H 4.933529 5.378466 6.853209 6.430661 7.137449 36 H 1.084754 2.125741 4.475453 3.908244 4.940344 37 H 4.931690 3.482993 1.079536 2.208889 2.944544 38 H 6.306960 4.852575 2.723909 2.737067 2.160599 39 H 8.228592 6.869403 5.064029 4.650081 3.401971 40 H 6.932330 6.144338 5.894649 4.629267 3.402392 41 H 4.458263 3.726413 4.039284 2.674041 2.143603 42 H 2.759899 4.148375 6.474860 6.207024 7.351668 43 H 3.058652 4.074494 6.036178 6.089094 7.363460 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406266 1.398531 0.000000 29 C 2.783603 2.421201 1.397480 0.000000 30 C 2.409105 2.783365 2.406080 1.384268 0.000000 31 C 3.716859 2.452447 1.433652 2.452475 3.717521 32 H 11.925671 13.247108 13.642961 12.775579 11.401249 33 H 11.073814 12.194141 12.174523 11.022678 9.774921 34 H 6.933484 8.210450 8.679650 7.984640 6.664779 35 H 8.200923 9.059543 8.985147 8.030573 7.052980 36 H 6.271370 7.330503 7.305507 6.206255 4.917012 37 H 2.911512 4.247059 5.288954 5.314819 4.316059 38 H 1.083641 2.128507 3.381966 3.867169 3.397594 39 H 2.144342 1.083713 2.155341 3.403050 3.867073 40 H 3.867447 3.403175 2.154239 1.083849 2.145690 41 H 3.387100 3.865829 3.390262 2.143681 1.082512 42 H 8.632408 9.740869 9.748097 8.641115 7.374927 43 H 8.490027 9.696118 9.919740 8.982529 7.668336 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461282 4.166547 0.000000 34 H 10.069833 5.609330 6.086425 0.000000 35 H 10.103829 8.014380 6.976156 4.187841 0.000000 36 H 8.619587 6.899807 4.881140 3.960596 5.188790 37 H 6.628187 9.737463 9.759350 5.031260 7.671217 38 H 4.579057 11.772543 11.295570 6.808388 8.527418 39 H 2.673692 14.051927 13.176480 8.977444 9.943501 40 H 2.673784 13.254309 11.195553 8.608399 8.225446 41 H 4.593411 10.782300 8.884558 6.286859 6.425460 42 H 11.050695 5.198781 2.576544 4.790103 6.250816 43 H 11.275329 4.796871 3.545745 4.768506 7.314970 36 37 38 39 40 36 H 0.000000 37 H 5.545826 0.000000 38 H 6.634742 2.242883 0.000000 39 H 8.334096 4.693321 2.450714 0.000000 40 H 6.514783 6.336630 4.950993 4.298113 0.000000 41 H 4.098204 4.790097 4.290031 4.949542 2.475240 42 H 2.494913 7.476175 8.882853 10.717888 8.887516 43 H 3.195389 6.906415 8.553923 10.580876 9.396552 41 42 43 41 H 0.000000 42 H 6.536241 0.000000 43 H 7.011576 1.774577 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203009 0.0637685 0.0616456 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4756522313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000271 -0.000225 0.000134 Rot= 1.000000 0.000004 -0.000003 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980361 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001365 -0.000004469 -0.000001265 2 9 0.000001082 0.000002058 0.000000359 3 9 0.000003994 0.000000572 -0.000000649 4 8 0.000002875 0.000002386 -0.000005530 5 1 0.000000250 -0.000002364 0.000000507 6 7 0.000002680 0.000005702 -0.000002735 7 7 -0.000004814 -0.000001708 0.000005437 8 7 0.000002507 -0.000003255 -0.000000968 9 7 -0.000001243 -0.000000967 0.000000769 10 7 0.000001948 -0.000002925 -0.000008842 11 6 0.000004116 0.000002844 0.000008208 12 6 -0.000001574 -0.000003699 -0.000004255 13 6 -0.000002824 -0.000000191 -0.000002141 14 6 -0.000005480 -0.000005174 -0.000000999 15 6 0.000004623 0.000003161 0.000003284 16 6 -0.000003699 0.000002352 -0.000000135 17 6 0.000003477 -0.000004304 -0.000000307 18 6 0.000003650 0.000007031 -0.000000752 19 6 -0.000002207 -0.000000122 0.000001075 20 6 -0.000001560 -0.000000750 0.000000788 21 6 0.000001303 0.000001707 -0.000001552 22 6 -0.000002011 -0.000000792 0.000003107 23 6 0.000001420 0.000002656 -0.000004548 24 6 -0.000000377 0.000002168 0.000001359 25 6 -0.000000409 0.000001708 -0.000000695 26 6 0.000001049 0.000000973 -0.000003291 27 6 -0.000002142 0.000001945 0.000002155 28 6 -0.000000806 0.000000082 -0.000000229 29 6 -0.000000250 0.000000285 0.000001489 30 6 -0.000001666 -0.000005327 -0.000002163 31 6 -0.000003973 0.000000542 0.000010276 32 1 0.000000265 0.000000772 0.000000160 33 1 0.000001019 -0.000000772 0.000001145 34 1 0.000000398 0.000001282 -0.000001081 35 1 0.000002118 0.000000674 0.000000450 36 1 0.000000587 -0.000000628 0.000002207 37 1 -0.000001985 0.000000359 -0.000001068 38 1 -0.000001383 -0.000000149 -0.000000702 39 1 -0.000001432 0.000000539 -0.000000301 40 1 -0.000000258 -0.000001378 0.000000865 41 1 0.000000634 -0.000000658 -0.000000654 42 1 0.000000156 0.000000112 0.000000339 43 1 0.000001309 -0.000002279 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010276 RMS 0.000002727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009327 RMS 0.000001717 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 2.45D-09 DEPred=-2.19D-10 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.38D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00005 0.00168 0.00184 0.00345 0.00764 Eigenvalues --- 0.01082 0.01287 0.01527 0.01596 0.01751 Eigenvalues --- 0.01841 0.01879 0.01933 0.02019 0.02058 Eigenvalues --- 0.02119 0.02128 0.02169 0.02182 0.02211 Eigenvalues --- 0.02221 0.02231 0.02234 0.02307 0.02388 Eigenvalues --- 0.02431 0.02487 0.02564 0.02605 0.02759 Eigenvalues --- 0.02795 0.03394 0.03815 0.05280 0.05441 Eigenvalues --- 0.05568 0.05889 0.06315 0.06634 0.07075 Eigenvalues --- 0.07544 0.08400 0.09115 0.10147 0.11828 Eigenvalues --- 0.12995 0.13840 0.15180 0.15843 0.15900 Eigenvalues --- 0.15965 0.15995 0.16003 0.16015 0.16118 Eigenvalues --- 0.16345 0.17483 0.19584 0.19704 0.21151 Eigenvalues --- 0.21973 0.22275 0.22876 0.22974 0.23903 Eigenvalues --- 0.24083 0.24252 0.24402 0.24520 0.24985 Eigenvalues --- 0.25167 0.25391 0.25916 0.26766 0.27676 Eigenvalues --- 0.29084 0.29595 0.30641 0.31432 0.32252 Eigenvalues --- 0.32994 0.33838 0.34387 0.34752 0.35012 Eigenvalues --- 0.35206 0.35297 0.35368 0.35388 0.35475 Eigenvalues --- 0.35490 0.35529 0.35657 0.35797 0.36007 Eigenvalues --- 0.36028 0.36095 0.36867 0.40315 0.42060 Eigenvalues --- 0.42720 0.42844 0.43708 0.46034 0.46505 Eigenvalues --- 0.46688 0.47795 0.48057 0.48730 0.49709 Eigenvalues --- 0.50272 0.50987 0.51831 0.52673 0.53570 Eigenvalues --- 0.54345 0.56459 0.57242 0.58905 0.60387 Eigenvalues --- 0.64843 0.67553 1.27799 Eigenvalue 1 is 5.35D-05 Eigenvector: D88 D87 D86 D85 D75 1 0.49539 0.49062 0.46197 0.45719 -0.10325 D79 D77 D76 D80 D78 1 -0.09735 -0.09663 -0.09215 -0.08626 -0.08554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.86615057D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91819 0.08181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058651 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00001 0.00001 3.29525 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55786 0.00000 0.00000 0.00002 0.00002 2.55788 R5 1.85485 0.00000 0.00000 0.00001 0.00001 1.85486 R6 2.60592 -0.00000 -0.00000 -0.00003 -0.00003 2.60589 R7 2.55830 0.00000 0.00000 0.00001 0.00001 2.55831 R8 2.49704 -0.00000 -0.00000 -0.00001 -0.00001 2.49703 R9 2.56052 -0.00001 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00001 0.00001 2.53134 R12 2.74703 -0.00000 -0.00000 -0.00001 -0.00001 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00001 -0.00001 2.45498 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18745 -0.00001 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00001 0.00001 2.86526 R19 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R20 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 R21 2.96422 -0.00000 -0.00000 0.00002 0.00002 2.96424 R22 2.77249 0.00000 0.00000 -0.00000 -0.00000 2.77249 R23 2.79315 0.00000 0.00000 0.00002 0.00002 2.79316 R24 2.77503 0.00000 0.00000 -0.00002 -0.00001 2.77502 R25 2.98695 -0.00000 -0.00000 -0.00001 -0.00001 2.98694 R26 2.54036 -0.00000 -0.00000 -0.00001 -0.00001 2.54034 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73224 0.00000 0.00000 0.00002 0.00002 2.73226 R29 2.54992 -0.00000 -0.00000 -0.00001 -0.00001 2.54991 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00001 0.00001 2.52045 R32 2.79169 0.00000 0.00000 0.00001 0.00001 2.79171 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64307 -0.00000 -0.00000 -0.00001 -0.00001 2.64306 R39 2.61406 0.00000 0.00000 0.00001 0.00001 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64086 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55370 -0.00000 -0.00000 -0.00001 -0.00001 1.55369 A2 1.86977 0.00000 0.00000 0.00004 0.00004 1.86981 A3 1.79682 -0.00001 -0.00000 -0.00001 -0.00001 1.79681 A4 1.79621 -0.00001 -0.00000 -0.00001 -0.00001 1.79621 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09492 -0.00001 -0.00000 -0.00002 -0.00002 2.09490 A7 2.28023 0.00000 0.00000 0.00001 0.00002 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99781 0.00001 0.00000 0.00001 0.00001 1.99782 A10 2.15947 -0.00000 -0.00000 -0.00000 -0.00000 2.15947 A11 2.12590 -0.00000 -0.00000 -0.00001 -0.00001 2.12590 A12 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A13 2.21206 -0.00000 0.00000 0.00001 0.00001 2.21208 A14 2.14514 -0.00000 -0.00000 -0.00002 -0.00002 2.14512 A15 1.93092 -0.00000 0.00000 0.00001 0.00001 1.93093 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 -0.00001 -0.00001 1.90195 A18 1.96171 0.00000 -0.00000 -0.00001 -0.00001 1.96169 A19 1.87375 0.00000 0.00000 0.00001 0.00001 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97119 -0.00000 0.00000 0.00003 0.00003 1.97122 A22 2.00464 0.00000 0.00000 0.00005 0.00006 2.00470 A23 2.00671 0.00000 0.00000 0.00006 0.00006 2.00678 A24 2.12692 -0.00000 -0.00000 -0.00005 -0.00005 2.12687 A25 2.10854 -0.00000 -0.00000 -0.00009 -0.00010 2.10844 A26 2.03132 -0.00000 -0.00000 -0.00003 -0.00003 2.03128 A27 2.15128 0.00000 0.00000 0.00006 0.00006 2.15134 A28 1.94739 -0.00000 -0.00000 -0.00001 -0.00001 1.94738 A29 2.08075 0.00000 -0.00000 -0.00009 -0.00009 2.08066 A30 2.10284 -0.00000 0.00000 0.00008 0.00008 2.10292 A31 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A32 2.08308 -0.00000 -0.00000 -0.00002 -0.00002 2.08306 A33 2.09990 0.00000 0.00000 0.00002 0.00002 2.09992 A34 2.10733 -0.00000 0.00000 0.00001 0.00001 2.10735 A35 2.07235 -0.00000 -0.00000 -0.00001 -0.00001 2.07234 A36 2.08719 0.00000 -0.00000 0.00000 0.00000 2.08719 A37 2.03579 -0.00000 -0.00000 -0.00000 -0.00001 2.03579 A38 2.06115 -0.00000 0.00000 -0.00002 -0.00001 2.06113 A39 2.17160 0.00000 0.00000 0.00002 0.00002 2.17162 A40 2.12656 0.00000 0.00000 -0.00000 0.00000 2.12656 A41 2.05310 0.00000 0.00000 0.00002 0.00002 2.05312 A42 2.11294 0.00000 0.00000 -0.00002 -0.00002 2.11292 A43 2.10982 -0.00000 -0.00000 0.00000 0.00000 2.10982 A44 2.18935 0.00000 0.00000 0.00000 0.00000 2.18935 A45 2.02612 0.00000 0.00000 0.00002 0.00002 2.02614 A46 2.14613 0.00000 -0.00000 -0.00007 -0.00008 2.14605 A47 1.92952 -0.00000 0.00000 0.00005 0.00005 1.92957 A48 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98896 0.00000 0.00000 0.00001 0.00001 1.98897 A50 2.19483 0.00000 -0.00000 -0.00001 -0.00001 2.19482 A51 2.09911 -0.00000 -0.00000 0.00000 0.00000 2.09911 A52 1.93377 0.00000 0.00000 0.00001 0.00001 1.93379 A53 2.10016 -0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24923 -0.00000 -0.00000 -0.00001 -0.00001 2.24922 A55 1.99349 -0.00000 -0.00000 -0.00001 -0.00001 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21194 0.00000 0.00000 0.00001 0.00001 2.21195 A58 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00001 2.08869 A60 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00001 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00001 2.09423 A67 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09379 -0.00000 -0.00000 -0.00001 -0.00001 2.09378 A72 2.09930 0.00000 0.00000 0.00001 0.00001 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07654 -0.00000 -0.00000 -0.00001 -0.00001 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00001 -0.00001 3.14183 D1 0.00911 0.00000 -0.00000 -0.00001 -0.00001 0.00910 D2 3.12495 0.00000 -0.00000 -0.00003 -0.00003 3.12492 D3 -0.00771 -0.00000 0.00000 0.00002 0.00003 -0.00768 D4 3.14035 -0.00000 -0.00001 0.00008 0.00008 3.14043 D5 -0.81347 0.00000 0.00001 0.00025 0.00026 -0.81320 D6 1.73261 0.00000 0.00002 0.00027 0.00028 1.73289 D7 2.95353 0.00000 0.00002 0.00030 0.00031 2.95385 D8 -0.00819 0.00000 0.00000 0.00001 0.00001 -0.00818 D9 3.13402 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00001 0.00001 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00012 D13 3.12643 0.00000 -0.00000 -0.00002 -0.00003 3.12640 D14 0.00527 -0.00000 -0.00000 -0.00002 -0.00002 0.00525 D15 -3.13692 -0.00000 -0.00000 -0.00001 -0.00001 -3.13693 D16 -0.00500 -0.00000 -0.00000 -0.00002 -0.00002 -0.00501 D17 3.13483 -0.00000 -0.00000 0.00000 0.00000 3.13483 D18 -3.12945 0.00000 0.00000 0.00003 0.00004 -3.12941 D19 0.01038 0.00000 0.00000 0.00005 0.00006 0.01043 D20 -0.87070 0.00000 -0.00001 -0.00007 -0.00008 -0.87078 D21 -3.02763 0.00000 -0.00001 -0.00006 -0.00007 -3.02770 D22 1.18550 -0.00000 -0.00001 -0.00006 -0.00006 1.18543 D23 2.25221 -0.00000 -0.00001 -0.00013 -0.00014 2.25207 D24 0.09528 -0.00000 -0.00001 -0.00012 -0.00013 0.09515 D25 -1.97478 -0.00000 -0.00001 -0.00011 -0.00012 -1.97490 D26 -0.00782 -0.00000 0.00000 -0.00001 -0.00001 -0.00783 D27 -3.12522 -0.00000 0.00000 0.00001 0.00001 -3.12521 D28 0.00167 0.00000 -0.00000 0.00003 0.00003 0.00170 D29 -3.14069 0.00000 0.00000 -0.00003 -0.00003 -3.14072 D30 1.15063 -0.00000 -0.00001 -0.00015 -0.00016 1.15048 D31 -1.34836 -0.00000 -0.00001 -0.00021 -0.00022 -1.34858 D32 -2.65701 0.00000 -0.00001 -0.00013 -0.00014 -2.65715 D33 -3.01767 -0.00000 -0.00001 -0.00015 -0.00016 -3.01783 D34 0.76652 -0.00000 -0.00001 -0.00021 -0.00022 0.76629 D35 -0.54213 0.00000 -0.00001 -0.00013 -0.00014 -0.54227 D36 -0.92275 -0.00000 -0.00001 -0.00015 -0.00016 -0.92292 D37 2.86144 -0.00000 -0.00001 -0.00022 -0.00023 2.86121 D38 1.55279 0.00000 -0.00001 -0.00014 -0.00015 1.55265 D39 -0.03788 0.00000 0.00001 0.00014 0.00015 -0.03773 D40 -2.56367 0.00000 0.00000 0.00012 0.00012 -2.56354 D41 2.44989 -0.00000 0.00001 0.00019 0.00020 2.45009 D42 -0.07590 0.00000 0.00001 0.00017 0.00018 -0.07572 D43 0.10084 -0.00000 -0.00001 -0.00012 -0.00013 0.10071 D44 2.67445 -0.00000 -0.00000 -0.00009 -0.00010 2.67436 D45 -2.36213 -0.00000 -0.00001 -0.00013 -0.00013 -2.36226 D46 0.21148 -0.00000 -0.00000 -0.00009 -0.00010 0.21138 D47 -2.85096 0.00000 -0.00001 -0.00007 -0.00008 -2.85104 D48 0.30510 0.00000 -0.00001 -0.00008 -0.00009 0.30501 D49 -0.25552 0.00000 -0.00001 -0.00003 -0.00003 -0.25555 D50 2.90055 -0.00000 -0.00001 -0.00003 -0.00004 2.90051 D51 2.32416 -0.00000 -0.00001 -0.00004 -0.00004 2.32412 D52 -0.80296 -0.00000 -0.00001 -0.00004 -0.00005 -0.80301 D53 0.02718 -0.00000 0.00001 0.00010 0.00011 0.02729 D54 3.04034 -0.00000 0.00001 0.00007 0.00008 3.04042 D55 -2.52433 0.00000 0.00001 0.00009 0.00010 -2.52423 D56 0.48883 0.00000 0.00001 0.00006 0.00007 0.48890 D57 1.18723 0.00000 0.00001 0.00016 0.00017 1.18740 D58 -2.08280 0.00000 0.00001 0.00013 0.00014 -2.08266 D59 -0.21595 -0.00000 0.00000 -0.00002 -0.00002 -0.21597 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.31311 -0.00000 -0.00000 -0.00007 -0.00007 2.31304 D62 -0.03832 0.00000 -0.00000 -0.00004 -0.00004 -0.03836 D63 3.13288 0.00000 0.00000 0.00001 0.00001 3.13290 D64 -0.20423 -0.00000 0.00000 0.00001 0.00001 -0.20422 D65 -0.02332 0.00000 0.00000 0.00002 0.00002 -0.02330 D66 2.92275 0.00000 0.00000 0.00002 0.00002 2.92277 D67 -2.85012 -0.00000 0.00000 -0.00002 -0.00002 -2.85013 D68 0.46630 0.00000 0.00000 -0.00003 -0.00002 0.46628 D69 0.48308 0.00000 0.00000 -0.00002 -0.00002 0.48306 D70 -2.48369 0.00000 0.00000 -0.00003 -0.00002 -2.48372 D71 -0.25607 0.00000 -0.00000 0.00005 0.00005 -0.25602 D72 2.69842 -0.00000 -0.00000 0.00005 0.00005 2.69847 D73 2.76932 -0.00000 -0.00001 -0.00010 -0.00011 2.76921 D74 -0.23942 -0.00000 -0.00000 -0.00007 -0.00008 -0.23949 D75 -0.08964 0.00000 0.00002 0.00047 0.00049 -0.08914 D76 3.02472 0.00000 0.00002 0.00045 0.00047 3.02519 D77 1.24977 0.00000 0.00002 0.00044 0.00046 1.25023 D78 -1.91906 0.00000 0.00002 0.00042 0.00044 -1.91862 D79 -2.68643 -0.00000 0.00002 0.00044 0.00045 -2.68598 D80 0.42792 0.00000 0.00002 0.00041 0.00043 0.42835 D81 0.00521 0.00000 0.00000 -0.00004 -0.00004 0.00517 D82 -3.13554 -0.00000 -0.00000 0.00003 0.00003 -3.13551 D83 3.13963 0.00000 0.00001 -0.00010 -0.00009 3.13954 D84 -0.00112 0.00000 0.00000 -0.00003 -0.00003 -0.00114 D85 3.13845 0.00000 0.00004 -0.00096 -0.00092 3.13753 D86 -0.00315 -0.00000 0.00004 -0.00098 -0.00094 -0.00410 D87 -0.00402 0.00000 0.00004 -0.00104 -0.00099 -0.00501 D88 3.13756 0.00000 0.00004 -0.00106 -0.00102 3.13655 D89 3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14148 D90 -0.00005 0.00000 0.00001 -0.00013 -0.00013 -0.00018 D91 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D92 3.14155 0.00000 0.00001 -0.00011 -0.00011 3.14144 D93 -3.14134 0.00000 -0.00000 0.00007 0.00007 -3.14127 D94 0.00015 -0.00000 -0.00000 0.00005 0.00005 0.00020 D95 0.00024 0.00000 -0.00000 0.00005 0.00005 0.00029 D96 -3.14145 -0.00000 -0.00000 0.00003 0.00003 -3.14142 D97 -0.00015 -0.00000 -0.00000 0.00002 0.00002 -0.00013 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14145 -0.00000 -0.00000 0.00008 0.00007 3.14153 D100 -0.00011 -0.00000 -0.00000 0.00006 0.00005 -0.00005 D101 0.00013 0.00000 -0.00000 0.00002 0.00002 0.00015 D102 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D103 -3.14150 -0.00000 -0.00000 0.00004 0.00004 -3.14146 D104 0.00025 -0.00000 -0.00000 0.00003 0.00003 0.00028 D105 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D106 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D107 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D109 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00003 -0.00002 3.14142 D112 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003058 0.000006 NO RMS Displacement 0.000587 0.000004 NO Predicted change in Energy=-2.923603D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.737003 5.274697 7.321130 2 9 0 -1.123219 7.876214 3.772510 3 9 0 3.835113 9.718986 3.965823 4 8 0 3.139752 5.676865 4.877762 5 1 0 3.376055 5.429607 3.957728 6 7 0 5.315134 7.409393 0.968683 7 7 0 4.492785 6.003614 2.517638 8 7 0 4.995976 7.113868 3.109304 9 7 0 2.017735 7.547340 8.472049 10 7 0 -0.451009 9.375566 15.436259 11 6 0 4.704508 6.231007 1.235727 12 6 0 5.476492 7.937965 2.168932 13 6 0 4.934642 7.259386 4.554361 14 6 0 3.531428 6.986460 5.059785 15 6 0 2.381256 8.044067 4.921569 16 6 0 1.045387 7.519309 4.568301 17 6 0 0.091786 8.346278 4.105820 18 6 0 0.284096 9.776686 4.191991 19 6 0 1.559396 10.217435 4.181929 20 6 0 2.589685 9.395296 4.385693 21 6 0 3.041291 7.614190 6.291943 22 6 0 2.292447 6.927079 7.364112 23 6 0 1.093298 5.481040 8.897212 24 6 0 1.334636 6.743321 9.357984 25 6 0 0.942941 7.293661 10.668741 26 6 0 0.243767 6.523678 11.605092 27 6 0 -0.116859 7.053670 12.830892 28 6 0 0.219751 8.374928 13.142111 29 6 0 0.917815 9.154473 12.215845 30 6 0 1.273308 8.613685 10.992171 31 6 0 -0.151461 8.928614 14.411361 32 1 0 4.408400 5.522772 0.475198 33 1 0 5.924239 8.893292 2.399231 34 1 0 0.838356 6.465956 4.698247 35 1 0 -0.579635 10.396975 4.425338 36 1 0 3.648619 8.419382 6.691333 37 1 0 0.584903 4.665806 9.389478 38 1 0 -0.025216 5.498181 11.380855 39 1 0 -0.658295 6.449074 13.549044 40 1 0 1.178507 10.178416 12.457314 41 1 0 1.813983 9.211142 10.269294 42 1 0 5.280097 8.255493 4.811046 43 1 0 5.596108 6.521131 5.014162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247996 0.000000 3 F 5.950786 5.293226 0.000000 4 O 2.845961 4.922565 4.201654 0.000000 5 H 3.744724 5.124808 4.313881 0.981549 0.000000 6 N 7.596942 7.037880 4.062946 4.797377 4.076023 7 N 5.585623 6.051515 4.041505 2.740008 1.910609 8 N 5.634087 6.202061 2.977897 2.939045 2.486102 9 N 2.562875 5.662103 5.322122 4.204343 5.168067 10 N 9.351997 11.778920 12.249885 11.749716 12.726889 11 C 6.837597 6.565392 4.513897 4.002492 3.133100 12 C 6.900864 6.792014 3.015788 4.232102 3.728738 13 C 4.671070 6.139173 2.757711 2.414661 2.476541 14 C 3.356155 4.910649 2.958998 1.378978 1.913756 15 C 3.720533 3.691863 2.415058 2.486138 2.958719 16 C 3.618657 2.337417 3.603350 2.806551 3.189304 17 C 4.741262 1.344728 3.989539 4.124531 4.394920 18 C 5.671892 2.401727 3.558680 5.043172 5.339680 19 C 5.858053 3.584043 2.339667 4.857827 5.125798 20 C 5.130613 4.058233 1.353572 3.790967 4.065491 21 C 2.869429 4.874356 3.235915 2.400589 3.214503 22 C 1.743770 5.046507 4.660786 2.909106 3.875574 23 C 1.714925 6.075556 7.056652 4.514677 5.441703 24 C 2.543134 6.206611 6.646982 4.946531 5.920811 25 C 3.989142 7.222630 7.692592 6.401207 7.377834 26 C 4.705533 8.065193 9.025862 7.372978 8.336090 27 C 6.079394 9.151154 10.065358 8.703643 9.673214 28 C 6.767371 9.478486 9.953973 9.170900 10.148402 29 C 6.299362 8.780072 8.768817 8.418921 9.386909 30 C 4.984014 7.642690 7.560033 7.035235 8.002705 31 C 8.196877 10.734850 11.208333 10.596956 11.574319 32 H 7.352869 6.856367 5.488291 4.584297 3.633515 33 H 7.406231 7.251690 2.738691 4.923604 4.573759 34 H 3.017644 2.587198 4.483214 2.439532 2.839420 35 H 6.323777 2.660057 4.490081 6.026439 6.367172 36 H 3.733626 5.620053 3.025253 3.327069 4.060252 37 H 2.444616 6.691392 8.094104 5.282526 6.154497 38 H 4.431335 8.046587 9.364829 7.234581 8.165547 39 H 6.775214 9.891082 11.077959 9.498032 10.455077 40 H 7.123115 9.274906 8.909211 9.031060 9.981150 41 H 4.918657 7.253784 6.639022 6.581595 7.521697 42 H 5.266800 6.498066 2.223553 3.351843 3.512714 43 H 4.665660 6.966154 3.798209 2.600975 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247606 0.000000 8 N 2.184366 1.354967 0.000000 9 N 8.197095 6.630533 6.149541 0.000000 10 N 15.697930 14.237343 13.665239 7.611658 0.000000 11 C 1.353799 1.319026 2.091575 7.830442 15.431225 12 C 1.321371 2.197952 1.339527 7.200338 14.602190 13 C 3.608927 2.433196 1.453659 4.892805 12.324738 14 C 4.483034 2.890105 2.442439 3.774837 11.368327 15 C 4.963442 3.794850 3.314565 3.603441 10.970566 16 C 5.585702 4.288018 4.230864 4.023119 11.126428 17 C 6.164636 5.232512 5.153927 4.838547 11.390036 18 C 6.426907 5.895133 5.519477 5.127805 11.275409 19 C 5.684682 5.397307 4.753182 5.073915 11.463439 20 C 4.800816 4.314501 3.553072 4.521103 11.461293 21 C 5.792183 4.352719 3.768329 2.409357 9.945710 22 C 7.090188 5.402090 5.044536 1.299121 8.870243 23 C 9.187166 7.247659 7.169164 2.303246 7.766039 24 C 9.309586 7.570429 7.251808 1.377662 6.860224 25 C 10.640516 8.983657 8.579307 2.458657 5.385782 26 C 11.816787 10.045220 9.752448 3.743101 4.826367 27 C 13.051632 11.345248 10.984261 4.878496 3.505823 28 C 13.232064 11.694502 11.183014 5.072192 2.591199 29 C 12.201654 10.805718 10.184525 4.220037 3.506228 30 C 10.874603 9.433727 8.845751 2.835892 4.827386 31 C 14.591000 13.099057 12.550933 6.472153 1.157545 32 H 2.150589 2.099975 3.132946 8.588584 16.195408 33 H 2.149286 3.226968 2.128902 7.345167 14.520347 34 H 5.902649 4.280615 4.497815 4.099012 11.199696 35 H 7.458043 6.976416 6.602892 5.589510 11.058942 36 H 6.045335 4.895741 4.043596 2.567331 9.705409 37 H 10.040525 8.017696 8.055505 3.346329 7.734243 38 H 11.856870 9.961144 9.810268 4.102908 5.626875 39 H 13.959568 12.182938 11.891211 5.843219 3.488396 40 H 12.520695 11.278766 10.552242 4.848629 3.489127 41 H 10.099788 8.806383 8.111047 2.457609 5.644002 42 H 3.934573 3.309160 2.068806 4.954536 12.124162 43 H 4.151368 2.778089 2.083262 5.080830 12.382872 11 12 13 14 15 11 C 0.000000 12 C 2.092973 0.000000 13 C 3.481932 2.538571 0.000000 14 C 4.070656 3.611879 1.516230 0.000000 15 C 4.719122 4.143520 2.696358 1.568608 0.000000 16 C 5.114189 5.056375 3.897955 2.589571 1.478078 17 C 5.830009 5.737012 4.983550 3.819723 2.449173 18 C 6.391508 5.868103 5.300536 4.368477 2.816440 19 C 5.870557 4.959009 4.503447 3.885709 2.438452 20 C 4.940393 3.920650 3.176378 2.672782 1.468477 21 C 5.499527 4.799401 2.594196 1.467137 1.580621 22 C 6.622661 6.176562 3.871217 2.616968 2.687296 23 C 8.503037 8.397537 6.064553 4.789219 4.902416 24 C 8.808493 8.382399 6.025045 4.833170 4.740162 25 C 10.210797 9.654790 7.302089 6.185065 5.971754 26 C 11.291926 10.882221 8.500494 7.339205 7.179827 27 C 12.584522 12.072488 9.698503 8.585140 8.353374 28 C 12.902380 12.175176 9.860227 8.844153 8.506402 29 C 11.977006 11.099634 8.855766 7.920887 7.522042 30 C 10.613128 9.796576 7.528937 6.552875 6.197114 31 C 14.298771 13.510452 11.216739 10.236582 9.861705 32 H 1.080593 3.137310 4.464564 4.891820 5.498769 33 H 3.151071 1.079891 2.879849 4.054639 4.431264 34 H 5.195323 5.484210 4.174901 2.766635 2.218299 35 H 7.446547 6.914822 6.345735 5.379123 3.814354 36 H 5.972229 4.901530 2.750654 2.174615 2.208877 37 H 9.268476 9.315093 7.001803 5.728323 5.882324 38 H 11.217438 11.003675 8.619922 7.404094 7.348130 39 H 13.432236 13.013814 10.622706 9.482093 9.285268 40 H 12.407204 11.372910 9.224205 8.393346 7.923982 41 H 9.941914 8.980580 6.797670 5.919274 5.502910 42 H 4.148826 2.668364 1.085106 2.174893 2.908642 43 H 3.893031 3.180733 1.092692 2.116959 3.558536 16 17 18 19 20 16 C 0.000000 17 C 1.344292 0.000000 18 C 2.411830 1.445847 0.000000 19 C 2.773693 2.379265 1.349352 0.000000 20 C 2.436704 2.723649 2.344935 1.333765 0.000000 21 C 2.638859 3.743617 4.085133 3.664022 2.647654 22 C 3.118084 4.180131 4.713394 4.635741 3.879616 23 C 4.785009 5.671866 6.422343 6.699596 6.157465 24 C 4.860749 5.630220 6.082140 6.237911 5.773370 25 C 6.105471 6.701075 6.967624 7.141933 6.826810 26 C 7.151944 7.719071 8.095539 8.395122 8.115987 27 C 8.356916 8.822769 9.066763 9.360759 9.172240 28 C 8.655863 9.037242 9.059454 9.245233 9.128668 29 C 7.821442 8.191948 8.072855 8.129288 8.010270 30 C 6.520407 6.992091 6.969474 7.002376 6.781543 31 C 10.015209 10.324847 10.263746 10.451286 10.404119 32 H 5.661229 6.307674 6.994299 6.625446 5.796217 33 H 5.513247 6.101572 5.983777 4.897267 3.913731 34 H 1.081342 2.108067 3.394766 3.854878 3.427226 35 H 3.307884 2.181343 1.088688 2.160309 3.324082 36 H 3.477673 4.397873 4.405565 3.727594 2.718405 37 H 5.621234 6.458025 7.295578 7.673903 7.171129 38 H 7.186239 7.813544 8.371442 8.752536 8.423627 39 H 9.203352 9.661081 9.975748 10.337386 10.158573 40 H 8.326169 8.618883 8.323276 8.284238 8.231389 41 H 5.996195 6.457736 6.292377 6.175229 5.937372 42 H 4.305073 5.236807 5.259019 4.253071 2.952692 43 H 4.680193 5.869736 6.284272 5.536272 4.206468 21 22 23 24 25 21 C 0.000000 22 C 1.477307 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615480 2.219617 1.365250 0.000000 25 C 4.864379 3.588332 2.539000 1.474579 0.000000 26 C 6.102862 4.727128 3.023477 2.507535 1.399454 27 C 7.283266 5.975490 4.405847 3.776804 2.419849 28 C 7.447457 6.306949 5.211222 4.269043 2.794584 29 C 6.478753 5.512732 4.953608 3.762281 2.420079 30 C 5.120245 4.128692 3.772894 2.484470 1.398647 31 C 8.823057 7.722859 6.621256 5.702685 4.228237 32 H 6.330682 7.342102 9.051076 9.478484 10.911177 33 H 5.010059 6.458014 8.786650 8.608779 9.785548 34 H 2.951480 3.071457 4.320458 4.694292 6.028502 35 H 4.933479 5.378236 6.852940 6.429978 7.136447 36 H 1.084755 2.125747 4.475424 3.908289 4.940417 37 H 4.931687 3.482983 1.079536 2.208882 2.944542 38 H 6.306979 4.852581 2.723940 2.737074 2.160597 39 H 8.228606 6.869408 5.064061 4.650090 3.401974 40 H 6.932317 6.144328 5.894653 4.629266 3.402395 41 H 4.458235 3.726386 4.039264 2.674023 2.143596 42 H 2.759814 4.148358 6.474846 6.207090 7.351778 43 H 3.058527 4.074460 6.036154 6.089195 7.363629 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398530 0.000000 29 C 2.783602 2.421199 1.397481 0.000000 30 C 2.409099 2.783363 2.406081 1.384270 0.000000 31 C 3.716862 2.452446 1.433654 2.452480 3.717527 32 H 11.925625 13.247068 13.642956 12.775611 11.401284 33 H 11.073875 12.194205 12.174537 11.022631 9.774864 34 H 6.932631 8.209614 8.679036 7.984279 6.664488 35 H 8.199346 9.057880 8.983864 8.029830 7.052434 36 H 6.271502 7.330633 7.305590 6.206277 4.917018 37 H 2.911531 4.247081 5.288968 5.314820 4.316049 38 H 1.083641 2.128510 3.381968 3.867168 3.397588 39 H 2.144349 1.083712 2.155337 3.403047 3.867071 40 H 3.867445 3.403171 2.154235 1.083848 2.145696 41 H 3.387092 3.865827 3.390266 2.143686 1.082513 42 H 8.632663 9.741121 9.748231 8.641106 7.374887 43 H 8.490460 9.696538 9.919945 8.982491 7.668244 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461302 4.166543 0.000000 34 H 10.069211 5.609720 6.086349 0.000000 35 H 10.102479 8.015108 6.976142 4.187850 0.000000 36 H 8.619673 6.899852 4.881104 3.960536 5.188809 37 H 6.628203 9.737449 9.759288 5.031145 7.671058 38 H 4.579058 11.772464 11.295678 6.807318 8.525537 39 H 2.673685 14.051864 13.176581 8.976461 9.941535 40 H 2.673785 13.254370 11.195470 8.608204 8.225051 41 H 4.593421 10.782365 8.884431 6.286847 6.425529 42 H 11.050835 5.198770 2.576540 4.790014 6.250693 43 H 11.275543 4.796829 3.545798 4.768548 7.314962 36 37 38 39 40 36 H 0.000000 37 H 5.545780 0.000000 38 H 6.634914 2.242917 0.000000 39 H 8.334256 4.693355 2.450721 0.000000 40 H 6.514767 6.336628 4.950991 4.298106 0.000000 41 H 4.098118 4.790072 4.290023 4.949540 2.475254 42 H 2.494806 7.476145 8.883214 10.718221 8.887411 43 H 3.195148 6.906359 8.554559 10.581444 9.396352 41 42 43 41 H 0.000000 42 H 6.536029 0.000000 43 H 7.011207 1.774579 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203073 0.0637708 0.0616469 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4820267353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000813 -0.000570 0.000403 Rot= 1.000000 0.000012 -0.000004 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1032 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1677 194. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980361 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000619 -0.000000155 -0.000001163 2 9 -0.000000577 0.000000453 -0.000000738 3 9 -0.000000091 -0.000002600 0.000002532 4 8 -0.000001188 -0.000004414 0.000000172 5 1 -0.000001074 0.000001392 0.000000074 6 7 0.000000714 0.000000311 -0.000002854 7 7 -0.000000545 -0.000000281 0.000001860 8 7 -0.000000422 -0.000001000 -0.000002363 9 7 0.000000461 -0.000000549 0.000001735 10 7 0.000001478 -0.000001851 -0.000005410 11 6 0.000001705 0.000001670 0.000001968 12 6 0.000001035 -0.000002350 0.000003853 13 6 -0.000001912 -0.000002721 0.000000315 14 6 0.000006398 0.000009377 -0.000001607 15 6 -0.000002408 -0.000005972 0.000002334 16 6 0.000001521 0.000001223 -0.000000677 17 6 0.000001829 0.000003892 -0.000000801 18 6 0.000000141 0.000001377 -0.000000007 19 6 0.000002086 -0.000004418 0.000000048 20 6 0.000005292 0.000007721 -0.000001433 21 6 -0.000004608 -0.000002114 0.000002014 22 6 0.000000537 -0.000000875 -0.000000371 23 6 -0.000002088 0.000001164 -0.000000345 24 6 0.000000271 0.000000152 -0.000000811 25 6 -0.000000282 0.000000270 -0.000000141 26 6 -0.000000859 0.000000235 -0.000000453 27 6 -0.000000749 0.000000705 -0.000000285 28 6 -0.000000131 0.000000335 -0.000000229 29 6 -0.000000897 -0.000001175 0.000000622 30 6 -0.000000522 -0.000001297 -0.000000740 31 6 -0.000003612 -0.000000324 0.000005391 32 1 0.000000317 0.000000726 -0.000000376 33 1 0.000000952 -0.000000216 -0.000000036 34 1 -0.000000580 0.000000932 -0.000000709 35 1 0.000002126 0.000002341 0.000001137 36 1 -0.000000139 0.000000836 -0.000000954 37 1 -0.000001538 -0.000000062 -0.000001186 38 1 -0.000001566 -0.000000380 -0.000000919 39 1 -0.000001592 -0.000000192 -0.000000615 40 1 0.000000104 -0.000000655 0.000000287 41 1 0.000000216 -0.000000375 0.000000095 42 1 0.000000756 -0.000000050 0.000000591 43 1 0.000000060 -0.000001085 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009377 RMS 0.000002109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005751 RMS 0.000000957 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= 3.93D-10 DEPred=-2.92D-09 R=-1.34D-01 Trust test=-1.34D-01 RLast= 2.46D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00015 0.00128 0.00188 0.00336 0.00818 Eigenvalues --- 0.01045 0.01305 0.01511 0.01611 0.01766 Eigenvalues --- 0.01838 0.01877 0.01944 0.02025 0.02073 Eigenvalues --- 0.02121 0.02131 0.02170 0.02186 0.02209 Eigenvalues --- 0.02222 0.02229 0.02234 0.02309 0.02384 Eigenvalues --- 0.02448 0.02484 0.02564 0.02609 0.02794 Eigenvalues --- 0.02847 0.03408 0.03919 0.05293 0.05448 Eigenvalues --- 0.05596 0.05871 0.06326 0.06631 0.06997 Eigenvalues --- 0.07542 0.08480 0.09159 0.10257 0.11872 Eigenvalues --- 0.13052 0.13661 0.15152 0.15850 0.15904 Eigenvalues --- 0.15972 0.15996 0.16002 0.16015 0.16111 Eigenvalues --- 0.16373 0.17471 0.19548 0.19789 0.21196 Eigenvalues --- 0.21914 0.22099 0.22896 0.22984 0.23865 Eigenvalues --- 0.24038 0.24289 0.24419 0.24501 0.24986 Eigenvalues --- 0.25174 0.25562 0.25915 0.26721 0.27745 Eigenvalues --- 0.29048 0.29619 0.30716 0.31463 0.32343 Eigenvalues --- 0.32967 0.33985 0.34365 0.34774 0.35020 Eigenvalues --- 0.35150 0.35284 0.35371 0.35388 0.35473 Eigenvalues --- 0.35488 0.35500 0.35650 0.35792 0.36003 Eigenvalues --- 0.36027 0.36099 0.36871 0.40220 0.41995 Eigenvalues --- 0.42747 0.42908 0.43416 0.46033 0.46440 Eigenvalues --- 0.46565 0.47792 0.47922 0.48645 0.49556 Eigenvalues --- 0.50279 0.51052 0.51847 0.52621 0.53599 Eigenvalues --- 0.54376 0.56401 0.57119 0.58937 0.60383 Eigenvalues --- 0.64820 0.67485 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.04089178D-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: 0.15072 0.19606 0.65321 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061066 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55788 -0.00000 -0.00001 0.00000 -0.00001 2.55787 R5 1.85486 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60589 0.00000 0.00002 0.00000 0.00002 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45498 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00001 -0.00000 -0.00000 -0.00001 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86526 -0.00000 -0.00001 -0.00000 -0.00001 2.86525 R19 2.05055 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96424 -0.00000 -0.00002 -0.00000 -0.00003 2.96421 R22 2.77249 0.00000 0.00001 0.00000 0.00001 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77502 0.00000 0.00002 0.00000 0.00002 2.77504 R25 2.98694 -0.00000 -0.00001 -0.00001 -0.00001 2.98693 R26 2.54034 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54991 -0.00000 -0.00000 -0.00000 -0.00001 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52045 -0.00000 -0.00001 -0.00000 -0.00001 2.52044 R32 2.79171 -0.00000 -0.00001 0.00000 -0.00001 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86981 -0.00000 -0.00002 0.00000 -0.00001 1.86980 A3 1.79681 -0.00000 -0.00000 -0.00000 -0.00001 1.79680 A4 1.79621 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00001 0.00000 -0.00001 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00001 1.99782 A10 2.15947 -0.00000 -0.00000 -0.00000 -0.00001 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21208 -0.00000 -0.00001 -0.00000 -0.00001 2.21207 A14 2.14512 0.00000 0.00001 -0.00000 0.00001 2.14513 A15 1.93093 -0.00000 -0.00001 0.00000 -0.00001 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96169 0.00000 0.00001 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97122 -0.00000 -0.00002 0.00000 -0.00002 1.97120 A22 2.00470 0.00000 -0.00002 0.00001 -0.00002 2.00468 A23 2.00678 -0.00000 -0.00004 0.00000 -0.00003 2.00675 A24 2.12687 -0.00000 0.00003 -0.00000 0.00003 2.12690 A25 2.10844 0.00000 0.00005 -0.00000 0.00005 2.10849 A26 2.03128 0.00000 0.00002 -0.00000 0.00002 2.03131 A27 2.15134 -0.00000 -0.00003 -0.00000 -0.00004 2.15131 A28 1.94738 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08066 0.00000 0.00005 0.00000 0.00005 2.08071 A30 2.10292 -0.00000 -0.00004 0.00000 -0.00004 2.10288 A31 2.10011 -0.00000 0.00000 0.00000 0.00001 2.10012 A32 2.08306 0.00000 0.00001 -0.00000 0.00000 2.08307 A33 2.09992 -0.00000 -0.00001 -0.00000 -0.00001 2.09991 A34 2.10735 -0.00000 -0.00001 -0.00000 -0.00001 2.10734 A35 2.07234 0.00000 0.00001 0.00000 0.00001 2.07235 A36 2.08719 -0.00000 -0.00000 -0.00000 -0.00001 2.08718 A37 2.03579 -0.00000 -0.00002 -0.00001 -0.00002 2.03576 A38 2.06113 0.00000 0.00002 0.00000 0.00002 2.06115 A39 2.17162 -0.00000 -0.00001 0.00000 -0.00000 2.17162 A40 2.12656 0.00000 0.00002 0.00001 0.00004 2.12660 A41 2.05312 -0.00000 -0.00000 0.00000 -0.00000 2.05312 A42 2.11292 0.00000 0.00002 0.00000 0.00002 2.11294 A43 2.10982 -0.00000 -0.00002 -0.00001 -0.00003 2.10979 A44 2.18935 0.00000 0.00000 0.00000 0.00001 2.18936 A45 2.02614 -0.00000 -0.00001 -0.00000 -0.00001 2.02613 A46 2.14605 0.00000 0.00004 -0.00000 0.00004 2.14609 A47 1.92957 -0.00000 -0.00003 0.00000 -0.00003 1.92955 A48 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 -0.00000 0.00000 -0.00000 1.98897 A50 2.19482 -0.00000 0.00001 0.00000 0.00001 2.19483 A51 2.09911 -0.00000 -0.00001 -0.00000 -0.00001 2.09910 A52 1.93379 0.00000 -0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 -0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00001 -0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 -0.00000 0.00000 0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 -0.00000 0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 0.00000 2.09378 A72 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00001 -0.00000 0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14156 0.00000 0.00002 0.00002 0.00003 3.14159 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00910 0.00000 0.00001 0.00001 0.00001 0.00911 D2 3.12492 0.00000 0.00002 0.00001 0.00004 3.12496 D3 -0.00768 -0.00000 -0.00002 -0.00001 -0.00003 -0.00771 D4 3.14043 -0.00000 -0.00011 -0.00000 -0.00011 3.14031 D5 -0.81320 -0.00000 -0.00011 0.00002 -0.00009 -0.81330 D6 1.73289 -0.00000 -0.00011 0.00002 -0.00009 1.73280 D7 2.95385 -0.00000 -0.00013 0.00002 -0.00011 2.95373 D8 -0.00818 0.00000 0.00000 0.00000 0.00001 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13211 0.00000 0.00001 0.00000 0.00001 -3.13210 D12 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00012 D13 3.12640 0.00000 0.00001 0.00000 0.00001 3.12641 D14 0.00525 -0.00000 0.00000 -0.00001 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00001 -0.00000 0.00000 -0.00501 D17 3.13483 -0.00000 -0.00001 -0.00000 -0.00001 3.13482 D18 -3.12941 0.00000 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0.00007 -0.00002 0.00006 -0.92286 D37 2.86121 0.00000 0.00010 -0.00002 0.00007 2.86128 D38 1.55265 -0.00000 0.00006 -0.00002 0.00004 1.55268 D39 -0.03773 -0.00000 -0.00008 -0.00001 -0.00009 -0.03782 D40 -2.56354 -0.00000 -0.00007 0.00001 -0.00006 -2.56360 D41 2.45009 -0.00000 -0.00011 0.00000 -0.00010 2.44999 D42 -0.07572 -0.00000 -0.00009 0.00001 -0.00007 -0.07579 D43 0.10071 0.00000 0.00006 -0.00001 0.00006 0.10077 D44 2.67436 0.00000 0.00005 -0.00001 0.00004 2.67440 D45 -2.36226 0.00000 0.00007 -0.00000 0.00007 -2.36220 D46 0.21138 0.00000 0.00006 -0.00001 0.00005 0.21143 D47 -2.85104 0.00000 0.00002 0.00001 0.00002 -2.85102 D48 0.30501 0.00000 0.00002 -0.00000 0.00001 0.30503 D49 -0.25555 -0.00000 -0.00001 -0.00001 -0.00002 -0.25557 D50 2.90051 -0.00000 -0.00001 -0.00001 -0.00003 2.90048 D51 2.32412 -0.00000 -0.00002 0.00000 -0.00002 2.32410 D52 -0.80301 -0.00000 -0.00002 -0.00000 -0.00002 -0.80303 D53 0.02729 0.00000 -0.00001 0.00000 -0.00001 0.02728 D54 3.04042 0.00000 -0.00001 -0.00001 -0.00002 3.04040 D55 -2.52423 -0.00000 -0.00000 0.00002 0.00001 -2.52422 D56 0.48890 -0.00000 -0.00001 0.00000 -0.00000 0.48889 D57 1.18740 -0.00000 -0.00003 0.00001 -0.00003 1.18737 D58 -2.08266 -0.00000 -0.00004 -0.00000 -0.00004 -2.08270 D59 -0.21597 0.00000 0.00002 -0.00001 0.00001 -0.21596 D60 -2.56737 0.00000 0.00001 -0.00001 0.00000 -2.56737 D61 2.31304 0.00000 0.00004 -0.00000 0.00003 2.31308 D62 -0.03836 0.00000 0.00002 -0.00000 0.00002 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 -0.00000 3.13289 D64 -0.20422 0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00001 0.00001 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85013 -0.00000 0.00002 0.00001 0.00003 -2.85010 D68 0.46628 0.00000 0.00005 0.00002 0.00007 0.46634 D69 0.48306 0.00000 0.00003 0.00001 0.00003 0.48309 D70 -2.48372 0.00000 0.00005 0.00002 0.00007 -2.48364 D71 -0.25602 -0.00000 -0.00004 -0.00001 -0.00005 -0.25607 D72 2.69847 -0.00000 -0.00007 -0.00002 -0.00009 2.69838 D73 2.76921 0.00000 0.00003 -0.00001 0.00002 2.76923 D74 -0.23949 0.00000 0.00003 0.00000 0.00003 -0.23946 D75 -0.08914 -0.00000 -0.00025 -0.00003 -0.00028 -0.08943 D76 3.02519 -0.00000 -0.00023 -0.00002 -0.00025 3.02493 D77 1.25023 0.00000 -0.00024 -0.00003 -0.00027 1.24996 D78 -1.91862 0.00000 -0.00022 -0.00002 -0.00024 -1.91886 D79 -2.68598 -0.00000 -0.00024 -0.00003 -0.00027 -2.68625 D80 0.42835 -0.00000 -0.00022 -0.00002 -0.00024 0.42811 D81 0.00517 0.00000 0.00003 0.00001 0.00004 0.00521 D82 -3.13551 -0.00000 -0.00005 0.00001 -0.00004 -3.13556 D83 3.13954 0.00000 0.00013 0.00000 0.00013 3.13967 D84 -0.00114 -0.00000 0.00005 0.00000 0.00005 -0.00109 D85 3.13753 0.00000 0.00110 0.00000 0.00110 3.13863 D86 -0.00410 0.00000 0.00112 -0.00000 0.00112 -0.00298 D87 -0.00501 0.00000 0.00119 0.00000 0.00119 -0.00382 D88 3.13655 0.00000 0.00121 -0.00000 0.00120 3.13775 D89 3.14148 0.00000 0.00008 -0.00000 0.00008 3.14156 D90 -0.00018 0.00000 0.00015 -0.00000 0.00015 -0.00003 D91 -0.00008 0.00000 0.00007 0.00000 0.00007 -0.00002 D92 3.14144 -0.00000 0.00013 0.00000 0.00014 3.14158 D93 -3.14127 -0.00000 -0.00008 0.00001 -0.00007 -3.14134 D94 0.00020 -0.00000 -0.00006 0.00000 -0.00006 0.00014 D95 0.00029 -0.00000 -0.00006 0.00000 -0.00005 0.00023 D96 -3.14142 0.00000 -0.00004 -0.00000 -0.00004 -3.14147 D97 -0.00013 0.00000 -0.00003 -0.00000 -0.00003 -0.00016 D98 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14153 0.00000 -0.00010 -0.00000 -0.00010 3.14143 D100 -0.00005 0.00000 -0.00007 -0.00000 -0.00007 -0.00012 D101 0.00015 -0.00000 -0.00002 0.00000 -0.00002 0.00013 D102 -3.14130 -0.00000 -0.00001 0.00000 -0.00000 -3.14130 D103 -3.14146 0.00000 -0.00005 -0.00000 -0.00005 -3.14151 D104 0.00028 -0.00000 -0.00004 0.00000 -0.00004 0.00025 D105 0.00006 0.00000 0.00003 0.00000 0.00003 0.00009 D106 3.14155 -0.00000 0.00002 0.00000 0.00002 3.14157 D107 3.14150 0.00000 0.00002 -0.00000 0.00002 3.14151 D108 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00028 0.00000 0.00001 -0.00000 0.00001 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14142 0.00000 0.00002 -0.00000 0.00002 3.14144 D112 -0.00006 -0.00000 0.00001 0.00000 0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003423 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-2.924144D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736369 5.274855 7.320912 2 9 0 -1.123075 7.876632 3.772035 3 9 0 3.835420 9.718917 3.966003 4 8 0 3.139555 5.676856 4.877770 5 1 0 3.375812 5.429614 3.957722 6 7 0 5.315294 7.409294 0.968814 7 7 0 4.492673 6.003563 2.517674 8 7 0 4.995989 7.113723 3.109407 9 7 0 2.017720 7.547284 8.472102 10 7 0 -0.450821 9.375513 15.436376 11 6 0 4.704494 6.230982 1.235783 12 6 0 5.476666 7.937792 2.169095 13 6 0 4.934616 7.259191 4.554469 14 6 0 3.531349 6.986425 5.059815 15 6 0 2.381278 8.044112 4.921529 16 6 0 1.045401 7.519500 4.568073 17 6 0 0.091932 8.346578 4.105512 18 6 0 0.284368 9.776964 4.191778 19 6 0 1.559716 10.217564 4.181853 20 6 0 2.589912 9.395345 4.385714 21 6 0 3.041157 7.614171 6.291950 22 6 0 2.292225 6.927092 7.364073 23 6 0 1.092774 5.481168 8.897045 24 6 0 1.334473 6.743322 9.357973 25 6 0 0.942929 7.293616 10.668796 26 6 0 0.244754 6.523279 11.605601 27 6 0 -0.115827 7.053261 12.831419 28 6 0 0.219852 8.374855 13.142214 29 6 0 0.916962 9.154736 12.215515 30 6 0 1.272408 8.613960 10.991821 31 6 0 -0.151321 8.928535 14.411479 32 1 0 4.408326 5.522822 0.475206 33 1 0 5.924526 8.893052 2.399448 34 1 0 0.838248 6.466160 4.697937 35 1 0 -0.579306 10.397337 4.425116 36 1 0 3.648503 8.419329 6.691382 37 1 0 0.584104 4.666030 9.389186 38 1 0 -0.023418 5.497488 11.381734 39 1 0 -0.656484 6.448386 13.549924 40 1 0 1.176948 10.178936 12.456657 41 1 0 1.812344 9.211683 10.268612 42 1 0 5.280190 8.255244 4.811207 43 1 0 5.595968 6.520831 5.014267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247874 0.000000 3 F 5.950723 5.293232 0.000000 4 O 2.845958 4.922568 4.201643 0.000000 5 H 3.744699 5.124681 4.313865 0.981547 0.000000 6 N 7.596953 7.037688 4.062946 4.797408 4.076064 7 N 5.585636 6.051316 4.041472 2.740022 1.910637 8 N 5.634122 6.201939 2.977870 2.939054 2.486128 9 N 2.562875 5.662481 5.322119 4.204312 5.168033 10 N 9.352003 11.779449 12.249867 11.749682 12.726851 11 C 6.837598 6.565158 4.513877 4.002519 3.133136 12 C 6.900889 6.791888 3.015788 4.232120 3.728771 13 C 4.671143 6.139141 2.757675 2.414654 2.476556 14 C 3.356185 4.910652 2.958952 1.378990 1.913756 15 C 3.720447 3.691866 2.415063 2.486121 2.958652 16 C 3.618561 2.337415 3.603350 2.806551 3.189195 17 C 4.741144 1.344729 3.989546 4.124537 4.394814 18 C 5.671752 2.401738 3.558696 5.043170 5.339594 19 C 5.857923 3.584032 2.339673 4.857800 5.125711 20 C 5.130532 4.058247 1.353568 3.790961 4.065445 21 C 2.869431 4.874391 3.235867 2.400579 3.214484 22 C 1.743768 5.046646 4.660752 2.909083 3.875542 23 C 1.714927 6.075686 7.056613 4.514662 5.441675 24 C 2.543135 6.206983 6.646972 4.946503 5.920778 25 C 3.989144 7.223129 7.692595 6.401177 7.377800 26 C 4.705533 8.066429 9.025987 7.372925 8.336048 27 C 6.079396 9.152319 10.065469 8.703594 9.673173 28 C 6.767376 9.479026 9.953978 9.170873 10.148371 29 C 6.299368 8.779957 8.768702 8.418911 9.386885 30 C 4.984020 7.642467 7.559899 7.035229 8.002682 31 C 8.196883 10.735388 11.208334 10.596928 11.574288 32 H 7.352858 6.856085 5.488269 4.584329 3.633550 33 H 7.406269 7.251606 2.738706 4.923623 4.573792 34 H 3.017586 2.587182 4.483212 2.439540 2.839292 35 H 6.323590 2.660104 4.490082 6.026421 6.367078 36 H 3.733668 5.620059 3.025154 3.327067 4.060253 37 H 2.444615 6.691398 8.094049 5.282516 6.154469 38 H 4.431331 8.048421 9.365049 7.234509 8.165496 39 H 6.775213 9.892659 11.078136 9.497969 10.455029 40 H 7.123120 9.274340 8.909001 9.031062 9.981131 41 H 4.918671 7.252900 6.638749 6.581616 7.521689 42 H 5.266878 6.498079 2.223526 3.351841 3.512731 43 H 4.665788 6.966123 3.798175 2.600940 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630511 6.149516 0.000000 10 N 15.697913 14.237312 13.665197 7.611651 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200326 14.602154 13 C 3.608930 2.433198 1.453661 4.892762 12.324677 14 C 4.483032 2.890095 2.442431 3.774829 11.368308 15 C 4.963407 3.794779 3.314532 3.603551 10.970662 16 C 5.585589 4.287876 4.230781 4.023384 11.126701 17 C 6.164487 5.232349 5.153827 4.838868 11.390425 18 C 6.426787 5.894999 5.519398 5.128075 11.275755 19 C 5.684574 5.397179 4.753099 5.074091 11.463664 20 C 4.800762 4.314425 3.553022 4.521205 11.461395 21 C 5.792189 4.352714 3.768341 2.409349 9.945691 22 C 7.090191 5.402079 5.044536 1.299122 8.870240 23 C 9.187176 7.247661 7.169175 2.303245 7.766046 24 C 9.309589 7.570414 7.251791 1.377661 6.860225 25 C 10.640518 8.983636 8.579278 2.458656 5.385783 26 C 11.816796 10.045166 9.752342 3.743102 4.826375 27 C 13.051638 11.345197 10.984163 4.878497 3.505835 28 C 13.232064 11.694481 11.182985 5.072194 2.591197 29 C 12.201646 10.805726 10.184566 4.220037 3.506212 30 C 10.874596 9.433740 8.845802 2.835890 4.827375 31 C 14.590998 13.099036 12.550903 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588584 16.195405 33 H 2.149283 3.226969 2.128905 7.345158 14.520307 34 H 5.902526 4.280463 4.497730 4.099305 11.200005 35 H 7.457931 6.976285 6.602811 5.589762 11.059316 36 H 6.045342 4.895752 4.043621 2.567270 9.705342 37 H 10.040534 8.017705 8.055529 3.346330 7.734262 38 H 11.856887 9.961062 9.810099 4.102909 5.626888 39 H 13.959578 12.182866 11.891068 5.843220 3.488420 40 H 12.520678 11.278793 10.552331 4.848626 3.489104 41 H 10.099778 8.806432 8.111180 2.457611 5.643983 42 H 3.934572 3.309161 2.068808 4.954500 12.124096 43 H 4.151365 2.778093 2.083263 5.080756 12.382780 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611873 1.516224 0.000000 15 C 4.719057 4.143504 2.696362 1.568594 0.000000 16 C 5.114039 5.056301 3.897940 2.589578 1.478078 17 C 5.829822 5.736914 4.983529 3.819725 2.449179 18 C 6.391355 5.868029 5.300522 4.368465 2.816442 19 C 5.870418 4.958937 4.503417 3.885668 2.438438 20 C 4.940316 3.920614 3.176361 2.672754 1.468488 21 C 5.499521 4.799413 2.594231 1.467143 1.580615 22 C 6.622654 6.176566 3.871226 2.616973 2.687319 23 C 8.503039 8.397548 6.064576 4.789235 4.902412 24 C 8.808491 8.382392 6.025015 4.833169 4.740242 25 C 10.210793 9.654773 7.302037 6.185058 5.971865 26 C 11.291938 10.882160 8.500285 7.339177 7.180145 27 C 12.584531 12.072429 9.698314 8.585114 8.353663 28 C 12.902376 12.175158 9.860176 8.844146 8.506516 29 C 11.976988 11.099658 8.855859 7.920898 7.521963 30 C 10.613109 9.796606 7.529055 6.552891 6.196996 31 C 14.298765 13.510432 11.216688 10.236574 9.861815 32 H 1.080594 3.137306 4.464565 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054637 4.431276 34 H 5.195160 5.484129 4.174891 2.766663 2.218303 35 H 7.446402 6.914751 6.345709 5.379093 3.814334 36 H 5.972231 4.901545 2.750710 2.174615 2.208852 37 H 9.268477 9.315112 7.001852 5.728345 5.882281 38 H 11.217464 11.003578 8.619585 7.404050 7.348612 39 H 13.432253 13.013728 10.622429 9.482055 9.285663 40 H 12.407173 11.372961 9.224400 8.393366 7.923764 41 H 9.941887 8.980658 6.797958 5.919317 5.502563 42 H 4.148822 2.668358 1.085107 2.174892 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743643 4.085130 3.663992 2.647629 22 C 3.118194 4.180245 4.713461 4.635763 3.879627 23 C 4.785085 5.671953 6.422376 6.699591 6.157460 24 C 4.860983 5.630514 6.082374 6.238054 5.773449 25 C 6.105763 6.701464 6.967961 7.142151 6.826927 26 C 7.152643 7.720046 8.096469 8.395767 8.116360 27 C 8.357555 8.823678 9.067641 9.361370 9.172585 28 C 8.656157 9.037652 9.059822 9.245479 9.128794 29 C 7.821372 8.191821 8.072651 8.129111 8.010145 30 C 6.520269 6.991872 6.969174 7.002125 6.781373 31 C 10.015496 10.325250 10.264109 10.451530 10.404240 32 H 5.661055 6.307454 6.994117 6.625287 5.796132 33 H 5.513206 6.101512 5.983739 4.897231 3.913720 34 H 1.081342 2.108062 3.394762 3.854853 3.427235 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477682 4.397865 4.405519 3.727522 2.718332 37 H 5.621229 6.458009 7.295515 7.673830 7.171082 38 H 7.187272 7.814987 8.372820 8.753497 8.424196 39 H 9.204202 9.662307 9.976949 10.338229 10.159055 40 H 8.325843 8.618377 8.322650 8.283742 8.231075 41 H 5.995651 6.456936 6.291435 6.174483 5.936903 42 H 4.305098 5.236828 5.259046 4.253083 2.952705 43 H 4.680180 5.869719 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447451 6.306954 5.211227 4.269046 2.794587 29 C 6.478747 5.512734 4.953611 3.762283 2.420079 30 C 5.120238 4.128693 3.772896 2.484471 1.398646 31 C 8.823050 7.722863 6.621261 5.702688 4.228240 32 H 6.330671 7.342094 9.051076 9.478488 10.911185 33 H 5.010082 6.458026 8.786669 8.608774 9.785531 34 H 2.951545 3.071610 4.320590 4.694571 6.028830 35 H 4.933440 5.378266 6.852934 6.430198 7.136793 36 H 1.084755 2.125740 4.475431 3.908253 4.940362 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932309 6.144326 5.894655 4.629265 3.402394 41 H 4.458236 3.726391 4.039273 2.674029 2.143598 42 H 2.759863 4.148378 6.474876 6.207066 7.351728 43 H 3.058582 4.074476 6.036192 6.089140 7.363536 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247121 13.642965 12.775573 11.401241 33 H 11.073793 12.194127 12.174517 11.022674 9.774915 34 H 6.933349 8.210267 8.679363 7.984272 6.664421 35 H 8.200412 9.058895 8.984257 8.029519 7.052013 36 H 6.271368 7.330510 7.305536 6.206301 4.917060 37 H 2.911534 4.247087 5.288977 5.314829 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632445 9.740922 9.748179 8.641216 7.375024 43 H 8.490064 9.696183 9.919857 8.982679 7.668475 31 32 33 34 35 31 C 0.000000 32 H 15.053536 0.000000 33 H 13.461280 4.166536 0.000000 34 H 10.069529 5.609528 6.086303 0.000000 35 H 10.102870 8.014933 6.976104 4.187844 0.000000 36 H 8.619619 6.899850 4.881126 3.960584 5.188722 37 H 6.628214 9.737443 9.759317 5.031190 7.670944 38 H 4.579060 11.772567 11.295546 6.808372 8.527136 39 H 2.673688 14.051947 13.176464 8.977316 9.942951 40 H 2.673785 13.254296 11.195555 8.607971 8.224219 41 H 4.593419 10.782282 8.884554 6.286428 6.424344 42 H 11.050785 5.198767 2.576538 4.790042 6.250705 43 H 11.275458 4.796830 3.545794 4.768538 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634723 2.242912 0.000000 39 H 8.334094 4.693356 2.450719 0.000000 40 H 6.514844 6.336638 4.950989 4.298105 0.000000 41 H 4.098277 4.790087 4.290024 4.949539 2.475247 42 H 2.494872 7.476200 8.882865 10.717929 8.887637 43 H 3.195251 6.906445 8.553910 10.580919 9.396736 41 42 43 41 H 0.000000 42 H 6.536359 0.000000 43 H 7.011750 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203039 0.0637703 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4798830157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000894 0.000636 -0.000433 Rot= 1.000000 -0.000013 0.000005 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2836 2048. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000940 0.000000091 -0.000000522 2 9 0.000000554 0.000001860 -0.000000497 3 9 0.000001153 -0.000000115 0.000000782 4 8 -0.000000422 -0.000000088 -0.000000487 5 1 -0.000000402 0.000000189 0.000000046 6 7 0.000000884 -0.000000074 0.000000256 7 7 0.000000211 0.000000008 0.000000061 8 7 0.000000398 -0.000000336 0.000000446 9 7 -0.000000310 -0.000000106 -0.000000031 10 7 -0.000000833 -0.000000364 0.000000615 11 6 0.000000308 0.000000033 0.000000073 12 6 0.000000897 -0.000000498 0.000000754 13 6 0.000000217 -0.000000508 0.000000387 14 6 -0.000000009 -0.000000325 0.000000254 15 6 0.000000708 0.000000552 -0.000000004 16 6 0.000000367 0.000000935 -0.000000227 17 6 0.000000812 0.000001468 -0.000000148 18 6 0.000001312 0.000001139 0.000000276 19 6 0.000001735 0.000000904 0.000000384 20 6 0.000000891 0.000000093 0.000000232 21 6 0.000000235 -0.000000357 0.000000255 22 6 -0.000000361 -0.000000203 -0.000000169 23 6 -0.000001154 -0.000000047 -0.000000569 24 6 -0.000000718 -0.000000194 -0.000000287 25 6 -0.000000677 -0.000000248 -0.000000220 26 6 -0.000001186 -0.000000248 -0.000000535 27 6 -0.000001144 -0.000000317 -0.000000352 28 6 -0.000000658 -0.000000527 -0.000000194 29 6 -0.000000265 -0.000000392 0.000000099 30 6 -0.000000239 -0.000000441 0.000000038 31 6 -0.000000578 -0.000000790 -0.000000829 32 1 0.000000198 0.000000387 -0.000000036 33 1 0.000001236 -0.000000621 0.000000889 34 1 -0.000000083 0.000000983 -0.000000445 35 1 0.000001514 0.000001588 0.000000063 36 1 0.000000289 -0.000000456 0.000000363 37 1 -0.000001511 0.000000162 -0.000000855 38 1 -0.000001542 0.000000035 -0.000000733 39 1 -0.000001521 -0.000000186 -0.000000710 40 1 0.000000120 -0.000000702 0.000000319 41 1 0.000000072 -0.000000506 0.000000283 42 1 0.000000642 -0.000000829 0.000000685 43 1 -0.000000196 -0.000000949 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000088 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 67 79 80 81 DE= -2.84D-09 DEPred=-2.92D-09 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.45D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00034 0.00074 0.00234 0.00313 0.00756 Eigenvalues --- 0.01170 0.01325 0.01492 0.01619 0.01746 Eigenvalues --- 0.01833 0.01880 0.01933 0.01998 0.02052 Eigenvalues --- 0.02119 0.02128 0.02169 0.02190 0.02212 Eigenvalues --- 0.02221 0.02231 0.02235 0.02300 0.02386 Eigenvalues --- 0.02429 0.02495 0.02567 0.02603 0.02768 Eigenvalues --- 0.02915 0.03402 0.03853 0.05275 0.05478 Eigenvalues --- 0.05614 0.05885 0.06388 0.06622 0.07018 Eigenvalues --- 0.07528 0.08529 0.09188 0.10256 0.11796 Eigenvalues --- 0.13108 0.14301 0.15079 0.15843 0.15899 Eigenvalues --- 0.15946 0.16001 0.16003 0.16015 0.16102 Eigenvalues --- 0.16386 0.17361 0.19565 0.19845 0.21173 Eigenvalues --- 0.21895 0.22302 0.22825 0.23031 0.23762 Eigenvalues --- 0.24043 0.24290 0.24357 0.24568 0.24989 Eigenvalues --- 0.25184 0.25691 0.25963 0.26763 0.27757 Eigenvalues --- 0.29029 0.29726 0.30637 0.31418 0.32168 Eigenvalues --- 0.32954 0.34098 0.34439 0.34848 0.35012 Eigenvalues --- 0.35254 0.35308 0.35359 0.35389 0.35468 Eigenvalues --- 0.35483 0.35514 0.35639 0.35802 0.35979 Eigenvalues --- 0.36020 0.36105 0.36920 0.40317 0.41993 Eigenvalues --- 0.42409 0.42752 0.43783 0.46027 0.46442 Eigenvalues --- 0.46657 0.47853 0.48023 0.48679 0.49345 Eigenvalues --- 0.50313 0.50979 0.51785 0.52443 0.53478 Eigenvalues --- 0.54414 0.56387 0.56892 0.58944 0.60390 Eigenvalues --- 0.64820 0.67615 1.30194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.65324153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.05668 0.12645 0.14327 0.67361 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96422 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00001 -0.00001 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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3.14182 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00911 -0.00000 -0.00001 0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 -0.00001 0.00001 -0.00001 3.12496 D3 -0.00771 0.00000 0.00001 -0.00001 0.00000 -0.00771 D4 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D5 -0.81330 0.00000 -0.00001 0.00001 0.00000 -0.81329 D6 1.73280 -0.00000 -0.00001 0.00002 0.00000 1.73280 D7 2.95373 0.00000 -0.00001 0.00001 0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 -0.00000 0.00000 -0.00000 3.12641 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 -0.00000 0.00000 3.13482 D18 -3.12942 0.00000 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3.04038 D55 -2.52422 -0.00000 -0.00001 -0.00001 -0.00002 -2.52424 D56 0.48889 0.00000 -0.00000 -0.00001 -0.00001 0.48888 D57 1.18737 -0.00000 -0.00000 -0.00002 -0.00002 1.18735 D58 -2.08270 0.00000 0.00001 -0.00002 -0.00001 -2.08271 D59 -0.21596 0.00000 0.00001 -0.00001 -0.00000 -0.21596 D60 -2.56737 0.00000 0.00001 -0.00001 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 0.00000 0.00000 -0.00001 -0.00000 -0.20423 D65 -0.02330 -0.00000 -0.00001 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85011 D68 0.46634 -0.00000 -0.00001 0.00001 -0.00001 0.46634 D69 0.48309 0.00000 -0.00001 0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00001 0.00001 -0.00001 -2.48365 D71 -0.25607 -0.00000 0.00001 -0.00001 0.00000 -0.25607 D72 2.69838 0.00000 0.00002 -0.00001 0.00000 2.69839 D73 2.76923 0.00000 0.00001 0.00001 0.00001 2.76925 D74 -0.23946 -0.00000 -0.00000 0.00001 0.00001 -0.23945 D75 -0.08943 0.00000 0.00004 -0.00001 0.00003 -0.08940 D76 3.02493 0.00000 0.00003 -0.00001 0.00002 3.02495 D77 1.24996 0.00000 0.00003 -0.00001 0.00003 1.24999 D78 -1.91886 0.00000 0.00002 -0.00000 0.00002 -1.91884 D79 -2.68625 0.00000 0.00003 -0.00001 0.00002 -2.68622 D80 0.42811 0.00000 0.00002 -0.00000 0.00002 0.42813 D81 0.00521 -0.00000 -0.00001 0.00001 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00001 0.00001 -0.00000 -3.13556 D83 3.13967 0.00000 0.00000 0.00000 0.00001 3.13968 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13863 0.00000 0.00004 0.00000 0.00004 3.13868 D86 -0.00298 0.00000 0.00005 -0.00000 0.00004 -0.00293 D87 -0.00382 0.00000 0.00005 0.00000 0.00005 -0.00378 D88 3.13775 0.00000 0.00005 -0.00000 0.00005 3.13780 D89 3.14156 0.00000 0.00001 -0.00000 0.00000 3.14156 D90 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 D91 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 3.14158 -0.00000 0.00000 0.00000 0.00001 3.14159 D93 -3.14134 -0.00000 -0.00001 0.00001 -0.00000 -3.14134 D94 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D104 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.390677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736396 5.274842 7.320923 2 9 0 -1.123064 7.876673 3.772054 3 9 0 3.835453 9.718911 3.966033 4 8 0 3.139542 5.676852 4.877763 5 1 0 3.375793 5.429612 3.957714 6 7 0 5.315265 7.409296 0.968803 7 7 0 4.492649 6.003560 2.517660 8 7 0 4.995978 7.113711 3.109398 9 7 0 2.017726 7.547278 8.472103 10 7 0 -0.450867 9.375523 15.436356 11 6 0 4.704459 6.230986 1.235769 12 6 0 5.476652 7.937784 2.169087 13 6 0 4.934619 7.259169 4.554461 14 6 0 3.531352 6.986415 5.059816 15 6 0 2.381291 8.044117 4.921542 16 6 0 1.045408 7.519520 4.568092 17 6 0 0.091948 8.346607 4.105527 18 6 0 0.284400 9.776991 4.191788 19 6 0 1.559753 10.217581 4.181864 20 6 0 2.589938 9.395349 4.385731 21 6 0 3.041175 7.614160 6.291956 22 6 0 2.292240 6.927084 7.364078 23 6 0 1.092796 5.481156 8.897053 24 6 0 1.334483 6.743315 9.357977 25 6 0 0.942929 7.293612 10.668795 26 6 0 0.244804 6.523257 11.605623 27 6 0 -0.115789 7.053242 12.831436 28 6 0 0.219828 8.374858 13.142203 29 6 0 0.916891 9.154757 12.215482 30 6 0 1.272349 8.613978 10.991794 31 6 0 -0.151357 8.928543 14.411462 32 1 0 4.408279 5.522834 0.475190 33 1 0 5.924521 8.893040 2.399444 34 1 0 0.838243 6.466183 4.697962 35 1 0 -0.579268 10.397373 4.425118 36 1 0 3.648532 8.419309 6.691388 37 1 0 0.584127 4.666018 9.389195 38 1 0 -0.023317 5.497448 11.381778 39 1 0 -0.656407 6.448353 13.549957 40 1 0 1.176829 10.178974 12.456604 41 1 0 1.812248 9.211715 10.268569 42 1 0 5.280209 8.255214 4.811206 43 1 0 5.595964 6.520795 5.014247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950721 5.293238 0.000000 4 O 2.845955 4.922562 4.201641 0.000000 5 H 3.744697 5.124675 4.313866 0.981546 0.000000 6 N 7.596948 7.037665 4.062949 4.797406 4.076063 7 N 5.585633 6.051305 4.041476 2.740022 1.910638 8 N 5.634116 6.201927 2.977870 2.939054 2.486128 9 N 2.562875 5.662467 5.322104 4.204312 5.168033 10 N 9.352003 11.779404 12.249847 11.749684 12.726852 11 C 6.837595 6.565139 4.513882 4.002518 3.133135 12 C 6.900883 6.791869 3.015786 4.232118 3.728769 13 C 4.671134 6.139136 2.757670 2.414653 2.476554 14 C 3.356181 4.910650 2.958948 1.378990 1.913756 15 C 3.720457 3.691865 2.415061 2.486123 2.958655 16 C 3.618580 2.337415 3.603352 2.806549 3.189195 17 C 4.741173 1.344730 3.989550 4.124532 4.394809 18 C 5.671783 2.401737 3.558696 5.043167 5.339588 19 C 5.857949 3.584035 2.339672 4.857801 5.125709 20 C 5.130543 4.058247 1.353568 3.790960 4.065444 21 C 2.869430 4.874393 3.235857 2.400578 3.214483 22 C 1.743768 5.046648 4.660742 2.909082 3.875542 23 C 1.714926 6.075702 7.056606 4.514660 5.441673 24 C 2.543135 6.206978 6.646960 4.946503 5.920777 25 C 3.989144 7.223111 7.692580 6.401177 7.377800 26 C 4.705533 8.066449 9.025979 7.372923 8.336046 27 C 6.079395 9.152324 10.065459 8.703593 9.673172 28 C 6.767376 9.478990 9.953959 9.170874 10.148371 29 C 6.299368 8.779886 8.768676 8.418914 9.386887 30 C 4.984021 7.642400 7.559874 7.035232 8.002684 31 C 8.196883 10.735346 11.208315 10.596929 11.574288 32 H 7.352857 6.856064 5.488276 4.584328 3.633550 33 H 7.406261 7.251587 2.738699 4.923620 4.573789 34 H 3.017598 2.587182 4.483216 2.439539 2.839297 35 H 6.323631 2.660101 4.490082 6.026421 6.367073 36 H 3.733665 5.620062 3.025139 3.327067 4.060253 37 H 2.444614 6.691418 8.094043 5.282513 6.154467 38 H 4.431330 8.048482 9.365048 7.234506 8.165493 39 H 6.775212 9.892687 11.078129 9.497967 10.455027 40 H 7.123120 9.274239 8.908969 9.031067 9.981133 41 H 4.918672 7.252799 6.638717 6.581621 7.521693 42 H 5.266869 6.498079 2.223521 3.351840 3.512730 43 H 4.665771 6.966117 3.798170 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630513 6.149519 0.000000 10 N 15.697911 14.237317 13.665205 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200325 14.602157 13 C 3.608930 2.433197 1.453661 4.892769 12.324693 14 C 4.483030 2.890096 2.442430 3.774829 11.368311 15 C 4.963401 3.794780 3.314531 3.603542 10.970646 16 C 5.585580 4.287875 4.230777 4.023367 11.126669 17 C 6.164465 5.232338 5.153816 4.838857 11.390391 18 C 6.426757 5.894985 5.519384 5.128074 11.275731 19 C 5.684549 5.397169 4.753087 5.074093 11.463649 20 C 4.800751 4.314421 3.553016 4.521198 11.461379 21 C 5.792185 4.352714 3.768339 2.409349 9.945693 22 C 7.090187 5.402079 5.044535 1.299122 8.870240 23 C 9.187171 7.247659 7.169172 2.303245 7.766046 24 C 9.309586 7.570415 7.251791 1.377661 6.860225 25 C 10.640515 8.983638 8.579281 2.458656 5.385783 26 C 11.816792 10.045165 9.752340 3.743102 4.826375 27 C 13.051635 11.345197 10.984163 4.878497 3.505835 28 C 13.232061 11.694484 11.182991 5.072194 2.591197 29 C 12.201644 10.805732 10.184576 4.220037 3.506213 30 C 10.874593 9.433746 8.845812 2.835891 4.827376 31 C 14.590995 13.099039 12.550909 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195400 33 H 2.149284 3.226969 2.128905 7.345156 14.520311 34 H 5.902526 4.280470 4.497732 4.099279 11.199963 35 H 7.457898 6.976269 6.602797 5.589768 11.059296 36 H 6.045338 4.895752 4.043619 2.567277 9.705353 37 H 10.040530 8.017702 8.055525 3.346330 7.734262 38 H 11.856883 9.961058 9.810092 4.102910 5.626888 39 H 13.959574 12.182864 11.891065 5.843220 3.488420 40 H 12.520676 11.278801 10.552346 4.848626 3.489105 41 H 10.099776 8.806440 8.111195 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954506 12.124114 43 H 4.151366 2.778089 2.083262 5.080770 12.382811 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143498 2.696364 1.568597 0.000000 16 C 5.114034 5.056292 3.897939 2.589577 1.478077 17 C 5.829804 5.736896 4.983525 3.819724 2.449178 18 C 6.391331 5.868005 5.300518 4.368465 2.816441 19 C 5.870400 4.958916 4.503416 3.885671 2.438441 20 C 4.940308 3.920602 3.176360 2.672754 1.468487 21 C 5.499519 4.799409 2.594231 1.467142 1.580615 22 C 6.622652 6.176563 3.871227 2.616972 2.687318 23 C 8.503036 8.397544 6.064572 4.789232 4.902415 24 C 8.808489 8.382389 6.025018 4.833168 4.740237 25 C 10.210791 9.654773 7.302044 6.185058 5.971855 26 C 11.291935 10.882156 8.500283 7.339176 7.180148 27 C 12.584529 12.072427 9.698316 8.585113 8.353661 28 C 12.902374 12.175159 9.860189 8.844147 8.506502 29 C 11.976987 11.099662 8.855882 7.920901 7.521938 30 C 10.613107 9.796610 7.529076 6.552894 6.196971 31 C 14.298763 13.510434 11.216703 10.236576 9.861799 32 H 1.080594 3.137306 4.464565 4.891816 5.498690 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195164 5.484128 4.174891 2.766662 2.218302 35 H 7.446375 6.914725 6.345708 5.379096 3.814336 36 H 5.972229 4.901540 2.750710 2.174614 2.208851 37 H 9.268474 9.315106 7.001847 5.728341 5.882285 38 H 11.217461 11.003571 8.619573 7.404046 7.348626 39 H 13.432250 13.013724 10.622426 9.482053 9.285667 40 H 12.407172 11.372968 9.224430 8.393371 7.923730 41 H 9.941885 8.980665 6.797989 5.919322 5.502525 42 H 4.148823 2.668360 1.085107 2.174893 2.908687 43 H 3.893027 3.180727 1.092692 2.116955 3.558543 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773672 2.379248 1.349349 0.000000 20 C 2.436712 2.723661 2.344946 1.333758 0.000000 21 C 2.638892 3.743647 4.085138 3.664001 2.647630 22 C 3.118190 4.180249 4.713472 4.635774 3.879628 23 C 4.785089 5.671968 6.422400 6.699610 6.157464 24 C 4.860973 5.630512 6.082382 6.238062 5.773446 25 C 6.105745 6.701452 6.967959 7.142153 6.826920 26 C 7.152646 7.720065 8.096499 8.395792 8.116367 27 C 8.357550 8.823685 9.067660 9.361387 9.172587 28 C 8.656129 9.037625 9.059805 9.245469 9.128780 29 C 7.821324 8.191765 8.072601 8.129077 8.010117 30 C 6.520222 6.991817 6.969126 7.002092 6.781346 31 C 10.015465 10.325218 10.264087 10.451516 10.404225 32 H 5.661050 6.307436 6.994092 6.625268 5.796125 33 H 5.513196 6.101493 5.983714 4.897207 3.913706 34 H 1.081342 2.108063 3.394761 3.854857 3.427235 35 H 3.307878 2.181355 1.088687 2.160303 3.324075 36 H 3.477681 4.397869 4.405529 3.727532 2.718332 37 H 5.621236 6.458028 7.295541 7.673852 7.171088 38 H 7.187299 7.815038 8.372881 8.753544 8.424216 39 H 9.204210 9.662332 9.976987 10.338260 10.159064 40 H 8.325779 8.618296 8.322572 8.283685 8.231035 41 H 5.995582 6.456851 6.291353 6.174423 5.936860 42 H 4.305100 5.236829 5.259048 4.253087 2.952709 43 H 4.680178 5.869715 6.284263 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211226 4.269046 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330669 7.342092 9.051074 9.478485 10.911181 33 H 5.010077 6.458022 8.786663 8.608771 9.785530 34 H 2.951538 3.071598 4.320583 4.694549 6.028801 35 H 4.933454 5.378285 6.852969 6.430216 7.136800 36 H 1.084755 2.125742 4.475432 3.908257 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629265 3.402394 41 H 4.458239 3.726392 4.039274 2.674029 2.143599 42 H 2.759862 4.148378 6.474872 6.207069 7.351736 43 H 3.058583 4.074478 6.036188 6.089148 7.363552 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925682 13.247118 13.642960 12.775567 11.401236 33 H 11.073788 12.194124 12.174519 11.022680 9.774920 34 H 6.933340 8.210250 8.679325 7.984217 6.664367 35 H 8.200458 9.058929 8.984246 8.029468 7.051965 36 H 6.271370 7.330514 7.305545 6.206316 4.917075 37 H 2.911534 4.247087 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632443 9.740924 9.748193 8.641240 7.375047 43 H 8.490062 9.696188 9.919882 8.982721 7.668516 31 32 33 34 35 31 C 0.000000 32 H 15.053531 0.000000 33 H 13.461283 4.166537 0.000000 34 H 10.069489 5.609533 6.086300 0.000000 35 H 10.102852 8.014904 6.976077 4.187843 0.000000 36 H 8.619629 6.899848 4.881120 3.960578 5.188739 37 H 6.628214 9.737440 9.759310 5.031186 7.670983 38 H 4.579060 11.772567 11.295537 6.808387 8.527219 39 H 2.673688 14.051944 13.176458 8.977311 9.943007 40 H 2.673785 13.254289 11.195565 8.607902 8.224131 41 H 4.593419 10.782276 8.884563 6.286357 6.424255 42 H 11.050800 5.198769 2.576540 4.790044 6.250710 43 H 11.275487 4.796827 3.545798 4.768536 7.314945 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634720 2.242912 0.000000 39 H 8.334095 4.693355 2.450719 0.000000 40 H 6.514863 6.336638 4.950989 4.298106 0.000000 41 H 4.098300 4.790087 4.290025 4.949539 2.475247 42 H 2.494871 7.476195 8.882853 10.717925 8.887670 43 H 3.195255 6.906438 8.553889 10.580914 9.396792 41 42 43 41 H 0.000000 42 H 6.536394 0.000000 43 H 7.011808 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637704 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4804480650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000017 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000086 -0.000000614 2 9 0.000000579 0.000001925 -0.000000466 3 9 0.000001282 -0.000000090 0.000000663 4 8 -0.000000444 -0.000000009 -0.000000133 5 1 -0.000000335 0.000000147 -0.000000246 6 7 0.000000862 -0.000000076 0.000000487 7 7 0.000000058 -0.000000132 0.000000157 8 7 0.000000394 -0.000000400 0.000000416 9 7 -0.000000262 -0.000000238 0.000000057 10 7 -0.000000552 -0.000000771 -0.000000416 11 6 0.000000439 0.000000275 0.000000100 12 6 0.000000962 -0.000000509 0.000000523 13 6 0.000000196 -0.000000638 0.000000419 14 6 -0.000000014 -0.000000100 -0.000000042 15 6 0.000000718 0.000000128 0.000000158 16 6 0.000000277 0.000000843 -0.000000266 17 6 0.000000849 0.000001275 -0.000000180 18 6 0.000001352 0.000001560 0.000000051 19 6 0.000001444 0.000000360 0.000000584 20 6 0.000001116 0.000000603 0.000000282 21 6 0.000000021 -0.000000197 0.000000288 22 6 -0.000000316 -0.000000212 -0.000000080 23 6 -0.000001149 0.000000028 -0.000000558 24 6 -0.000000666 -0.000000121 -0.000000337 25 6 -0.000000685 -0.000000282 -0.000000249 26 6 -0.000001171 -0.000000141 -0.000000469 27 6 -0.000001105 -0.000000268 -0.000000509 28 6 -0.000000676 -0.000000411 -0.000000132 29 6 -0.000000281 -0.000000607 0.000000066 30 6 -0.000000242 -0.000000393 0.000000049 31 6 -0.000000864 -0.000000420 0.000000243 32 1 0.000000218 0.000000378 -0.000000044 33 1 0.000001213 -0.000000601 0.000000820 34 1 -0.000000088 0.000000978 -0.000000481 35 1 0.000001508 0.000001571 0.000000160 36 1 0.000000301 -0.000000483 0.000000407 37 1 -0.000001548 0.000000157 -0.000000826 38 1 -0.000001561 -0.000000016 -0.000000782 39 1 -0.000001554 -0.000000173 -0.000000672 40 1 0.000000131 -0.000000673 0.000000356 41 1 0.000000100 -0.000000530 0.000000250 42 1 0.000000602 -0.000000829 0.000000636 43 1 -0.000000112 -0.000000993 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000052 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 66 67 79 80 82 DE= 6.37D-12 DEPred=-3.39D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00038 0.00199 0.00212 0.00291 0.00721 Eigenvalues --- 0.01046 0.01246 0.01498 0.01618 0.01711 Eigenvalues --- 0.01833 0.01873 0.01933 0.01975 0.02058 Eigenvalues --- 0.02119 0.02130 0.02169 0.02187 0.02206 Eigenvalues --- 0.02219 0.02233 0.02237 0.02289 0.02366 Eigenvalues --- 0.02425 0.02483 0.02567 0.02601 0.02668 Eigenvalues --- 0.02893 0.03427 0.03846 0.05219 0.05476 Eigenvalues --- 0.05609 0.05863 0.06390 0.06624 0.06905 Eigenvalues --- 0.07505 0.08494 0.09096 0.10189 0.11870 Eigenvalues --- 0.12997 0.14072 0.15009 0.15869 0.15889 Eigenvalues --- 0.15959 0.15997 0.16004 0.16013 0.16108 Eigenvalues --- 0.16340 0.17486 0.19620 0.19824 0.21179 Eigenvalues --- 0.21934 0.22223 0.22876 0.22905 0.23881 Eigenvalues --- 0.24034 0.24259 0.24377 0.24510 0.24988 Eigenvalues --- 0.25189 0.25641 0.26021 0.26735 0.27793 Eigenvalues --- 0.28945 0.29522 0.30610 0.31357 0.32083 Eigenvalues --- 0.33000 0.34034 0.34414 0.34877 0.35002 Eigenvalues --- 0.35223 0.35309 0.35355 0.35395 0.35469 Eigenvalues --- 0.35486 0.35528 0.35637 0.35748 0.35949 Eigenvalues --- 0.36019 0.36096 0.36590 0.40383 0.42109 Eigenvalues --- 0.42643 0.42752 0.44072 0.46019 0.46343 Eigenvalues --- 0.46571 0.47738 0.48144 0.48677 0.49321 Eigenvalues --- 0.50202 0.51077 0.51750 0.52347 0.53398 Eigenvalues --- 0.54348 0.56370 0.57028 0.59007 0.60179 Eigenvalues --- 0.64838 0.66858 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.80944756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.75189645D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 0.00000 -0.00001 -0.00001 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00674 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03130 -0.00000 0.00000 0.00001 0.00001 2.03131 A27 2.15130 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94738 -0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03577 -0.00000 0.00000 -0.00001 -0.00001 2.03576 A38 2.06115 0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17161 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12659 0.00000 0.00000 0.00001 0.00001 2.12660 A41 2.05311 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10980 -0.00000 0.00000 -0.00001 -0.00001 2.10979 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D5 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 0.00000 0.00000 1.73280 D7 2.95374 0.00000 0.00000 0.00000 0.00000 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D19 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D20 -0.87078 0.00000 0.00000 0.00001 0.00001 -0.87077 D21 -3.02770 0.00000 0.00000 0.00001 0.00001 -3.02769 D22 1.18543 0.00000 0.00000 0.00001 0.00001 1.18544 D23 2.25208 0.00000 0.00000 0.00000 0.00000 2.25209 D24 0.09516 0.00000 0.00000 0.00001 0.00001 0.09517 D25 -1.97489 -0.00000 0.00000 0.00001 0.00001 -1.97488 D26 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12523 -0.00000 0.00000 0.00000 0.00000 -3.12523 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14068 0.00000 0.00000 0.00001 0.00001 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00001 -0.00001 -1.34852 D32 -2.65711 -0.00000 0.00000 -0.00001 -0.00001 -2.65712 D33 -3.01778 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76637 0.00000 0.00000 -0.00001 -0.00001 0.76636 D35 -0.54223 -0.00000 0.00000 -0.00001 -0.00001 -0.54224 D36 -0.92286 0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00001 -0.00001 2.86128 D38 1.55269 0.00000 0.00000 -0.00001 -0.00001 1.55268 D39 -0.03782 -0.00000 0.00000 0.00000 0.00000 -0.03782 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 0.00000 0.00000 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 -0.00000 -0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85101 -0.00000 0.00000 -0.00002 -0.00002 -2.85104 D48 0.30504 -0.00000 0.00000 -0.00002 -0.00002 0.30502 D49 -0.25556 -0.00000 0.00000 -0.00002 -0.00002 -0.25558 D50 2.90049 -0.00000 0.00000 -0.00001 -0.00001 2.90048 D51 2.32412 -0.00000 0.00000 -0.00003 -0.00003 2.32409 D52 -0.80302 -0.00000 0.00000 -0.00002 -0.00002 -0.80304 D53 0.02726 -0.00000 0.00000 0.00003 0.00003 0.02729 D54 3.04038 0.00000 0.00000 0.00003 0.00003 3.04041 D55 -2.52424 0.00000 0.00000 0.00002 0.00002 -2.52421 D56 0.48888 0.00000 0.00000 0.00002 0.00002 0.48890 D57 1.18735 0.00000 0.00000 0.00003 0.00003 1.18739 D58 -2.08271 0.00000 0.00000 0.00003 0.00003 -2.08268 D59 -0.21596 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20423 -0.00000 0.00000 0.00001 0.00001 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00001 0.00001 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00001 0.00001 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 0.00000 -0.00001 -0.00001 2.69838 D73 2.76925 -0.00000 0.00000 -0.00002 -0.00002 2.76923 D74 -0.23945 -0.00000 0.00000 -0.00001 -0.00001 -0.23946 D75 -0.08940 0.00000 0.00000 0.00000 0.00000 -0.08940 D76 3.02495 0.00000 0.00000 0.00000 0.00000 3.02496 D77 1.24999 -0.00000 0.00000 -0.00000 -0.00000 1.24999 D78 -1.91884 0.00000 0.00000 -0.00000 -0.00000 -1.91884 D79 -2.68622 -0.00000 0.00000 0.00000 0.00000 -2.68622 D80 0.42813 0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13556 D83 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D84 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13868 -0.00000 0.00000 0.00002 0.00002 3.13869 D86 -0.00293 0.00000 0.00000 0.00002 0.00002 -0.00291 D87 -0.00378 0.00000 0.00000 0.00002 0.00002 -0.00376 D88 3.13780 0.00000 0.00000 0.00003 0.00003 3.13782 D89 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D90 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D93 -3.14134 -0.00000 0.00000 -0.00001 -0.00001 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000025 0.000004 NO Predicted change in Energy=-1.402831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736407 5.274839 7.320921 2 9 0 -1.123075 7.876705 3.772096 3 9 0 3.835451 9.718905 3.965999 4 8 0 3.139540 5.676852 4.877760 5 1 0 3.375790 5.429611 3.957710 6 7 0 5.315268 7.409280 0.968795 7 7 0 4.492643 6.003552 2.517656 8 7 0 4.995980 7.113702 3.109391 9 7 0 2.017735 7.547275 8.472102 10 7 0 -0.450908 9.375533 15.436334 11 6 0 4.704454 6.230975 1.235764 12 6 0 5.476659 7.937769 2.169078 13 6 0 4.934621 7.259164 4.554454 14 6 0 3.531354 6.986415 5.059810 15 6 0 2.381299 8.044117 4.921540 16 6 0 1.045409 7.519529 4.568095 17 6 0 0.091945 8.346628 4.105560 18 6 0 0.284405 9.777011 4.191842 19 6 0 1.559760 10.217588 4.181899 20 6 0 2.589947 9.395352 4.385732 21 6 0 3.041182 7.614159 6.291954 22 6 0 2.292249 6.927081 7.364076 23 6 0 1.092810 5.481151 8.897052 24 6 0 1.334495 6.743310 9.357976 25 6 0 0.942936 7.293608 10.668792 26 6 0 0.244829 6.523246 11.605628 27 6 0 -0.115775 7.053235 12.831436 28 6 0 0.219812 8.374861 13.142191 29 6 0 0.916857 9.154767 12.215463 30 6 0 1.272327 8.613984 10.991780 31 6 0 -0.151387 8.928549 14.411444 32 1 0 4.408268 5.522824 0.475187 33 1 0 5.924535 8.893022 2.399432 34 1 0 0.838242 6.466191 4.697949 35 1 0 -0.579253 10.397395 4.425206 36 1 0 3.648539 8.419308 6.691387 37 1 0 0.584141 4.666012 9.389194 38 1 0 -0.023270 5.497429 11.381792 39 1 0 -0.656380 6.448339 13.549963 40 1 0 1.176772 10.178992 12.456575 41 1 0 1.812212 9.211727 10.268548 42 1 0 5.280212 8.255211 4.811195 43 1 0 5.595966 6.520792 5.014241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247904 0.000000 3 F 5.950732 5.293230 0.000000 4 O 2.845951 4.922574 4.201642 0.000000 5 H 3.744692 5.124695 4.313861 0.981546 0.000000 6 N 7.596946 7.037701 4.062937 4.797406 4.076061 7 N 5.585626 6.051331 4.041466 2.740020 1.910635 8 N 5.634112 6.201950 2.977866 2.939053 2.486126 9 N 2.562875 5.662444 5.322127 4.204311 5.168032 10 N 9.352003 11.779335 12.249872 11.749683 12.726850 11 C 6.837590 6.565173 4.513868 4.002516 3.133133 12 C 6.900882 6.791898 3.015781 4.232118 3.728768 13 C 4.671130 6.139146 2.757676 2.414654 2.476554 14 C 3.356180 4.910655 2.958953 1.378991 1.913756 15 C 3.720459 3.691867 2.415064 2.486120 2.958653 16 C 3.618586 2.337415 3.603347 2.806553 3.189201 17 C 4.741170 1.344730 3.989544 4.124541 4.394825 18 C 5.671773 2.401739 3.558695 5.043172 5.339604 19 C 5.857938 3.584031 2.339673 4.857799 5.125714 20 C 5.130545 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235875 2.400579 3.214484 22 C 1.743768 5.046636 4.660760 2.909080 3.875540 23 C 1.714927 6.075689 7.056623 4.514656 5.441669 24 C 2.543135 6.206955 6.646982 4.946500 5.920774 25 C 3.989144 7.223076 7.692604 6.401174 7.377797 26 C 4.705533 8.066426 9.026004 7.372920 8.336042 27 C 6.079395 9.152289 10.065484 8.703590 9.673169 28 C 6.767377 9.478934 9.953985 9.170872 10.148369 29 C 6.299369 8.779819 8.768701 8.418914 9.386886 30 C 4.984021 7.642340 7.559898 7.035231 8.002682 31 C 8.196883 10.735282 11.208340 10.596928 11.574287 32 H 7.352851 6.856100 5.488259 4.584326 3.633547 33 H 7.406262 7.251614 2.738701 4.923622 4.573789 34 H 3.017615 2.587183 4.483209 2.439541 2.839296 35 H 6.323609 2.660108 4.490082 6.026421 6.367087 36 H 3.733664 5.620051 3.025166 3.327069 4.060255 37 H 2.444614 6.691406 8.094059 5.282509 6.154462 38 H 4.431330 8.048478 9.365073 7.234501 8.165489 39 H 6.775212 9.892660 11.078155 9.497964 10.455024 40 H 7.123121 9.274158 8.908992 9.031067 9.981133 41 H 4.918672 7.252729 6.638739 6.581622 7.521692 42 H 5.266868 6.498082 2.223531 3.351841 3.512730 43 H 4.665765 6.966127 3.798177 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197096 6.630511 6.149520 0.000000 10 N 15.697917 14.237317 13.665211 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200330 14.602167 13 C 3.608930 2.433198 1.453661 4.892770 12.324701 14 C 4.483031 2.890094 2.442431 3.774830 11.368313 15 C 4.963405 3.794778 3.314531 3.603543 10.970640 16 C 5.585590 4.287880 4.230784 4.023364 11.126649 17 C 6.164496 5.232360 5.153836 4.838836 11.390337 18 C 6.426800 5.895011 5.519408 5.128040 11.275658 19 C 5.684581 5.397185 4.753103 5.074067 11.463601 20 C 4.800762 4.314425 3.553023 4.521198 11.461369 21 C 5.792190 4.352714 3.768342 2.409349 9.945693 22 C 7.090189 5.402077 5.044536 1.299122 8.870240 23 C 9.187170 7.247653 7.169169 2.303245 7.766046 24 C 9.309588 7.570411 7.251792 1.377661 6.860225 25 C 10.640518 8.983635 8.579283 2.458656 5.385783 26 C 11.816794 10.045160 9.752339 3.743102 4.826375 27 C 13.051638 11.345194 10.984164 4.878497 3.505835 28 C 13.232067 11.694483 11.182996 5.072195 2.591197 29 C 12.201651 10.805733 10.184584 4.220037 3.506212 30 C 10.874599 9.433746 8.845818 2.835891 4.827376 31 C 14.591001 13.099039 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195397 33 H 2.149283 3.226969 2.128905 7.345164 14.520327 34 H 5.902522 4.280463 4.497730 4.099290 11.199959 35 H 7.457947 6.976298 6.602820 5.589714 11.059186 36 H 6.045345 4.895755 4.043625 2.567277 9.705356 37 H 10.040527 8.017695 8.055522 3.346330 7.734262 38 H 11.856883 9.961051 9.810088 4.102909 5.626888 39 H 13.959576 12.182860 11.891065 5.843220 3.488420 40 H 12.520685 11.278804 10.552356 4.848626 3.489104 41 H 10.099783 8.806442 8.111204 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954510 12.124126 43 H 4.151366 2.778093 2.083262 5.080768 12.382820 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143503 2.696360 1.568592 0.000000 16 C 5.114041 5.056302 3.897941 2.589579 1.478079 17 C 5.829833 5.736922 4.983532 3.819727 2.449179 18 C 6.391369 5.868040 5.300524 4.368464 2.816442 19 C 5.870425 4.958944 4.503416 3.885665 2.438436 20 C 4.940315 3.920614 3.176359 2.672753 1.468489 21 C 5.499521 4.799414 2.594232 1.467143 1.580615 22 C 6.622651 6.176566 3.871226 2.616972 2.687319 23 C 8.503032 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382393 6.025018 4.833168 4.740238 25 C 10.210790 9.654778 7.302046 6.185059 5.971856 26 C 11.291933 10.882159 8.500281 7.339176 7.180152 27 C 12.584527 12.072432 9.698316 8.585114 8.353663 28 C 12.902374 12.175167 9.860194 8.844149 8.506499 29 C 11.976988 11.099673 8.855891 7.920904 7.521931 30 C 10.613108 9.796619 7.529083 6.552896 6.196965 31 C 14.298764 13.510444 11.216710 10.236578 9.861795 32 H 1.080594 3.137306 4.464566 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195156 5.484127 4.174891 2.766664 2.218303 35 H 7.446419 6.914763 6.345707 5.379089 3.814332 36 H 5.972234 4.901549 2.750713 2.174616 2.208851 37 H 9.268468 9.315105 7.001844 5.728341 5.882287 38 H 11.217457 11.003571 8.619567 7.404045 7.348634 39 H 13.432248 13.013728 10.622425 9.482053 9.285670 40 H 12.407174 11.372981 9.224443 8.393374 7.923719 41 H 9.941888 8.980677 6.798001 5.919325 5.502515 42 H 4.148823 2.668359 1.085107 2.174892 2.908683 43 H 3.893030 3.180725 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333756 0.000000 21 C 2.638893 3.743639 4.085122 3.663985 2.647629 22 C 3.118191 4.180237 4.713450 4.635755 3.879628 23 C 4.785092 5.671957 6.422378 6.699593 6.157467 24 C 4.860972 5.630492 6.082350 6.238039 5.773447 25 C 6.105739 6.701422 6.967915 7.142123 6.826919 26 C 7.152648 7.720046 8.096467 8.395770 8.116370 27 C 8.357546 8.823658 9.067618 9.361359 9.172588 28 C 8.656115 9.037580 9.059744 9.245428 9.128774 29 C 7.821302 8.191709 8.072527 8.129026 8.010106 30 C 6.520203 6.991767 6.969059 7.002046 6.781336 31 C 10.015447 10.325168 10.264019 10.451471 10.404217 32 H 5.661056 6.307466 6.994132 6.625294 5.796130 33 H 5.513207 6.101518 5.983747 4.897236 3.913719 34 H 1.081342 2.108063 3.394762 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477680 4.397857 4.405506 3.727511 2.718331 37 H 5.621238 6.458016 7.295521 7.673835 7.171090 38 H 7.187311 7.815035 8.372866 8.753534 8.424225 39 H 9.204210 9.662310 9.976952 10.338237 10.159067 40 H 8.325750 8.618229 8.322484 8.283625 8.231018 41 H 5.995555 6.456791 6.291272 6.174366 5.936844 42 H 4.305100 5.236831 5.259046 4.253081 2.952705 43 H 4.680181 5.869721 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342089 9.051067 9.478482 10.911178 33 H 5.010084 6.458027 8.786666 8.608778 9.785539 34 H 2.951546 3.071610 4.320599 4.694562 6.028810 35 H 4.933427 5.378248 6.852930 6.430162 7.136730 36 H 1.084755 2.125741 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143598 42 H 2.759864 4.148380 6.474873 6.207072 7.351741 43 H 3.058582 4.074475 6.036182 6.089144 7.363551 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925678 13.247114 13.642957 12.775565 11.401234 33 H 11.073795 12.194133 12.174532 11.022695 9.774934 34 H 6.933355 8.210260 8.679326 7.984212 6.664364 35 H 8.200402 9.058859 8.984152 8.029357 7.051865 36 H 6.271368 7.330513 7.305547 6.206320 4.917079 37 H 2.911534 4.247087 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632445 9.740929 9.748203 8.641253 7.375059 43 H 8.490056 9.696186 9.919888 8.982732 7.668525 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069487 5.609523 6.086301 0.000000 35 H 10.102749 8.014952 6.976113 4.187845 0.000000 36 H 8.619632 6.899852 4.881131 3.960584 5.188702 37 H 6.628214 9.737432 9.759312 5.031201 7.670945 38 H 4.579060 11.772562 11.295540 6.808411 8.527185 39 H 2.673688 14.051940 13.176466 8.977325 9.942946 40 H 2.673785 13.254287 11.195584 8.607890 8.224003 41 H 4.593419 10.782274 8.884580 6.286347 6.424139 42 H 11.050812 5.198768 2.576539 4.790043 6.250702 43 H 11.275495 4.796831 3.545795 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634716 2.242911 0.000000 39 H 8.334093 4.693355 2.450719 0.000000 40 H 6.514869 6.336638 4.950988 4.298105 0.000000 41 H 4.098306 4.790088 4.290025 4.949539 2.475247 42 H 2.494876 7.476195 8.882850 10.717928 8.887688 43 H 3.195254 6.906432 8.553876 10.580908 9.396810 41 42 43 41 H 0.000000 42 H 6.536410 0.000000 43 H 7.011823 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637705 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806934382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2156 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 0.000000113 -0.000000472 2 9 0.000000736 0.000001967 -0.000000476 3 9 0.000001471 -0.000000049 0.000000645 4 8 -0.000000416 0.000000011 -0.000000116 5 1 -0.000000387 0.000000118 -0.000000310 6 7 0.000000889 -0.000000054 0.000000674 7 7 0.000000009 -0.000000137 0.000000027 8 7 0.000000381 -0.000000341 0.000000298 9 7 -0.000000242 -0.000000261 -0.000000104 10 7 -0.000000805 -0.000000431 0.000000353 11 6 0.000000414 0.000000079 0.000000171 12 6 0.000000910 -0.000000256 0.000000416 13 6 0.000000488 -0.000000699 0.000000338 14 6 0.000000025 -0.000000275 0.000000195 15 6 0.000000305 0.000000451 -0.000000021 16 6 0.000000454 0.000000903 -0.000000122 17 6 0.000000544 0.000001413 -0.000000201 18 6 0.000001207 0.000000990 0.000000231 19 6 0.000001588 0.000001129 0.000000299 20 6 0.000000972 0.000000040 0.000000568 21 6 0.000000233 -0.000000270 0.000000103 22 6 -0.000000425 -0.000000053 -0.000000124 23 6 -0.000001243 -0.000000008 -0.000000613 24 6 -0.000000709 -0.000000188 -0.000000278 25 6 -0.000000787 -0.000000282 -0.000000266 26 6 -0.000001207 -0.000000191 -0.000000482 27 6 -0.000001226 -0.000000352 -0.000000513 28 6 -0.000000666 -0.000000394 -0.000000209 29 6 -0.000000174 -0.000000534 0.000000030 30 6 -0.000000251 -0.000000328 0.000000111 31 6 -0.000000544 -0.000000772 -0.000000507 32 1 0.000000226 0.000000355 -0.000000004 33 1 0.000001258 -0.000000607 0.000000882 34 1 -0.000000079 0.000000954 -0.000000377 35 1 0.000001484 0.000001556 0.000000036 36 1 0.000000436 -0.000000613 0.000000386 37 1 -0.000001563 0.000000159 -0.000000811 38 1 -0.000001518 0.000000006 -0.000000731 39 1 -0.000001507 -0.000000194 -0.000000676 40 1 0.000000134 -0.000000686 0.000000346 41 1 0.000000091 -0.000000525 0.000000289 42 1 0.000000586 -0.000000797 0.000000628 43 1 -0.000000155 -0.000000946 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000057 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 66 67 79 80 83 DE= -1.27D-11 DEPred=-1.40D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00170 0.00224 0.00340 0.00746 Eigenvalues --- 0.01052 0.01338 0.01521 0.01614 0.01717 Eigenvalues --- 0.01835 0.01868 0.01926 0.01964 0.02059 Eigenvalues --- 0.02119 0.02133 0.02169 0.02187 0.02211 Eigenvalues --- 0.02219 0.02234 0.02246 0.02297 0.02371 Eigenvalues --- 0.02451 0.02498 0.02563 0.02611 0.02673 Eigenvalues --- 0.02888 0.03562 0.04040 0.05281 0.05457 Eigenvalues --- 0.05635 0.05878 0.06418 0.06627 0.07059 Eigenvalues --- 0.07518 0.08641 0.09160 0.10242 0.11899 Eigenvalues --- 0.13039 0.13966 0.15092 0.15870 0.15900 Eigenvalues --- 0.15970 0.15997 0.16006 0.16013 0.16095 Eigenvalues --- 0.16329 0.17506 0.19592 0.19849 0.21163 Eigenvalues --- 0.21945 0.22266 0.22886 0.22916 0.23828 Eigenvalues --- 0.24099 0.24237 0.24382 0.24507 0.24984 Eigenvalues --- 0.25178 0.25650 0.26040 0.26703 0.27765 Eigenvalues --- 0.29088 0.29681 0.30588 0.31330 0.32134 Eigenvalues --- 0.33001 0.34146 0.34423 0.34908 0.35010 Eigenvalues --- 0.35239 0.35323 0.35371 0.35403 0.35471 Eigenvalues --- 0.35484 0.35521 0.35647 0.35769 0.35952 Eigenvalues --- 0.36019 0.36091 0.36697 0.40410 0.42267 Eigenvalues --- 0.42691 0.42751 0.44154 0.46024 0.46487 Eigenvalues --- 0.46758 0.47889 0.48243 0.48800 0.49493 Eigenvalues --- 0.50143 0.51101 0.51891 0.52435 0.53335 Eigenvalues --- 0.54399 0.56249 0.56880 0.59034 0.60260 Eigenvalues --- 0.64845 0.67395 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.03227722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90613261D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00674 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 -0.00000 -0.00000 2.03131 A27 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 0.00000 0.00000 0.00000 0.00000 1.94738 A29 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03577 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 -0.00000 0.00000 -0.00000 -0.00000 2.17162 A40 2.12660 -0.00000 0.00000 -0.00001 -0.00001 2.12660 A41 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05311 A42 2.11294 -0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 0.00000 0.00000 0.00000 0.00000 2.10980 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14030 D5 -0.81330 -0.00000 0.00000 0.00000 0.00000 -0.81329 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12942 D19 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D20 -0.87077 -0.00000 0.00000 -0.00001 -0.00001 -0.87078 D21 -3.02769 0.00000 0.00000 -0.00001 -0.00001 -3.02770 D22 1.18544 -0.00000 0.00000 -0.00001 -0.00001 1.18543 D23 2.25209 -0.00000 0.00000 -0.00001 -0.00001 2.25208 D24 0.09517 0.00000 0.00000 -0.00001 -0.00001 0.09516 D25 -1.97488 -0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12523 -0.00000 0.00000 -0.00000 -0.00000 -3.12523 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34852 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65712 0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03782 0.00000 0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85104 0.00000 0.00000 0.00001 0.00001 -2.85102 D48 0.30502 -0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25558 0.00000 0.00000 0.00001 0.00001 -0.25557 D50 2.90048 0.00000 0.00000 0.00001 0.00001 2.90048 D51 2.32409 0.00000 0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 0.00000 0.00001 0.00001 -0.80303 D53 0.02729 0.00000 0.00000 -0.00002 -0.00002 0.02728 D54 3.04041 0.00000 0.00000 -0.00001 -0.00001 3.04040 D55 -2.52421 -0.00000 0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00001 0.48889 D57 1.18739 -0.00000 0.00000 -0.00002 -0.00002 1.18737 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00001 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 -0.00000 0.00000 -0.00001 -0.00001 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00001 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69839 D73 2.76923 0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 0.00000 0.00000 0.00001 0.00001 -0.23946 D75 -0.08940 -0.00000 0.00000 -0.00000 -0.00000 -0.08940 D76 3.02496 -0.00000 0.00000 -0.00000 -0.00000 3.02496 D77 1.24999 -0.00000 0.00000 0.00000 0.00000 1.24999 D78 -1.91884 -0.00000 0.00000 0.00000 0.00000 -1.91884 D79 -2.68622 -0.00000 0.00000 -0.00000 -0.00000 -2.68622 D80 0.42814 -0.00000 0.00000 -0.00000 -0.00000 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D83 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13869 0.00000 0.00000 0.00002 0.00002 3.13871 D86 -0.00291 -0.00000 0.00000 0.00002 0.00002 -0.00289 D87 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00374 D88 3.13782 -0.00000 0.00000 0.00002 0.00002 3.13784 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D100 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D101 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.825753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736397 5.274840 7.320920 2 9 0 -1.123066 7.876707 3.772080 3 9 0 3.835464 9.718906 3.966023 4 8 0 3.139536 5.676851 4.877759 5 1 0 3.375785 5.429611 3.957709 6 7 0 5.315260 7.409287 0.968797 7 7 0 4.492641 6.003553 2.517655 8 7 0 4.995978 7.113701 3.109393 9 7 0 2.017735 7.547273 8.472104 10 7 0 -0.450901 9.375531 15.436338 11 6 0 4.704448 6.230980 1.235763 12 6 0 5.476654 7.937772 2.169082 13 6 0 4.934621 7.259157 4.554456 14 6 0 3.531354 6.986411 5.059813 15 6 0 2.381300 8.044119 4.921544 16 6 0 1.045411 7.519532 4.568096 17 6 0 0.091952 8.346630 4.105549 18 6 0 0.284414 9.777012 4.191822 19 6 0 1.559770 10.217592 4.181889 20 6 0 2.589953 9.395352 4.385737 21 6 0 3.041183 7.614155 6.291956 22 6 0 2.292246 6.927080 7.364078 23 6 0 1.092798 5.481153 8.897051 24 6 0 1.334490 6.743311 9.357976 25 6 0 0.942933 7.293608 10.668794 26 6 0 0.244845 6.523240 11.605638 27 6 0 -0.115757 7.053228 12.831447 28 6 0 0.219815 8.374860 13.142194 29 6 0 0.916842 9.154772 12.215458 30 6 0 1.272309 8.613990 10.991773 31 6 0 -0.151382 8.928548 14.411448 32 1 0 4.408262 5.522831 0.475184 33 1 0 5.924529 8.893025 2.399438 34 1 0 0.838240 6.466196 4.697958 35 1 0 -0.579246 10.397399 4.425169 36 1 0 3.648544 8.419301 6.691390 37 1 0 0.584124 4.666017 9.389190 38 1 0 -0.023238 5.497417 11.381810 39 1 0 -0.656346 6.448328 13.549981 40 1 0 1.176745 10.179001 12.456564 41 1 0 1.812181 9.211737 10.268536 42 1 0 5.280217 8.255201 4.811201 43 1 0 5.595964 6.520780 5.014240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950726 5.293234 0.000000 4 O 2.845953 4.922567 4.201641 0.000000 5 H 3.744694 5.124685 4.313864 0.981547 0.000000 6 N 7.596946 7.037678 4.062942 4.797405 4.076061 7 N 5.585629 6.051318 4.041473 2.740022 1.910636 8 N 5.634114 6.201938 2.977869 2.939054 2.486127 9 N 2.562875 5.662453 5.322114 4.204311 5.168032 10 N 9.352003 11.779355 12.249856 11.749684 12.726852 11 C 6.837592 6.565154 4.513876 4.002517 3.133134 12 C 6.900881 6.791880 3.015782 4.232117 3.728768 13 C 4.671132 6.139141 2.757674 2.414654 2.476554 14 C 3.356181 4.910652 2.958951 1.378990 1.913756 15 C 3.720458 3.691866 2.415062 2.486121 2.958654 16 C 3.618583 2.337415 3.603350 2.806551 3.189198 17 C 4.741171 1.344730 3.989547 4.124536 4.394817 18 C 5.671778 2.401738 3.558695 5.043169 5.339595 19 C 5.857944 3.584033 2.339672 4.857800 5.125712 20 C 5.130543 4.058247 1.353567 3.790960 4.065445 21 C 2.869430 4.874390 3.235865 2.400578 3.214484 22 C 1.743768 5.046642 4.660750 2.909081 3.875541 23 C 1.714927 6.075694 7.056614 4.514658 5.441671 24 C 2.543135 6.206964 6.646969 4.946501 5.920775 25 C 3.989144 7.223089 7.692590 6.401176 7.377799 26 C 4.705533 8.066454 9.025993 7.372921 8.336044 27 C 6.079395 9.152317 10.065472 8.703591 9.673170 28 C 6.767376 9.478951 9.953969 9.170873 10.148370 29 C 6.299369 8.779823 8.768682 8.418915 9.386887 30 C 4.984021 7.642341 7.559879 7.035232 8.002684 31 C 8.196883 10.735301 11.208324 10.596929 11.574288 32 H 7.352853 6.856080 5.488269 4.584327 3.633548 33 H 7.406260 7.251595 2.738697 4.923620 4.573788 34 H 3.017606 2.587183 4.483213 2.439540 2.839297 35 H 6.323621 2.660104 4.490082 6.026421 6.367080 36 H 3.733665 5.620056 3.025151 3.327068 4.060254 37 H 2.444614 6.691409 8.094049 5.282511 6.154464 38 H 4.431330 8.048517 9.365065 7.234502 8.165490 39 H 6.775212 9.892696 11.078145 9.497964 10.455025 40 H 7.123121 9.274155 8.908971 9.031068 9.981134 41 H 4.918673 7.252718 6.638717 6.581624 7.521694 42 H 5.266868 6.498081 2.223526 3.351841 3.512730 43 H 4.665768 6.966122 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149520 0.000000 10 N 15.697913 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200326 14.602163 13 C 3.608930 2.433197 1.453661 4.892770 12.324701 14 C 4.483030 2.890095 2.442431 3.774830 11.368313 15 C 4.963400 3.794780 3.314531 3.603542 10.970639 16 C 5.585581 4.287878 4.230780 4.023364 11.126651 17 C 6.164476 5.232349 5.153825 4.838844 11.390352 18 C 6.426773 5.894998 5.519394 5.128055 11.275683 19 C 5.684561 5.397178 4.753095 5.074079 11.463616 20 C 4.800753 4.314424 3.553019 4.521197 11.461369 21 C 5.792186 4.352714 3.768340 2.409349 9.945694 22 C 7.090187 5.402079 5.044536 1.299122 8.870241 23 C 9.187169 7.247656 7.169171 2.303245 7.766046 24 C 9.309585 7.570413 7.251792 1.377661 6.860225 25 C 10.640515 8.983637 8.579282 2.458656 5.385783 26 C 11.816792 10.045162 9.752338 3.743102 4.826375 27 C 13.051635 11.345195 10.984163 4.878497 3.505834 28 C 13.232063 11.694485 11.182994 5.072195 2.591197 29 C 12.201646 10.805735 10.184584 4.220037 3.506213 30 C 10.874595 9.433748 8.845819 2.835891 4.827376 31 C 14.590997 13.099041 12.550914 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195397 33 H 2.149284 3.226969 2.128905 7.345159 14.520320 34 H 5.902522 4.280467 4.497731 4.099282 11.199953 35 H 7.457917 6.976284 6.602808 5.589741 11.059228 36 H 6.045340 4.895754 4.043622 2.567278 9.705357 37 H 10.040527 8.017699 8.055524 3.346330 7.734262 38 H 11.856882 9.961053 9.810086 4.102910 5.626888 39 H 13.959574 12.182861 11.891063 5.843220 3.488420 40 H 12.520679 11.278805 10.552356 4.848626 3.489105 41 H 10.099779 8.806445 8.111205 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954509 12.124124 43 H 4.151367 2.778090 2.083262 5.080771 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719054 4.143498 2.696362 1.568595 0.000000 16 C 5.114036 5.056294 3.897940 2.589578 1.478078 17 C 5.829817 5.736905 4.983529 3.819725 2.449178 18 C 6.391348 5.868018 5.300521 4.368464 2.816441 19 C 5.870411 4.958926 4.503417 3.885669 2.438439 20 C 4.940311 3.920605 3.176360 2.672754 1.468488 21 C 5.499519 4.799410 2.594232 1.467142 1.580615 22 C 6.622651 6.176563 3.871227 2.616972 2.687318 23 C 8.503033 8.397543 6.064572 4.789232 4.902416 24 C 8.808487 8.382390 6.025019 4.833168 4.740237 25 C 10.210790 9.654775 7.302047 6.185059 5.971854 26 C 11.291934 10.882156 8.500279 7.339175 7.180155 27 C 12.584528 12.072427 9.698314 8.585113 8.353665 28 C 12.902374 12.175163 9.860195 8.844149 8.506497 29 C 11.976987 11.099669 8.855894 7.920904 7.521926 30 C 10.613107 9.796615 7.529087 6.552896 6.196959 31 C 14.298763 13.510439 11.216710 10.236578 9.861794 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195159 5.484125 4.174892 2.766663 2.218302 35 H 7.446394 6.914739 6.345708 5.379093 3.814334 36 H 5.972231 4.901543 2.750712 2.174615 2.208851 37 H 9.268470 9.315105 7.001846 5.728341 5.882284 38 H 11.217459 11.003568 8.619562 7.404044 7.348641 39 H 13.432249 13.013723 10.622421 9.482052 9.285675 40 H 12.407172 11.372977 9.224447 8.393375 7.923711 41 H 9.941886 8.980674 6.798008 5.919326 5.502504 42 H 4.148823 2.668360 1.085107 2.174893 2.908686 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743643 4.085130 3.663994 2.647629 22 C 3.118190 4.180242 4.713460 4.635765 3.879627 23 C 4.785089 5.671961 6.422388 6.699601 6.157465 24 C 4.860971 5.630500 6.082364 6.238050 5.773446 25 C 6.105739 6.701433 6.967934 7.142136 6.826917 26 C 7.152656 7.720069 8.096497 8.395791 8.116374 27 C 8.357554 8.823680 9.067649 9.361380 9.172591 28 C 8.656116 9.037594 9.059766 9.245443 9.128773 29 C 7.821296 8.191713 8.072538 8.129033 8.010100 30 C 6.520195 6.991768 6.969067 7.002050 6.781329 31 C 10.015449 10.325183 10.264043 10.451486 10.404216 32 H 5.661052 6.307449 6.994110 6.625280 5.796127 33 H 5.513198 6.101501 5.983725 4.897216 3.913708 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477680 4.397863 4.405517 3.727522 2.718331 37 H 5.621234 6.458019 7.295528 7.673842 7.171088 38 H 7.187326 7.815066 8.372903 8.753561 8.424233 39 H 9.204222 9.662339 9.976989 10.338262 10.159073 40 H 8.325740 8.618226 8.322488 8.283625 8.231009 41 H 5.995540 6.456780 6.291268 6.174360 5.936831 42 H 4.305100 5.236831 5.259048 4.253085 2.952708 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342090 9.051070 9.478483 10.911179 33 H 5.010078 6.458023 8.786663 8.608773 9.785534 34 H 2.951542 3.071603 4.320589 4.694553 6.028802 35 H 4.933442 5.378268 6.852950 6.430189 7.136763 36 H 1.084755 2.125742 4.475431 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207072 7.351740 43 H 3.058583 4.074477 6.036186 6.089148 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247116 13.642958 12.775564 11.401233 33 H 11.073789 12.194126 12.174525 11.022689 9.774929 34 H 6.933355 8.210260 8.679319 7.984199 6.664349 35 H 8.200449 9.058907 8.984190 8.029383 7.051886 36 H 6.271367 7.330513 7.305548 6.206322 4.917082 37 H 2.911534 4.247086 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632440 9.740924 9.748201 8.641255 7.375061 43 H 8.490053 9.696183 9.919890 8.982741 7.668534 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069480 5.609528 6.086298 0.000000 35 H 10.102789 8.014925 6.976089 4.187844 0.000000 36 H 8.619633 6.899849 4.881124 3.960581 5.188722 37 H 6.628214 9.737435 9.759311 5.031190 7.670962 38 H 4.579060 11.772566 11.295534 6.808418 8.527239 39 H 2.673688 14.051943 13.176458 8.977328 9.943002 40 H 2.673785 13.254285 11.195578 8.607873 8.224020 41 H 4.593419 10.782272 8.884575 6.286326 6.424146 42 H 11.050810 5.198769 2.576540 4.790044 6.250707 43 H 11.275498 4.796829 3.545799 4.768537 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634714 2.242911 0.000000 39 H 8.334092 4.693355 2.450719 0.000000 40 H 6.514873 6.336638 4.950989 4.298106 0.000000 41 H 4.098311 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476196 8.882843 10.717921 8.887691 43 H 3.195255 6.906437 8.553867 10.580903 9.396822 41 42 43 41 H 0.000000 42 H 6.536416 0.000000 43 H 7.011839 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203053 0.0637705 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807830918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000014 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2868 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000059 -0.000000510 2 9 0.000000651 0.000001933 -0.000000449 3 9 0.000001354 -0.000000116 0.000000636 4 8 -0.000000380 0.000000030 -0.000000222 5 1 -0.000000380 0.000000104 -0.000000222 6 7 0.000000926 -0.000000070 0.000000445 7 7 0.000000006 -0.000000048 0.000000090 8 7 0.000000380 -0.000000427 0.000000399 9 7 -0.000000285 -0.000000218 -0.000000020 10 7 -0.000000717 -0.000000533 0.000000084 11 6 0.000000432 0.000000142 0.000000185 12 6 0.000000922 -0.000000401 0.000000528 13 6 0.000000197 -0.000000648 0.000000428 14 6 -0.000000025 -0.000000116 0.000000073 15 6 0.000000676 0.000000154 0.000000237 16 6 0.000000293 0.000000907 -0.000000261 17 6 0.000000744 0.000001287 -0.000000247 18 6 0.000001336 0.000001525 0.000000110 19 6 0.000001281 0.000000549 0.000000504 20 6 0.000001180 0.000000459 0.000000354 21 6 0.000000123 -0.000000202 0.000000093 22 6 -0.000000346 -0.000000115 -0.000000128 23 6 -0.000001151 0.000000024 -0.000000576 24 6 -0.000000726 -0.000000176 -0.000000296 25 6 -0.000000708 -0.000000276 -0.000000278 26 6 -0.000001212 -0.000000172 -0.000000488 27 6 -0.000001182 -0.000000135 -0.000000435 28 6 -0.000000703 -0.000000366 -0.000000079 29 6 -0.000000276 -0.000000618 0.000000202 30 6 -0.000000236 -0.000000398 0.000000087 31 6 -0.000000597 -0.000000764 -0.000000465 32 1 0.000000223 0.000000374 -0.000000030 33 1 0.000001239 -0.000000607 0.000000867 34 1 -0.000000078 0.000000945 -0.000000463 35 1 0.000001550 0.000001519 0.000000184 36 1 0.000000352 -0.000000556 0.000000419 37 1 -0.000001548 0.000000147 -0.000000816 38 1 -0.000001572 -0.000000009 -0.000000780 39 1 -0.000001543 -0.000000174 -0.000000714 40 1 0.000000153 -0.000000712 0.000000337 41 1 0.000000135 -0.000000527 0.000000262 42 1 0.000000596 -0.000000809 0.000000620 43 1 -0.000000119 -0.000000963 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000053 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 66 67 79 80 84 DE= -2.86D-11 DEPred=-5.83D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00006 0.00158 0.00222 0.00253 0.00523 Eigenvalues --- 0.00954 0.01075 0.01407 0.01532 0.01651 Eigenvalues --- 0.01835 0.01847 0.01881 0.01948 0.02053 Eigenvalues --- 0.02118 0.02131 0.02168 0.02183 0.02206 Eigenvalues --- 0.02214 0.02234 0.02246 0.02277 0.02358 Eigenvalues --- 0.02406 0.02442 0.02537 0.02589 0.02623 Eigenvalues --- 0.02867 0.03473 0.03882 0.05331 0.05398 Eigenvalues --- 0.05649 0.05846 0.06451 0.06620 0.06919 Eigenvalues --- 0.07537 0.08743 0.09002 0.10037 0.11767 Eigenvalues --- 0.12858 0.13806 0.14810 0.15848 0.15892 Eigenvalues --- 0.15966 0.15983 0.16002 0.16014 0.16078 Eigenvalues --- 0.16349 0.17462 0.19326 0.19862 0.21176 Eigenvalues --- 0.21878 0.22250 0.22891 0.22927 0.23635 Eigenvalues --- 0.23971 0.24162 0.24255 0.24484 0.24985 Eigenvalues --- 0.25153 0.25591 0.26000 0.26358 0.27631 Eigenvalues --- 0.28944 0.29232 0.30460 0.31178 0.32314 Eigenvalues --- 0.32976 0.34064 0.34384 0.34912 0.35018 Eigenvalues --- 0.35249 0.35305 0.35361 0.35382 0.35465 Eigenvalues --- 0.35477 0.35507 0.35623 0.35676 0.35930 Eigenvalues --- 0.36019 0.36085 0.36575 0.40505 0.42285 Eigenvalues --- 0.42401 0.42752 0.45503 0.46029 0.46260 Eigenvalues --- 0.46654 0.47681 0.48167 0.48576 0.49289 Eigenvalues --- 0.49776 0.50995 0.51724 0.52746 0.53412 Eigenvalues --- 0.54415 0.56072 0.56853 0.58942 0.60025 Eigenvalues --- 0.64843 0.66818 1.28323 Eigenvalue 1 is 6.28D-05 Eigenvector: D85 D87 D86 D88 D25 1 0.48778 0.47438 0.45269 0.43929 0.11883 D24 D23 D22 D21 D92 1 0.11739 0.11003 0.06814 0.06670 0.06093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.33378624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22941 0.77059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 0.00000 2.96422 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 -0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10848 A26 2.03131 0.00000 0.00000 -0.00000 -0.00000 2.03130 A27 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94738 -0.00000 -0.00000 0.00000 -0.00000 1.94737 A29 2.08071 0.00000 -0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 -0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 0.00000 0.00000 2.08718 A37 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03576 A38 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 0.00000 -0.00000 0.00000 2.12660 A41 2.05311 0.00000 0.00000 -0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10980 -0.00000 -0.00000 0.00000 -0.00000 2.10980 A44 2.18936 0.00000 -0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92955 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93378 A53 2.10016 0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 -0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 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0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 -0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14031 D5 -0.81329 -0.00000 -0.00000 -0.00001 -0.00001 -0.81330 D6 1.73280 0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95373 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 0.00001 0.00001 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 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3.04040 0.00000 0.00001 -0.00001 0.00000 3.04040 D55 -2.52423 0.00000 0.00001 -0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00001 -0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 -0.00001 0.00001 1.18737 D58 -2.08270 0.00000 0.00001 -0.00001 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00000 -0.21596 D60 -2.56737 -0.00000 0.00000 -0.00001 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00001 -0.00001 -0.00000 0.46634 D69 0.48309 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00001 -0.00001 -0.00000 -2.48365 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69839 -0.00000 -0.00001 0.00001 0.00000 2.69839 D73 2.76924 -0.00000 -0.00001 -0.00000 -0.00001 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00001 -0.23946 D75 -0.08940 -0.00000 0.00000 -0.00001 -0.00001 -0.08940 D76 3.02496 0.00000 0.00000 -0.00001 -0.00001 3.02495 D77 1.24999 -0.00000 -0.00000 -0.00000 -0.00001 1.24999 D78 -1.91884 0.00000 -0.00000 -0.00001 -0.00001 -1.91885 D79 -2.68622 -0.00000 0.00000 -0.00000 -0.00000 -2.68622 D80 0.42813 -0.00000 0.00000 -0.00001 -0.00001 0.42813 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 0.00001 0.00001 -3.13556 D83 3.13968 0.00000 -0.00000 -0.00000 -0.00000 3.13968 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13871 -0.00000 -0.00002 -0.00000 -0.00002 3.13869 D86 -0.00289 -0.00000 -0.00002 -0.00001 -0.00003 -0.00292 D87 -0.00374 -0.00000 -0.00002 -0.00001 -0.00003 -0.00376 D88 3.13784 -0.00000 -0.00002 -0.00002 -0.00003 3.13781 D89 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D90 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 D91 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D93 -3.14135 -0.00000 -0.00000 0.00001 0.00001 -3.14134 D94 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D100 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D101 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.471165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736377 5.274849 7.320914 2 9 0 -1.123074 7.876678 3.772063 3 9 0 3.835440 9.718907 3.966000 4 8 0 3.139539 5.676853 4.877761 5 1 0 3.375790 5.429615 3.957711 6 7 0 5.315298 7.409283 0.968809 7 7 0 4.492652 6.003560 2.517662 8 7 0 4.995985 7.113709 3.109401 9 7 0 2.017718 7.547281 8.472099 10 7 0 -0.450847 9.375515 15.436365 11 6 0 4.704478 6.230980 1.235773 12 6 0 5.476677 7.937774 2.169093 13 6 0 4.934616 7.259172 4.554464 14 6 0 3.531347 6.986416 5.059813 15 6 0 2.381288 8.044118 4.921536 16 6 0 1.045403 7.519521 4.568087 17 6 0 0.091940 8.346610 4.105534 18 6 0 0.284392 9.776994 4.191802 19 6 0 1.559745 10.217581 4.181870 20 6 0 2.589933 9.395349 4.385722 21 6 0 3.041169 7.614163 6.291951 22 6 0 2.292228 6.927089 7.364072 23 6 0 1.092778 5.481163 8.897044 24 6 0 1.334473 6.743319 9.357971 25 6 0 0.942925 7.293614 10.668792 26 6 0 0.244814 6.523253 11.605626 27 6 0 -0.115772 7.053236 12.831442 28 6 0 0.219837 8.374855 13.142206 29 6 0 0.916885 9.154760 12.215479 30 6 0 1.272336 8.613983 10.991788 31 6 0 -0.151342 8.928536 14.411468 32 1 0 4.408300 5.522827 0.475193 33 1 0 5.924554 8.893026 2.399451 34 1 0 0.838239 6.466183 4.697952 35 1 0 -0.579274 10.397375 4.425143 36 1 0 3.648527 8.419309 6.691386 37 1 0 0.584105 4.666027 9.389185 38 1 0 -0.023299 5.497441 11.381785 39 1 0 -0.656378 6.448342 13.549968 40 1 0 1.176817 10.178979 12.456598 41 1 0 1.812225 9.211724 10.268558 42 1 0 5.280199 8.255221 4.811206 43 1 0 5.595962 6.520805 5.014258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247887 0.000000 3 F 5.950727 5.293230 0.000000 4 O 2.845956 4.922567 4.201641 0.000000 5 H 3.744697 5.124682 4.313858 0.981547 0.000000 6 N 7.596954 7.037707 4.062941 4.797411 4.076066 7 N 5.585633 6.051320 4.041462 2.740022 1.910637 8 N 5.634118 6.201946 2.977865 2.939055 2.486129 9 N 2.562875 5.662457 5.322123 4.204313 5.168033 10 N 9.352002 11.779403 12.249875 11.749684 12.726852 11 C 6.837599 6.565170 4.513868 4.002521 3.133137 12 C 6.900889 6.791904 3.015786 4.232123 3.728772 13 C 4.671136 6.139143 2.757675 2.414655 2.476556 14 C 3.356182 4.910652 2.958953 1.378989 1.913754 15 C 3.720453 3.691866 2.415063 2.486122 2.958652 16 C 3.618570 2.337415 3.603348 2.806551 3.189196 17 C 4.741156 1.344730 3.989545 4.124536 4.394814 18 C 5.671764 2.401737 3.558694 5.043170 5.339592 19 C 5.857934 3.584032 2.339673 4.857800 5.125709 20 C 5.130539 4.058246 1.353567 3.790960 4.065441 21 C 2.869430 4.874389 3.235871 2.400579 3.214483 22 C 1.743768 5.046636 4.660756 2.909083 3.875542 23 C 1.714927 6.075683 7.056618 4.514661 5.441674 24 C 2.543134 6.206965 6.646977 4.946503 5.920777 25 C 3.989143 7.223101 7.692601 6.401177 7.377800 26 C 4.705532 8.066448 9.026000 7.372922 8.336045 27 C 6.079394 9.152325 10.065482 8.703592 9.673171 28 C 6.767375 9.478985 9.953984 9.170873 10.148370 29 C 6.299368 8.779874 8.768701 8.418914 9.386887 30 C 4.984020 7.642384 7.559897 7.035232 8.002684 31 C 8.196882 10.735344 11.208341 10.596929 11.574288 32 H 7.352860 6.856097 5.488259 4.584330 3.633551 33 H 7.406269 7.251627 2.738713 4.923626 4.573793 34 H 3.017591 2.587184 4.483211 2.439539 2.839294 35 H 6.323607 2.660102 4.490082 6.026422 6.367077 36 H 3.733665 5.620060 3.025164 3.327066 4.060251 37 H 2.444615 6.691398 8.094054 5.282514 6.154468 38 H 4.431329 8.048487 9.365068 7.234504 8.165493 39 H 6.775211 9.892693 11.078153 9.497966 10.455026 40 H 7.123120 9.274224 8.908995 9.031067 9.981133 41 H 4.918672 7.252777 6.638740 6.581623 7.521693 42 H 5.266871 6.498078 2.223527 3.351841 3.512731 43 H 4.665776 6.966124 3.798175 2.600942 2.690009 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197099 6.630512 6.149519 0.000000 10 N 15.697919 14.237315 13.665203 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830437 15.431212 12 C 1.321373 2.197951 1.339525 7.200331 14.602162 13 C 3.608929 2.433199 1.453662 4.892766 12.324686 14 C 4.483036 2.890094 2.442432 3.774829 11.368311 15 C 4.963414 3.794779 3.314534 3.603543 10.970653 16 C 5.585603 4.287879 4.230786 4.023366 11.126677 17 C 6.164503 5.232351 5.153832 4.838847 11.390390 18 C 6.426799 5.894998 5.519401 5.128059 11.275724 19 C 5.684582 5.397176 4.753100 5.074081 11.463647 20 C 4.800767 4.314420 3.553022 4.521201 11.461389 21 C 5.792191 4.352712 3.768340 2.409350 9.945694 22 C 7.090194 5.402079 5.044537 1.299122 8.870240 23 C 9.187178 7.247659 7.169173 2.303245 7.766046 24 C 9.309592 7.570414 7.251792 1.377661 6.860225 25 C 10.640521 8.983636 8.579280 2.458656 5.385783 26 C 11.816798 10.045163 9.752338 3.743102 4.826376 27 C 13.051641 11.345195 10.984161 4.878497 3.505835 28 C 13.232068 11.694482 11.182989 5.072194 2.591197 29 C 12.201652 10.805731 10.184576 4.220037 3.506213 30 C 10.874600 9.433745 8.845812 2.835891 4.827376 31 C 14.591002 13.099038 12.550908 6.472155 1.157543 32 H 2.150586 2.099976 3.132943 8.588585 16.195405 33 H 2.149284 3.226969 2.128905 7.345164 14.520318 34 H 5.902541 4.280469 4.497736 4.099284 11.199976 35 H 7.457943 6.976284 6.602814 5.589746 11.059281 36 H 6.045342 4.895750 4.043618 2.567276 9.705351 37 H 10.040536 8.017703 8.055527 3.346330 7.734261 38 H 11.856889 9.961056 9.810090 4.102909 5.626888 39 H 13.959580 12.182862 11.891062 5.843220 3.488421 40 H 12.520684 11.278800 10.552346 4.848626 3.489105 41 H 10.099784 8.806440 8.111197 2.457613 5.643984 42 H 3.934572 3.309162 2.068808 4.954503 12.124106 43 H 4.151364 2.778097 2.083263 5.080762 12.382793 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070652 3.611876 1.516224 0.000000 15 C 4.719061 4.143511 2.696362 1.568595 0.000000 16 C 5.114048 5.056313 3.897941 2.589578 1.478079 17 C 5.829831 5.736928 4.983530 3.819725 2.449179 18 C 6.391360 5.868041 5.300522 4.368465 2.816442 19 C 5.870420 4.958947 4.503417 3.885670 2.438438 20 C 4.940315 3.920620 3.176360 2.672755 1.468488 21 C 5.499522 4.799415 2.594229 1.467142 1.580615 22 C 6.622656 6.176569 3.871226 2.616972 2.687316 23 C 8.503040 8.397550 6.064573 4.789233 4.902414 24 C 8.808492 8.382395 6.025015 4.833168 4.740238 25 C 10.210795 9.654778 7.302040 6.185058 5.971859 26 C 11.291939 10.882160 8.500277 7.339175 7.180154 27 C 12.584533 12.072430 9.698309 8.585113 8.353668 28 C 12.902378 12.175163 9.860182 8.844147 8.506507 29 C 11.976990 11.099668 8.855877 7.920902 7.521941 30 C 10.613111 9.796616 7.529073 6.552895 6.196973 31 C 14.298767 13.510438 11.216696 10.236576 9.861806 32 H 1.080594 3.137307 4.464566 4.891817 5.498695 33 H 3.151067 1.079891 2.879850 4.054642 4.431286 34 H 5.195172 5.484142 4.174892 2.766661 2.218303 35 H 7.446407 6.914763 6.345709 5.379095 3.814335 36 H 5.972230 4.901545 2.750705 2.174614 2.208854 37 H 9.268478 9.315112 7.001848 5.728342 5.882283 38 H 11.217465 11.003574 8.619566 7.404045 7.348633 39 H 13.432254 13.013727 10.622418 9.482052 9.285675 40 H 12.407176 11.372975 9.224426 8.393372 7.923732 41 H 9.941890 8.980673 6.797989 5.919324 5.502524 42 H 4.148823 2.668358 1.085107 2.174892 2.908681 43 H 3.893031 3.180722 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333758 0.000000 21 C 2.638891 3.743642 4.085130 3.663993 2.647631 22 C 3.118185 4.180237 4.713456 4.635761 3.879627 23 C 4.785083 5.671952 6.422380 6.699596 6.157463 24 C 4.860971 5.630500 6.082365 6.238050 5.773448 25 C 6.105746 6.701443 6.967944 7.142143 6.826925 26 C 7.152653 7.720064 8.096492 8.395788 8.116374 27 C 8.357558 8.823686 9.067655 9.361385 9.172596 28 C 8.656134 9.037621 9.059795 9.245464 9.128788 29 C 7.821325 8.191755 8.072584 8.129066 8.010123 30 C 6.520220 6.991803 6.969106 7.002079 6.781349 31 C 10.015471 10.325217 10.264079 10.451513 10.404234 32 H 5.661063 6.307463 6.994121 6.625288 5.796129 33 H 5.513222 6.101531 5.983757 4.897247 3.913732 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324077 36 H 3.477683 4.397867 4.405524 3.727528 2.718339 37 H 5.621228 6.458010 7.295520 7.673836 7.171086 38 H 7.187308 7.815041 8.372879 8.753543 8.424224 39 H 9.204220 9.662336 9.976986 10.338260 10.159075 40 H 8.325778 8.618283 8.322552 8.283673 8.231040 41 H 5.995576 6.456831 6.291325 6.174403 5.936860 42 H 4.305097 5.236827 5.259044 4.253081 2.952704 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890042 2.424745 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023476 2.507536 1.399454 27 C 7.283258 5.975493 4.405847 3.776805 2.419850 28 C 7.447452 6.306954 5.211226 4.269046 2.794586 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722863 6.621260 5.702688 4.228240 32 H 6.330672 7.342095 9.051077 9.478489 10.911185 33 H 5.010086 6.458030 8.786671 8.608779 9.785537 34 H 2.951540 3.071598 4.320582 4.694553 6.028809 35 H 4.933443 5.378264 6.852941 6.430191 7.136777 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737074 2.160598 39 H 8.228596 6.869410 5.064058 4.650090 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759859 4.148377 6.474872 6.207067 7.351731 43 H 3.058578 4.074475 6.036187 6.089141 7.363542 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925686 13.247122 13.642965 12.775571 11.401240 33 H 11.073794 12.194129 12.174525 11.022688 9.774929 34 H 6.933352 8.210263 8.679336 7.984224 6.664372 35 H 8.200444 9.058916 8.984228 8.029441 7.051934 36 H 6.271367 7.330511 7.305544 6.206316 4.917076 37 H 2.911532 4.247085 5.288976 5.314829 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403170 2.154236 1.083849 2.145695 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632437 9.740917 9.748186 8.641235 7.375044 43 H 8.490048 9.696172 9.919867 8.982709 7.668507 31 32 33 34 35 31 C 0.000000 32 H 15.053536 0.000000 33 H 13.461289 4.166537 0.000000 34 H 10.069501 5.609540 6.086318 0.000000 35 H 10.102837 8.014937 6.976122 4.187845 0.000000 36 H 8.619628 6.899849 4.881128 3.960581 5.188730 37 H 6.628212 9.737444 9.759318 5.031184 7.670953 38 H 4.579060 11.772572 11.295541 6.808401 8.527211 39 H 2.673688 14.051949 13.176463 8.977327 9.943000 40 H 2.673786 13.254293 11.195574 8.607908 8.224100 41 H 4.593419 10.782279 8.884574 6.286358 6.424215 42 H 11.050793 5.198768 2.576538 4.790041 6.250704 43 H 11.275470 4.796833 3.545788 4.768538 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634716 2.242910 0.000000 39 H 8.334091 4.693353 2.450718 0.000000 40 H 6.514864 6.336637 4.950989 4.298106 0.000000 41 H 4.098303 4.790088 4.290025 4.949539 2.475247 42 H 2.494866 7.476196 8.882846 10.717917 8.887666 43 H 3.195243 6.906439 8.553874 10.580896 9.396782 41 42 43 41 H 0.000000 42 H 6.536393 0.000000 43 H 7.011803 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203045 0.0637704 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4801390119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2644 594. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000040 -0.000000665 2 9 0.000000549 0.000001832 -0.000000456 3 9 0.000001206 -0.000000105 0.000000832 4 8 -0.000000362 -0.000000305 -0.000000590 5 1 -0.000000398 -0.000000054 -0.000000137 6 7 0.000000888 0.000000116 0.000000108 7 7 0.000000077 -0.000000100 0.000000431 8 7 0.000000364 -0.000000362 0.000000439 9 7 -0.000000264 -0.000000291 0.000000064 10 7 -0.000000423 -0.000001006 -0.000000915 11 6 0.000000503 0.000000309 0.000000391 12 6 0.000000907 -0.000000828 0.000000636 13 6 0.000000075 -0.000000730 0.000000262 14 6 0.000000176 0.000000391 -0.000000016 15 6 0.000000550 0.000000060 -0.000000022 16 6 0.000000382 0.000000993 -0.000000137 17 6 0.000000899 0.000001250 -0.000000217 18 6 0.000001384 0.000001438 0.000000080 19 6 0.000001775 0.000000292 0.000000436 20 6 0.000000941 0.000000764 0.000000208 21 6 -0.000000264 -0.000000272 0.000000581 22 6 0.000000016 -0.000000300 0.000000039 23 6 -0.000000940 0.000000101 -0.000000635 24 6 -0.000000763 0.000000005 -0.000000297 25 6 -0.000000632 -0.000000147 -0.000000232 26 6 -0.000001069 -0.000000081 -0.000000591 27 6 -0.000001075 0.000000023 -0.000000344 28 6 -0.000000747 -0.000000532 -0.000000044 29 6 -0.000000385 -0.000000616 0.000000269 30 6 -0.000000309 -0.000000687 -0.000000056 31 6 -0.000000957 -0.000000190 0.000000606 32 1 0.000000198 0.000000436 -0.000000088 33 1 0.000001160 -0.000000579 0.000000799 34 1 -0.000000121 0.000001051 -0.000000510 35 1 0.000001518 0.000001662 0.000000235 36 1 0.000000152 -0.000000293 0.000000358 37 1 -0.000001563 0.000000122 -0.000000862 38 1 -0.000001549 -0.000000041 -0.000000779 39 1 -0.000001535 -0.000000149 -0.000000669 40 1 0.000000081 -0.000000715 0.000000347 41 1 0.000000107 -0.000000519 0.000000188 42 1 0.000000624 -0.000000813 0.000000648 43 1 -0.000000066 -0.000001092 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000954 RMS 0.000000139 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 66 67 79 80 85 DE= 3.41D-11 DEPred=-1.47D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00018 0.00070 0.00173 0.00305 0.00698 Eigenvalues --- 0.01151 0.01214 0.01513 0.01620 0.01654 Eigenvalues --- 0.01837 0.01861 0.01915 0.01960 0.02059 Eigenvalues --- 0.02116 0.02129 0.02170 0.02188 0.02214 Eigenvalues --- 0.02218 0.02234 0.02243 0.02312 0.02374 Eigenvalues --- 0.02404 0.02455 0.02567 0.02579 0.02624 Eigenvalues --- 0.02911 0.03424 0.03713 0.05306 0.05493 Eigenvalues --- 0.05559 0.05758 0.06471 0.06636 0.07077 Eigenvalues --- 0.07534 0.08176 0.09016 0.10093 0.12072 Eigenvalues --- 0.12940 0.13799 0.14994 0.15887 0.15904 Eigenvalues --- 0.15940 0.15982 0.16001 0.16014 0.16095 Eigenvalues --- 0.16427 0.17528 0.19689 0.19807 0.21109 Eigenvalues --- 0.21969 0.22180 0.22874 0.23036 0.23881 Eigenvalues --- 0.24000 0.24270 0.24368 0.24634 0.24981 Eigenvalues --- 0.25197 0.25673 0.26043 0.26646 0.27686 Eigenvalues --- 0.29068 0.29619 0.30741 0.31484 0.32302 Eigenvalues --- 0.32989 0.33922 0.34410 0.34903 0.35019 Eigenvalues --- 0.35126 0.35336 0.35375 0.35406 0.35474 Eigenvalues --- 0.35488 0.35504 0.35658 0.35823 0.35957 Eigenvalues --- 0.36020 0.36090 0.36857 0.40359 0.41310 Eigenvalues --- 0.42498 0.42749 0.43834 0.46026 0.46533 Eigenvalues --- 0.46608 0.47476 0.48271 0.48643 0.49447 Eigenvalues --- 0.50276 0.50892 0.51793 0.52654 0.53574 Eigenvalues --- 0.54415 0.56148 0.56953 0.59020 0.60251 Eigenvalues --- 0.64858 0.66790 1.24839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.12100128D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.23617 0.19531 0.56852 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A77 3.14183 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0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00001 2.86129 D38 1.55268 0.00000 0.00000 0.00000 0.00000 1.55268 D39 -0.03781 -0.00000 -0.00000 0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 -0.00000 -0.00000 0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 -0.00001 -0.00000 -0.00001 -0.07579 D43 0.10077 0.00000 0.00000 -0.00000 0.00000 0.10077 D44 2.67439 0.00000 0.00001 0.00000 0.00001 2.67440 D45 -2.36220 0.00000 0.00000 -0.00000 0.00000 -2.36220 D46 0.21142 0.00000 0.00001 0.00000 0.00001 0.21143 D47 -2.85102 0.00000 -0.00001 0.00000 -0.00000 -2.85103 D48 0.30503 0.00000 -0.00001 0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 -0.00000 0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 -0.00000 0.00000 -0.00000 2.90048 D51 2.32411 -0.00000 -0.00001 0.00000 -0.00001 2.32410 D52 -0.80303 -0.00000 -0.00001 0.00000 -0.00001 -0.80303 D53 0.02728 -0.00000 0.00001 -0.00000 0.00000 0.02728 D54 3.04040 0.00000 0.00001 -0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00001 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00001 -0.00000 0.00000 -2.08269 D59 -0.21596 0.00000 0.00001 -0.00000 0.00001 -0.21595 D60 -2.56737 0.00000 0.00001 0.00000 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00001 -0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00001 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00001 0.00000 -0.00001 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00001 0.00001 -0.08939 D76 3.02495 0.00000 0.00001 0.00001 0.00001 3.02496 D77 1.24999 0.00000 0.00000 0.00000 0.00001 1.25000 D78 -1.91885 0.00000 0.00001 0.00001 0.00001 -1.91883 D79 -2.68622 0.00000 0.00000 0.00000 0.00001 -2.68622 D80 0.42813 0.00000 0.00000 0.00000 0.00001 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00001 -0.00000 -0.00001 -3.13556 D83 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D84 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13869 0.00000 0.00000 -0.00000 0.00000 3.13869 D86 -0.00292 0.00000 0.00001 -0.00000 0.00001 -0.00291 D87 -0.00376 0.00000 0.00001 -0.00000 0.00001 -0.00376 D88 3.13781 0.00000 0.00001 -0.00000 0.00001 3.13782 D89 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D90 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D93 -3.14134 -0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D100 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.179483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736410 5.274837 7.320923 2 9 0 -1.123072 7.876702 3.772098 3 9 0 3.835456 9.718905 3.966010 4 8 0 3.139541 5.676850 4.877759 5 1 0 3.375789 5.429611 3.957708 6 7 0 5.315261 7.409286 0.968793 7 7 0 4.492641 6.003554 2.517653 8 7 0 4.995978 7.113703 3.109389 9 7 0 2.017737 7.547273 8.472103 10 7 0 -0.450911 9.375535 15.436332 11 6 0 4.704449 6.230979 1.235761 12 6 0 5.476654 7.937773 2.169077 13 6 0 4.934622 7.259162 4.554452 14 6 0 3.531356 6.986412 5.059811 15 6 0 2.381300 8.044117 4.921544 16 6 0 1.045411 7.519529 4.568101 17 6 0 0.091947 8.346626 4.105561 18 6 0 0.284408 9.777009 4.191838 19 6 0 1.559763 10.217588 4.181897 20 6 0 2.589949 9.395351 4.385736 21 6 0 3.041187 7.614156 6.291956 22 6 0 2.292252 6.927079 7.364078 23 6 0 1.092809 5.481151 8.897053 24 6 0 1.334495 6.743310 9.357976 25 6 0 0.942934 7.293609 10.668792 26 6 0 0.244828 6.523247 11.605628 27 6 0 -0.115777 7.053236 12.831436 28 6 0 0.219810 8.374862 13.142190 29 6 0 0.916855 9.154768 12.215462 30 6 0 1.272325 8.613985 10.991779 31 6 0 -0.151389 8.928551 14.411443 32 1 0 4.408263 5.522829 0.475183 33 1 0 5.924529 8.893026 2.399432 34 1 0 0.838243 6.466191 4.697960 35 1 0 -0.579251 10.397393 4.425195 36 1 0 3.648546 8.419303 6.691388 37 1 0 0.584139 4.666013 9.389194 38 1 0 -0.023269 5.497429 11.381793 39 1 0 -0.656381 6.448340 13.549963 40 1 0 1.176771 10.178993 12.456574 41 1 0 1.812210 9.211727 10.268547 42 1 0 5.280214 8.255208 4.811195 43 1 0 5.595968 6.520788 5.014237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247904 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596947 7.037693 4.062939 4.797406 4.076061 7 N 5.585628 6.051326 4.041468 2.740021 1.910636 8 N 5.634113 6.201945 2.977867 2.939054 2.486127 9 N 2.562875 5.662442 5.322120 4.204312 5.168032 10 N 9.352003 11.779331 12.249862 11.749684 12.726852 11 C 6.837592 6.565166 4.513871 4.002517 3.133133 12 C 6.900882 6.791891 3.015781 4.232118 3.728768 13 C 4.671131 6.139144 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720459 3.691866 2.415063 2.486121 2.958653 16 C 3.618584 2.337415 3.603349 2.806552 3.189200 17 C 4.741170 1.344730 3.989546 4.124539 4.394821 18 C 5.671775 2.401738 3.558695 5.043171 5.339599 19 C 5.857942 3.584032 2.339673 4.857800 5.125713 20 C 5.130544 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075685 7.056618 4.514658 5.441671 24 C 2.543135 6.206951 6.646975 4.946502 5.920775 25 C 3.989144 7.223071 7.692596 6.401176 7.377799 26 C 4.705533 8.066423 9.025996 7.372922 8.336044 27 C 6.079395 9.152286 10.065476 8.703592 9.673170 28 C 6.767376 9.478930 9.953975 9.170873 10.148370 29 C 6.299369 8.779814 8.768690 8.418915 9.386887 30 C 4.984021 7.642336 7.559888 7.035232 8.002684 31 C 8.196883 10.735279 11.208330 10.596929 11.574288 32 H 7.352853 6.856094 5.488264 4.584326 3.633548 33 H 7.406262 7.251607 2.738699 4.923621 4.573789 34 H 3.017609 2.587183 4.483211 2.439541 2.839297 35 H 6.323615 2.660105 4.490082 6.026422 6.367083 36 H 3.733664 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691402 8.094054 5.282511 6.154464 38 H 4.431330 8.048476 9.365066 7.234503 8.165491 39 H 6.775212 9.892656 11.078147 9.497965 10.455025 40 H 7.123121 9.274154 8.908982 9.031068 9.981133 41 H 4.918673 7.252725 6.638729 6.581623 7.521693 42 H 5.266868 6.498081 2.223528 3.351841 3.512730 43 H 4.665767 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697915 14.237318 13.665211 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200329 14.602166 13 C 3.608930 2.433198 1.453661 4.892771 12.324703 14 C 4.483031 2.890095 2.442431 3.774830 11.368313 15 C 4.963404 3.794779 3.314531 3.603540 10.970636 16 C 5.585588 4.287880 4.230782 4.023359 11.126643 17 C 6.164489 5.232356 5.153831 4.838834 11.390334 18 C 6.426789 5.895005 5.519401 5.128042 11.275660 19 C 5.684572 5.397181 4.753099 5.074070 11.463602 20 C 4.800758 4.314424 3.553020 4.521196 11.461365 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860225 25 C 10.640517 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045162 9.752340 3.743102 4.826375 27 C 13.051637 11.345195 10.984165 4.878497 3.505835 28 C 13.232065 11.694485 11.182996 5.072195 2.591197 29 C 12.201649 10.805734 10.184584 4.220037 3.506212 30 C 10.874597 9.433747 8.845818 2.835891 4.827376 31 C 14.590999 13.099041 12.550916 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195397 33 H 2.149284 3.226969 2.128905 7.345162 14.520324 34 H 5.902525 4.280467 4.497732 4.099280 11.199948 35 H 7.457934 6.976291 6.602814 5.589722 11.059195 36 H 6.045343 4.895754 4.043622 2.567278 9.705358 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961054 9.810090 4.102910 5.626888 39 H 13.959576 12.182862 11.891066 5.843220 3.488420 40 H 12.520682 11.278804 10.552355 4.848626 3.489104 41 H 10.099781 8.806443 8.111204 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124127 43 H 4.151366 2.778091 2.083262 5.080772 12.382826 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143501 2.696361 1.568594 0.000000 16 C 5.114041 5.056300 3.897941 2.589579 1.478078 17 C 5.829827 5.736916 4.983531 3.819726 2.449178 18 C 6.391360 5.868030 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438438 20 C 4.940314 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687318 23 C 8.503033 8.397544 6.064572 4.789232 4.902415 24 C 8.808488 8.382392 6.025020 4.833169 4.740236 25 C 10.210791 9.654777 7.302048 6.185059 5.971852 26 C 11.291934 10.882159 8.500283 7.339176 7.180149 27 C 12.584528 12.072431 9.698319 8.585114 8.353659 28 C 12.902374 12.175166 9.860196 8.844149 8.506495 29 C 11.976988 11.099671 8.855893 7.920904 7.521927 30 C 10.613108 9.796617 7.529086 6.552896 6.196961 31 C 14.298764 13.510442 11.216712 10.236578 9.861791 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195161 5.484128 4.174892 2.766663 2.218302 35 H 7.446408 6.914752 6.345708 5.379091 3.814333 36 H 5.972232 4.901546 2.750711 2.174615 2.208852 37 H 9.268470 9.315106 7.001846 5.728341 5.882285 38 H 11.217459 11.003571 8.619569 7.404045 7.348632 39 H 13.432249 13.013727 10.622427 9.482053 9.285668 40 H 12.407174 11.372979 9.224445 8.393375 7.923715 41 H 9.941887 8.980675 6.798003 5.919326 5.502510 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118188 4.180237 4.713453 4.635759 3.879627 23 C 4.785087 5.671954 6.422379 6.699596 6.157464 24 C 4.860966 5.630489 6.082351 6.238041 5.773444 25 C 6.105732 6.701419 6.967917 7.142124 6.826915 26 C 7.152642 7.720044 8.096469 8.395772 8.116367 27 C 8.357540 8.823655 9.067620 9.361361 9.172584 28 C 8.656108 9.037577 9.059745 9.245429 9.128770 29 C 7.821295 8.191706 8.072528 8.129027 8.010102 30 C 6.520196 6.991764 6.969060 7.002046 6.781332 31 C 10.015441 10.325165 10.264021 10.451472 10.404212 32 H 5.661057 6.307460 6.994122 6.625288 5.796129 33 H 5.513204 6.101511 5.983737 4.897226 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727518 2.718332 37 H 5.621233 6.458014 7.295521 7.673837 7.171088 38 H 7.187306 7.815034 8.372868 8.753536 8.424222 39 H 9.204204 9.662308 9.976954 10.338239 10.159064 40 H 8.325743 8.618226 8.322485 8.283625 8.231014 41 H 5.995549 6.456787 6.291273 6.174366 5.936839 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330670 7.342090 9.051069 9.478483 10.911179 33 H 5.010081 6.458026 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320589 4.694551 6.028799 35 H 4.933435 5.378256 6.852936 6.430169 7.136738 36 H 1.084755 2.125742 4.475431 3.908258 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148380 6.474874 6.207073 7.351742 43 H 3.058582 4.074477 6.036186 6.089149 7.363556 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925679 13.247115 13.642957 12.775565 11.401234 33 H 11.073793 12.194131 12.174529 11.022692 9.774932 34 H 6.933345 8.210250 8.679315 7.984200 6.664353 35 H 8.200410 9.058867 8.984160 8.029365 7.051872 36 H 6.271370 7.330515 7.305549 6.206322 4.917081 37 H 2.911534 4.247086 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632446 9.740930 9.748204 8.641254 7.375060 43 H 8.490061 9.696191 9.919893 8.982738 7.668531 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069475 5.609529 6.086302 0.000000 35 H 10.102757 8.014940 6.976102 4.187844 0.000000 36 H 8.619634 6.899850 4.881127 3.960581 5.188713 37 H 6.628214 9.737435 9.759312 5.031191 7.670951 38 H 4.579060 11.772564 11.295539 6.808401 8.527193 39 H 2.673688 14.051941 13.176464 8.977314 9.942955 40 H 2.673785 13.254287 11.195580 8.607879 8.224011 41 H 4.593419 10.782274 8.884577 6.286336 6.424146 42 H 11.050813 5.198768 2.576540 4.790043 6.250704 43 H 11.275500 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634717 2.242911 0.000000 39 H 8.334095 4.693355 2.450719 0.000000 40 H 6.514871 6.336638 4.950989 4.298106 0.000000 41 H 4.098308 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476197 8.882851 10.717928 8.887689 43 H 3.195253 6.906436 8.553880 10.580913 9.396815 41 42 43 41 H 0.000000 42 H 6.536411 0.000000 43 H 7.011829 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4808991068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000014 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2836. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2563 811. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 1297. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000137 -0.000000543 2 9 0.000000642 0.000001899 -0.000000488 3 9 0.000001477 -0.000000029 0.000000641 4 8 -0.000000378 0.000000058 -0.000000227 5 1 -0.000000383 0.000000124 -0.000000191 6 7 0.000000946 -0.000000170 0.000000644 7 7 -0.000000101 -0.000000223 -0.000000010 8 7 0.000000433 -0.000000307 0.000000469 9 7 -0.000000200 -0.000000256 -0.000000050 10 7 -0.000000598 -0.000000662 -0.000000060 11 6 0.000000486 0.000000216 0.000000074 12 6 0.000000947 -0.000000308 0.000000314 13 6 0.000000169 -0.000000620 0.000000515 14 6 0.000000030 -0.000000290 0.000000158 15 6 0.000000475 0.000000200 0.000000255 16 6 0.000000277 0.000000889 -0.000000213 17 6 0.000000842 0.000001450 -0.000000177 18 6 0.000001327 0.000001267 0.000000109 19 6 0.000001201 0.000000826 0.000000385 20 6 0.000001099 0.000000262 0.000000490 21 6 0.000000145 -0.000000225 0.000000077 22 6 -0.000000348 -0.000000137 -0.000000152 23 6 -0.000001191 0.000000027 -0.000000600 24 6 -0.000000750 -0.000000146 -0.000000267 25 6 -0.000000754 -0.000000245 -0.000000249 26 6 -0.000001204 -0.000000149 -0.000000544 27 6 -0.000001183 -0.000000343 -0.000000502 28 6 -0.000000647 -0.000000456 -0.000000191 29 6 -0.000000169 -0.000000518 0.000000056 30 6 -0.000000264 -0.000000445 0.000000048 31 6 -0.000000768 -0.000000489 -0.000000009 32 1 0.000000238 0.000000368 0.000000000 33 1 0.000001240 -0.000000633 0.000000885 34 1 -0.000000073 0.000000978 -0.000000429 35 1 0.000001562 0.000001536 0.000000052 36 1 0.000000356 -0.000000550 0.000000398 37 1 -0.000001562 0.000000142 -0.000000817 38 1 -0.000001568 0.000000004 -0.000000770 39 1 -0.000001524 -0.000000181 -0.000000665 40 1 0.000000152 -0.000000698 0.000000367 41 1 0.000000098 -0.000000518 0.000000263 42 1 0.000000611 -0.000000792 0.000000624 43 1 -0.000000103 -0.000000993 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000657 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 0.000000076 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 66 67 79 80 86 DE= -2.09D-11 DEPred=-3.18D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00011 0.00156 0.00188 0.00281 0.00491 Eigenvalues --- 0.01004 0.01310 0.01398 0.01520 0.01672 Eigenvalues --- 0.01826 0.01842 0.01880 0.01947 0.02053 Eigenvalues --- 0.02120 0.02133 0.02169 0.02189 0.02209 Eigenvalues --- 0.02215 0.02234 0.02249 0.02289 0.02359 Eigenvalues --- 0.02422 0.02449 0.02536 0.02593 0.02624 Eigenvalues --- 0.02923 0.03449 0.03935 0.05315 0.05441 Eigenvalues --- 0.05654 0.05775 0.06444 0.06638 0.06996 Eigenvalues --- 0.07542 0.08687 0.09148 0.10236 0.11830 Eigenvalues --- 0.12943 0.14036 0.14977 0.15740 0.15883 Eigenvalues --- 0.15957 0.15989 0.16001 0.16011 0.16062 Eigenvalues --- 0.16392 0.17140 0.19432 0.19825 0.20941 Eigenvalues --- 0.21736 0.21990 0.22872 0.23009 0.23280 Eigenvalues --- 0.23970 0.24069 0.24293 0.24397 0.24981 Eigenvalues --- 0.25174 0.25552 0.25864 0.26052 0.27627 Eigenvalues --- 0.28977 0.29436 0.30224 0.31127 0.32262 Eigenvalues --- 0.32963 0.34112 0.34415 0.34759 0.35035 Eigenvalues --- 0.35053 0.35326 0.35361 0.35389 0.35434 Eigenvalues --- 0.35481 0.35490 0.35627 0.35736 0.35928 Eigenvalues --- 0.36021 0.36094 0.36705 0.40072 0.41704 Eigenvalues --- 0.42341 0.42750 0.43279 0.46030 0.46396 Eigenvalues --- 0.46701 0.47866 0.48052 0.48635 0.49186 Eigenvalues --- 0.49675 0.50928 0.51730 0.52334 0.53236 Eigenvalues --- 0.54478 0.55979 0.56788 0.59070 0.60466 Eigenvalues --- 0.64812 0.66909 1.31229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.50693917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44603 0.55397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 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-0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00001 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00001 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00001 -0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 0.00001 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00001 -0.00003 -0.00004 -0.08943 D76 3.02496 -0.00000 -0.00001 -0.00003 -0.00004 3.02493 D77 1.25000 -0.00000 -0.00000 -0.00003 -0.00004 1.24996 D78 -1.91883 -0.00000 -0.00001 -0.00003 -0.00003 -1.91887 D79 -2.68622 -0.00000 -0.00000 -0.00003 -0.00003 -2.68625 D80 0.42814 -0.00000 -0.00000 -0.00003 -0.00003 0.42811 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13556 0.00000 0.00000 -0.00000 0.00000 -3.13556 D83 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13869 0.00000 -0.00000 0.00002 0.00002 3.13871 D86 -0.00291 -0.00000 -0.00000 0.00002 0.00002 -0.00290 D87 -0.00376 -0.00000 -0.00000 0.00002 0.00002 -0.00374 D88 3.13782 -0.00000 -0.00001 0.00002 0.00001 3.13784 D89 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D90 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D91 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D101 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.145175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736344 5.274859 7.320902 2 9 0 -1.123067 7.876680 3.772021 3 9 0 3.835447 9.718910 3.966013 4 8 0 3.139537 5.676855 4.877766 5 1 0 3.375794 5.429612 3.957719 6 7 0 5.315299 7.409281 0.968817 7 7 0 4.492660 6.003556 2.517674 8 7 0 4.995987 7.113709 3.109411 9 7 0 2.017718 7.547280 8.472103 10 7 0 -0.450828 9.375511 15.436376 11 6 0 4.704486 6.230974 1.235784 12 6 0 5.476674 7.937774 2.169101 13 6 0 4.934614 7.259174 4.554473 14 6 0 3.531343 6.986420 5.059816 15 6 0 2.381283 8.044118 4.921528 16 6 0 1.045402 7.519522 4.568064 17 6 0 0.091943 8.346612 4.105504 18 6 0 0.284395 9.776996 4.191779 19 6 0 1.559748 10.217581 4.181857 20 6 0 2.589934 9.395351 4.385717 21 6 0 3.041154 7.614168 6.291950 22 6 0 2.292215 6.927092 7.364070 23 6 0 1.092756 5.481170 8.897037 24 6 0 1.334468 6.743319 9.357973 25 6 0 0.942928 7.293611 10.668798 26 6 0 0.244832 6.523246 11.605639 27 6 0 -0.115750 7.053228 12.831456 28 6 0 0.219849 8.374851 13.142215 29 6 0 0.916883 9.154759 12.215482 30 6 0 1.272331 8.613983 10.991789 31 6 0 -0.151327 8.928532 14.411478 32 1 0 4.408311 5.522819 0.475206 33 1 0 5.924544 8.893029 2.399457 34 1 0 0.838238 6.466184 4.697922 35 1 0 -0.579271 10.397377 4.425122 36 1 0 3.648502 8.419322 6.691386 37 1 0 0.584073 4.666036 9.389173 38 1 0 -0.023272 5.497431 11.381802 39 1 0 -0.656346 6.448331 13.549988 40 1 0 1.176807 10.178981 12.456597 41 1 0 1.812208 9.211728 10.268553 42 1 0 5.280199 8.255222 4.811215 43 1 0 5.595956 6.520804 5.014268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247881 0.000000 3 F 5.950723 5.293233 0.000000 4 O 2.845956 4.922570 4.201642 0.000000 5 H 3.744696 5.124683 4.313864 0.981546 0.000000 6 N 7.596950 7.037683 4.062946 4.797407 4.076064 7 N 5.585631 6.051312 4.041469 2.740020 1.910636 8 N 5.634119 6.201935 2.977868 2.939053 2.486128 9 N 2.562875 5.662491 5.322120 4.204310 5.168032 10 N 9.352004 11.779455 12.249869 11.749681 12.726850 11 C 6.837593 6.565152 4.513876 4.002517 3.133134 12 C 6.900887 6.791883 3.015786 4.232119 3.728770 13 C 4.671142 6.139140 2.757672 2.414653 2.476556 14 C 3.356184 4.910653 2.958950 1.378991 1.913757 15 C 3.720448 3.691866 2.415063 2.486121 2.958652 16 C 3.618566 2.337415 3.603349 2.806552 3.189196 17 C 4.741150 1.344729 3.989547 4.124539 4.394816 18 C 5.671755 2.401739 3.558696 5.043171 5.339596 19 C 5.857925 3.584031 2.339673 4.857800 5.125711 20 C 5.130533 4.058246 1.353568 3.790961 4.065445 21 C 2.869431 4.874392 3.235866 2.400579 3.214484 22 C 1.743768 5.046651 4.660752 2.909081 3.875541 23 C 1.714926 6.075700 7.056614 4.514659 5.441672 24 C 2.543135 6.206999 6.646974 4.946501 5.920776 25 C 3.989145 7.223145 7.692598 6.401175 7.377798 26 C 4.705534 8.066504 9.026000 7.372921 8.336045 27 C 6.079396 9.152384 10.065481 8.703591 9.673171 28 C 6.767377 9.479036 9.953981 9.170871 10.148369 29 C 6.299369 8.779915 8.768695 8.418912 9.386885 30 C 4.984021 7.642420 7.559891 7.035230 8.002682 31 C 8.196883 10.735396 11.208337 10.596927 11.574287 32 H 7.352853 6.856077 5.488268 4.584326 3.633549 33 H 7.406267 7.251601 2.738704 4.923622 4.573791 34 H 3.017593 2.587182 4.483212 2.439542 2.839292 35 H 6.323591 2.660107 4.490082 6.026421 6.367079 36 H 3.733669 5.620056 3.025151 3.327069 4.060255 37 H 2.444614 6.691409 8.094049 5.282513 6.154466 38 H 4.431331 8.048549 9.365070 7.234504 8.165492 39 H 6.775213 9.892757 11.078153 9.497965 10.455026 40 H 7.123121 9.274258 8.908987 9.031064 9.981131 41 H 4.918672 7.252801 6.638731 6.581619 7.521690 42 H 5.266877 6.498079 2.223524 3.351841 3.512731 43 H 4.665785 6.966122 3.798172 2.600938 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197096 6.630509 6.149515 0.000000 10 N 15.697915 14.237310 13.665197 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602156 13 C 3.608930 2.433197 1.453661 4.892761 12.324677 14 C 4.483032 2.890093 2.442430 3.774828 11.368308 15 C 4.963405 3.794775 3.314529 3.603555 10.970665 16 C 5.585584 4.287871 4.230777 4.023392 11.126706 17 C 6.164482 5.232344 5.153824 4.838877 11.390430 18 C 6.426785 5.894996 5.519395 5.128081 11.275757 19 C 5.684571 5.397174 4.753094 5.074097 11.463668 20 C 4.800760 4.314420 3.553018 4.521210 11.461399 21 C 5.792190 4.352713 3.768341 2.409348 9.945691 22 C 7.090190 5.402077 5.044535 1.299122 8.870240 23 C 9.187173 7.247656 7.169171 2.303245 7.766047 24 C 9.309589 7.570411 7.251789 1.377661 6.860226 25 C 10.640518 8.983633 8.579276 2.458656 5.385783 26 C 11.816796 10.045159 9.752334 3.743102 4.826376 27 C 13.051639 11.345191 10.984156 4.878497 3.505835 28 C 13.232065 11.694479 11.182984 5.072194 2.591197 29 C 12.201648 10.805727 10.184572 4.220037 3.506212 30 C 10.874597 9.433741 8.845808 2.835890 4.827375 31 C 14.590999 13.099034 12.550903 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588582 16.195402 33 H 2.149284 3.226969 2.128904 7.345159 14.520310 34 H 5.902519 4.280457 4.497726 4.099315 11.200011 35 H 7.457930 6.976282 6.602808 5.589764 11.059313 36 H 6.045344 4.895754 4.043623 2.567268 9.705341 37 H 10.040531 8.017699 8.055526 3.346329 7.734264 38 H 11.856887 9.961053 9.810085 4.102910 5.626888 39 H 13.959578 12.182858 11.891057 5.843220 3.488421 40 H 12.520680 11.278796 10.552341 4.848626 3.489104 41 H 10.099779 8.806436 8.111193 2.457611 5.643983 42 H 3.934573 3.309161 2.068808 4.954499 12.124098 43 H 4.151365 2.778091 2.083262 5.080754 12.382781 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143502 2.696361 1.568593 0.000000 16 C 5.114034 5.056297 3.897939 2.589579 1.478078 17 C 5.829817 5.736910 4.983528 3.819726 2.449179 18 C 6.391352 5.868027 5.300520 4.368464 2.816442 19 C 5.870414 4.958934 4.503414 3.885666 2.438437 20 C 4.940312 3.920611 3.176358 2.672752 1.468488 21 C 5.499520 4.799414 2.594232 1.467143 1.580615 22 C 6.622652 6.176566 3.871225 2.616973 2.687321 23 C 8.503035 8.397546 6.064572 4.789233 4.902416 24 C 8.808488 8.382391 6.025012 4.833168 4.740247 25 C 10.210791 9.654774 7.302035 6.185057 5.971870 26 C 11.291936 10.882156 8.500270 7.339175 7.180168 27 C 12.584530 12.072426 9.698301 8.585112 8.353682 28 C 12.902375 12.175159 9.860176 8.844146 8.506520 29 C 11.976987 11.099663 8.855872 7.920899 7.521952 30 C 10.613107 9.796611 7.529068 6.552892 6.196982 31 C 14.298764 13.510434 11.216689 10.236574 9.861819 32 H 1.080594 3.137305 4.464565 4.891814 5.498688 33 H 3.151065 1.079891 2.879850 4.054636 4.431274 34 H 5.195152 5.484124 4.174890 2.766664 2.218303 35 H 7.446400 6.914750 6.345706 5.379090 3.814332 36 H 5.972232 4.901548 2.750714 2.174616 2.208851 37 H 9.268472 9.315109 7.001849 5.728343 5.882283 38 H 11.217462 11.003570 8.619559 7.404045 7.348649 39 H 13.432251 13.013723 10.622410 9.482052 9.285691 40 H 12.407172 11.372970 9.224421 8.393369 7.923741 41 H 9.941885 8.980668 6.797985 5.919321 5.502530 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893027 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638895 3.743643 4.085127 3.663989 2.647628 22 C 3.118199 4.180250 4.713463 4.635764 3.879629 23 C 4.785094 5.671964 6.422385 6.699597 6.157464 24 C 4.860995 5.630528 6.082385 6.238062 5.773456 25 C 6.105774 6.701478 6.967972 7.142161 6.826935 26 C 7.152687 7.720107 8.096528 8.395811 8.116388 27 C 8.357592 8.823731 9.067693 9.361410 9.172610 28 C 8.656165 9.037660 9.059828 9.245485 9.128799 29 C 7.821350 8.191786 8.072609 8.129083 8.010131 30 C 6.520244 6.991832 6.969128 7.002093 6.781356 31 C 10.015501 10.325256 10.264112 10.451535 10.404245 32 H 5.661048 6.307448 6.994113 6.625282 5.796127 33 H 5.513203 6.101508 5.983736 4.897227 3.913717 34 H 1.081342 2.108062 3.394761 3.854852 3.427234 35 H 3.307876 2.181358 1.088687 2.160302 3.324075 36 H 3.477681 4.397862 4.405512 3.727515 2.718328 37 H 5.621236 6.458017 7.295521 7.673834 7.171085 38 H 7.187345 7.815089 8.372918 8.753569 8.424240 39 H 9.204257 9.662385 9.977028 10.338288 10.159090 40 H 8.325799 8.618309 8.322572 8.283686 8.231045 41 H 5.995592 6.456850 6.291337 6.174411 5.936862 42 H 4.305099 5.236829 5.259045 4.253082 2.952705 43 H 4.680179 5.869718 6.284263 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419851 28 C 7.447451 6.306954 5.211227 4.269047 2.794587 29 C 6.478747 5.512734 4.953611 3.762283 2.420079 30 C 5.120239 4.128693 3.772897 2.484471 1.398646 31 C 8.823050 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342090 9.051071 9.478485 10.911182 33 H 5.010083 6.458026 8.786667 8.608774 9.785531 34 H 2.951548 3.071617 4.320602 4.694584 6.028843 35 H 4.933435 5.378265 6.852940 6.430206 7.136801 36 H 1.084755 2.125740 4.475430 3.908251 4.940360 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723938 2.737075 2.160597 39 H 8.228596 6.869411 5.064060 4.650091 3.401975 40 H 6.932309 6.144326 5.894655 4.629265 3.402394 41 H 4.458236 3.726391 4.039273 2.674029 2.143598 42 H 2.759864 4.148379 6.474874 6.207064 7.351727 43 H 3.058584 4.074475 6.036187 6.089135 7.363532 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925684 13.247121 13.642962 12.775568 11.401236 33 H 11.073788 12.194123 12.174519 11.022681 9.774923 34 H 6.933393 8.210304 8.679372 7.984255 6.664400 35 H 8.200479 9.058953 8.984259 8.029463 7.051952 36 H 6.271360 7.330503 7.305535 6.206307 4.917067 37 H 2.911535 4.247088 5.288979 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632430 9.740910 9.748180 8.641230 7.375039 43 H 8.490036 9.696159 9.919856 8.982701 7.668500 31 32 33 34 35 31 C 0.000000 32 H 15.053533 0.000000 33 H 13.461282 4.166536 0.000000 34 H 10.069537 5.609518 6.086299 0.000000 35 H 10.102869 8.014931 6.976102 4.187843 0.000000 36 H 8.619618 6.899850 4.881129 3.960585 5.188711 37 H 6.628215 9.737437 9.759315 5.031199 7.670948 38 H 4.579060 11.772570 11.295536 6.808445 8.527250 39 H 2.673688 14.051948 13.176456 8.977370 9.943042 40 H 2.673785 13.254289 11.195567 8.607934 8.224116 41 H 4.593419 10.782274 8.884568 6.286379 6.424222 42 H 11.050786 5.198768 2.576539 4.790043 6.250703 43 H 11.275459 4.796828 3.545794 4.768537 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634710 2.242913 0.000000 39 H 8.334083 4.693357 2.450719 0.000000 40 H 6.514854 6.336639 4.950988 4.298105 0.000000 41 H 4.098293 4.790087 4.290024 4.949539 2.475247 42 H 2.494876 7.476199 8.882839 10.717909 8.887662 43 H 3.195258 6.906441 8.553860 10.580881 9.396776 41 42 43 41 H 0.000000 42 H 6.536390 0.000000 43 H 7.011799 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203038 0.0637703 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4798368844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000040 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3429 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3179 1135. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000865 0.000000254 -0.000000460 2 9 0.000000514 0.000001910 -0.000000504 3 9 0.000001062 -0.000000107 0.000000656 4 8 -0.000000599 0.000000227 0.000000174 5 1 -0.000000305 0.000000174 -0.000000380 6 7 0.000000691 -0.000000338 0.000000704 7 7 0.000000279 -0.000000072 -0.000000112 8 7 0.000000456 -0.000000318 0.000000297 9 7 -0.000000331 -0.000000251 -0.000000120 10 7 -0.000000762 -0.000000606 0.000000057 11 6 0.000000261 0.000000078 -0.000000203 12 6 0.000001021 -0.000000197 0.000000809 13 6 0.000000349 -0.000000566 0.000000501 14 6 0.000000029 -0.000000506 0.000000043 15 6 0.000000512 0.000000601 -0.000000003 16 6 0.000000364 0.000000741 -0.000000234 17 6 0.000000812 0.000001588 -0.000000070 18 6 0.000001226 0.000001030 0.000000099 19 6 0.000001483 0.000000924 0.000000462 20 6 0.000001368 0.000000232 0.000000478 21 6 0.000000246 -0.000000287 0.000000145 22 6 -0.000000439 -0.000000057 -0.000000194 23 6 -0.000001255 -0.000000055 -0.000000421 24 6 -0.000000698 -0.000000231 -0.000000353 25 6 -0.000000754 -0.000000335 -0.000000239 26 6 -0.000001217 -0.000000210 -0.000000377 27 6 -0.000001149 -0.000000450 -0.000000661 28 6 -0.000000679 -0.000000469 -0.000000249 29 6 -0.000000196 -0.000000560 -0.000000044 30 6 -0.000000228 -0.000000238 0.000000120 31 6 -0.000000617 -0.000000457 -0.000000134 32 1 0.000000220 0.000000343 -0.000000038 33 1 0.000001287 -0.000000588 0.000000833 34 1 -0.000000080 0.000000907 -0.000000393 35 1 0.000001471 0.000001596 0.000000060 36 1 0.000000465 -0.000000650 0.000000361 37 1 -0.000001558 0.000000134 -0.000000806 38 1 -0.000001539 -0.000000020 -0.000000758 39 1 -0.000001545 -0.000000214 -0.000000675 40 1 0.000000137 -0.000000642 0.000000334 41 1 0.000000090 -0.000000510 0.000000313 42 1 0.000000609 -0.000000879 0.000000632 43 1 -0.000000138 -0.000000925 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000087 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 66 67 79 80 87 DE= 5.46D-12 DEPred=-3.15D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00140 0.00164 0.00321 0.00689 Eigenvalues --- 0.00864 0.01375 0.01509 0.01652 0.01732 Eigenvalues --- 0.01836 0.01860 0.01898 0.01961 0.02048 Eigenvalues --- 0.02118 0.02129 0.02170 0.02184 0.02214 Eigenvalues --- 0.02222 0.02234 0.02256 0.02315 0.02342 Eigenvalues --- 0.02419 0.02495 0.02572 0.02607 0.02735 Eigenvalues --- 0.02913 0.03480 0.03854 0.05209 0.05496 Eigenvalues --- 0.05617 0.05812 0.06419 0.06629 0.07074 Eigenvalues --- 0.07540 0.08080 0.08858 0.09922 0.11903 Eigenvalues --- 0.12760 0.13832 0.14921 0.15851 0.15891 Eigenvalues --- 0.15958 0.15999 0.16003 0.16015 0.16096 Eigenvalues --- 0.16371 0.17523 0.19824 0.19965 0.21192 Eigenvalues --- 0.21927 0.22365 0.22839 0.22883 0.23730 Eigenvalues --- 0.24024 0.24250 0.24366 0.24607 0.24976 Eigenvalues --- 0.25178 0.25434 0.25931 0.26859 0.27759 Eigenvalues --- 0.28790 0.29690 0.30526 0.31543 0.32269 Eigenvalues --- 0.32997 0.34043 0.34430 0.34906 0.35026 Eigenvalues --- 0.35230 0.35339 0.35365 0.35399 0.35447 Eigenvalues --- 0.35482 0.35531 0.35614 0.35799 0.35975 Eigenvalues --- 0.36024 0.36095 0.36861 0.40074 0.41590 Eigenvalues --- 0.42582 0.42749 0.44165 0.46011 0.46370 Eigenvalues --- 0.46656 0.47693 0.48203 0.48584 0.49243 Eigenvalues --- 0.50441 0.51027 0.51715 0.52776 0.53634 Eigenvalues --- 0.54608 0.56145 0.56929 0.59086 0.60117 Eigenvalues --- 0.64843 0.67167 1.27861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.69387827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63914 0.36086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00001 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00001 2.69839 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08943 0.00000 0.00001 0.00000 0.00002 -0.08941 D76 3.02493 0.00000 0.00001 0.00000 0.00002 3.02494 D77 1.24996 0.00000 0.00001 0.00000 0.00002 1.24998 D78 -1.91887 0.00000 0.00001 0.00000 0.00001 -1.91885 D79 -2.68625 0.00000 0.00001 0.00000 0.00002 -2.68623 D80 0.42811 0.00000 0.00001 0.00000 0.00001 0.42812 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 0.00000 -0.00000 -3.13556 D83 3.13968 0.00000 -0.00000 -0.00000 -0.00000 3.13968 D84 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D85 3.13871 -0.00000 -0.00001 -0.00000 -0.00001 3.13870 D86 -0.00290 0.00000 -0.00001 -0.00000 -0.00001 -0.00291 D87 -0.00374 0.00000 -0.00001 -0.00001 -0.00001 -0.00375 D88 3.13784 0.00000 -0.00001 -0.00001 -0.00001 3.13783 D89 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D90 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D91 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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=-1.165207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736372 5.274851 7.320911 2 9 0 -1.123071 7.876686 3.772055 3 9 0 3.835447 9.718908 3.966007 4 8 0 3.139538 5.676854 4.877763 5 1 0 3.375791 5.429613 3.957714 6 7 0 5.315289 7.409281 0.968808 7 7 0 4.492651 6.003556 2.517665 8 7 0 4.995984 7.113707 3.109402 9 7 0 2.017724 7.547279 8.472102 10 7 0 -0.450857 9.375517 15.436361 11 6 0 4.704473 6.230976 1.235775 12 6 0 5.476671 7.937772 2.169092 13 6 0 4.934616 7.259170 4.554465 14 6 0 3.531347 6.986417 5.059814 15 6 0 2.381289 8.044118 4.921534 16 6 0 1.045404 7.519524 4.568081 17 6 0 0.091943 8.346616 4.105528 18 6 0 0.284397 9.777000 4.191800 19 6 0 1.559751 10.217584 4.181871 20 6 0 2.589937 9.395351 4.385723 21 6 0 3.041167 7.614164 6.291952 22 6 0 2.292229 6.927088 7.364073 23 6 0 1.092778 5.481163 8.897044 24 6 0 1.334478 6.743317 9.357974 25 6 0 0.942930 7.293611 10.668795 26 6 0 0.244826 6.523248 11.605632 27 6 0 -0.115764 7.053232 12.831446 28 6 0 0.219834 8.374854 13.142206 29 6 0 0.916876 9.154762 12.215476 30 6 0 1.272331 8.613983 10.991786 31 6 0 -0.151349 8.928537 14.411466 32 1 0 4.408293 5.522823 0.475197 33 1 0 5.924546 8.893025 2.399448 34 1 0 0.838239 6.466186 4.697942 35 1 0 -0.579268 10.397381 4.425145 36 1 0 3.648521 8.419314 6.691386 37 1 0 0.584101 4.666027 9.389182 38 1 0 -0.023278 5.497433 11.381794 39 1 0 -0.656365 6.448336 13.549975 40 1 0 1.176800 10.178983 12.456592 41 1 0 1.812214 9.211727 10.268554 42 1 0 5.280203 8.255218 4.811207 43 1 0 5.595961 6.520801 5.014257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247889 0.000000 3 F 5.950726 5.293231 0.000000 4 O 2.845954 4.922570 4.201641 0.000000 5 H 3.744695 5.124685 4.313861 0.981547 0.000000 6 N 7.596949 7.037694 4.062943 4.797408 4.076063 7 N 5.585629 6.051318 4.041466 2.740020 1.910635 8 N 5.634116 6.201942 2.977867 2.939054 2.486127 9 N 2.562875 5.662468 5.322122 4.204311 5.168032 10 N 9.352003 11.779406 12.249871 11.749683 12.726851 11 C 6.837593 6.565162 4.513872 4.002518 3.133134 12 C 6.900886 6.791894 3.015786 4.232120 3.728770 13 C 4.671136 6.139142 2.757674 2.414654 2.476555 14 C 3.356182 4.910653 2.958952 1.378990 1.913756 15 C 3.720452 3.691866 2.415063 2.486121 2.958652 16 C 3.618572 2.337415 3.603349 2.806552 3.189197 17 C 4.741157 1.344729 3.989545 4.124538 4.394817 18 C 5.671764 2.401738 3.558695 5.043171 5.339596 19 C 5.857932 3.584032 2.339673 4.857800 5.125711 20 C 5.130538 4.058246 1.353567 3.790961 4.065444 21 C 2.869430 4.874390 3.235869 2.400579 3.214483 22 C 1.743768 5.046643 4.660754 2.909081 3.875541 23 C 1.714927 6.075691 7.056617 4.514658 5.441671 24 C 2.543135 6.206976 6.646976 4.946501 5.920775 25 C 3.989144 7.223112 7.692599 6.401175 7.377798 26 C 4.705533 8.066465 9.026000 7.372921 8.336044 27 C 6.079395 9.152339 10.065481 8.703590 9.673170 28 C 6.767376 9.478992 9.953982 9.170872 10.148369 29 C 6.299369 8.779876 8.768698 8.418913 9.386886 30 C 4.984021 7.642387 7.559894 7.035231 8.002683 31 C 8.196883 10.735348 11.208338 10.596928 11.574287 32 H 7.352853 6.856087 5.488263 4.584327 3.633548 33 H 7.406266 7.251613 2.738708 4.923624 4.573791 34 H 3.017596 2.587183 4.483211 2.439541 2.839294 35 H 6.323604 2.660104 4.490082 6.026422 6.367080 36 H 3.733666 5.620056 3.025157 3.327068 4.060253 37 H 2.444614 6.691404 8.094052 5.282512 6.154465 38 H 4.431330 8.048510 9.365069 7.234502 8.165491 39 H 6.775212 9.892710 11.078152 9.497964 10.455025 40 H 7.123121 9.274220 8.908990 9.031066 9.981132 41 H 4.918672 7.252774 6.638735 6.581621 7.521692 42 H 5.266872 6.498080 2.223527 3.351841 3.512731 43 H 4.665776 6.966124 3.798174 2.600940 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630510 6.149518 0.000000 10 N 15.697917 14.237314 13.665203 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200329 14.602162 13 C 3.608930 2.433198 1.453661 4.892765 12.324687 14 C 4.483033 2.890093 2.442431 3.774829 11.368311 15 C 4.963408 3.794777 3.314532 3.603548 10.970655 16 C 5.585591 4.287875 4.230782 4.023376 11.126680 17 C 6.164491 5.232349 5.153829 4.838857 11.390392 18 C 6.426791 5.894998 5.519399 5.128066 11.275723 19 C 5.684576 5.397177 4.753098 5.074086 11.463645 20 C 4.800762 4.314421 3.553021 4.521204 11.461388 21 C 5.792190 4.352712 3.768341 2.409349 9.945693 22 C 7.090191 5.402077 5.044536 1.299122 8.870240 23 C 9.187173 7.247655 7.169171 2.303245 7.766046 24 C 9.309589 7.570411 7.251790 1.377661 6.860225 25 C 10.640519 8.983634 8.579279 2.458656 5.385783 26 C 11.816796 10.045160 9.752336 3.743102 4.826376 27 C 13.051639 11.345192 10.984160 4.878497 3.505835 28 C 13.232067 11.694481 11.182989 5.072194 2.591197 29 C 12.201650 10.805730 10.184577 4.220037 3.506213 30 C 10.874599 9.433744 8.845813 2.835891 4.827376 31 C 14.591001 13.099036 12.550908 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588581 16.195401 33 H 2.149284 3.226969 2.128905 7.345163 14.520319 34 H 5.902528 4.280463 4.497731 4.099296 11.199983 35 H 7.457935 6.976284 6.602812 5.589751 11.059276 36 H 6.045344 4.895752 4.043622 2.567274 9.705350 37 H 10.040531 8.017698 8.055525 3.346330 7.734262 38 H 11.856885 9.961052 9.810087 4.102910 5.626888 39 H 13.959578 12.182859 11.891061 5.843220 3.488421 40 H 12.520683 11.278800 10.552348 4.848626 3.489104 41 H 10.099782 8.806439 8.111198 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954503 12.124109 43 H 4.151365 2.778094 2.083262 5.080760 12.382797 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611874 1.516224 0.000000 15 C 4.719056 4.143506 2.696361 1.568594 0.000000 16 C 5.114040 5.056304 3.897941 2.589578 1.478078 17 C 5.829824 5.736919 4.983530 3.819726 2.449178 18 C 6.391356 5.868033 5.300521 4.368464 2.816442 19 C 5.870417 4.958940 4.503416 3.885668 2.438438 20 C 4.940313 3.920615 3.176360 2.672753 1.468488 21 C 5.499520 4.799415 2.594231 1.467143 1.580615 22 C 6.622652 6.176567 3.871225 2.616972 2.687319 23 C 8.503035 8.397547 6.064572 4.789232 4.902416 24 C 8.808488 8.382393 6.025015 4.833168 4.740242 25 C 10.210792 9.654777 7.302040 6.185058 5.971863 26 C 11.291935 10.882158 8.500275 7.339174 7.180159 27 C 12.584529 12.072429 9.698308 8.585113 8.353672 28 C 12.902375 12.175164 9.860183 8.844147 8.506510 29 C 11.976988 11.099668 8.855879 7.920901 7.521943 30 C 10.613109 9.796616 7.529074 6.552894 6.196975 31 C 14.298765 13.510439 11.216698 10.236576 9.861808 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054639 4.431279 34 H 5.195160 5.484132 4.174891 2.766663 2.218302 35 H 7.446403 6.914756 6.345708 5.379092 3.814334 36 H 5.972232 4.901547 2.750711 2.174615 2.208852 37 H 9.268472 9.315109 7.001847 5.728342 5.882284 38 H 11.217460 11.003571 8.619563 7.404044 7.348640 39 H 13.432250 13.013726 10.622416 9.482052 9.285680 40 H 12.407174 11.372976 9.224430 8.393372 7.923732 41 H 9.941887 8.980673 6.797991 5.919324 5.502524 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893029 3.180724 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085128 3.663991 2.647630 22 C 3.118192 4.180243 4.713459 4.635763 3.879628 23 C 4.785089 5.671958 6.422383 6.699597 6.157464 24 C 4.860980 5.630510 6.082371 6.238054 5.773451 25 C 6.105755 6.701452 6.967951 7.142147 6.826927 26 C 7.152665 7.720078 8.096503 8.395795 8.116379 27 C 8.357568 8.823697 9.067663 9.361390 9.172599 28 C 8.656140 9.037626 9.059798 9.245465 9.128789 29 C 7.821328 8.191756 8.072582 8.129064 8.010122 30 C 6.520224 6.991806 6.969105 7.002078 6.781349 31 C 10.015476 10.325220 10.264079 10.451513 10.404234 32 H 5.661054 6.307455 6.994117 6.625285 5.796128 33 H 5.513211 6.101519 5.983746 4.897236 3.913724 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477681 4.397863 4.405516 3.727520 2.718332 37 H 5.621233 6.458014 7.295522 7.673836 7.171086 38 H 7.187323 7.815060 8.372894 8.753553 8.424231 39 H 9.204231 9.662350 9.976997 10.338267 10.159079 40 H 8.325779 8.618280 8.322544 8.283667 8.231036 41 H 5.995576 6.456828 6.291318 6.174398 5.936857 42 H 4.305099 5.236829 5.259045 4.253082 2.952705 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211226 4.269046 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330670 7.342091 9.051071 9.478484 10.911181 33 H 5.010085 6.458028 8.786668 8.608778 9.785537 34 H 2.951544 3.071607 4.320592 4.694566 6.028820 35 H 4.933438 5.378264 6.852942 6.430195 7.136781 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148378 6.474873 6.207067 7.351732 43 H 3.058581 4.074474 6.036185 6.089140 7.363540 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925682 13.247118 13.642961 12.775567 11.401236 33 H 11.073793 12.194129 12.174526 11.022689 9.774929 34 H 6.933367 8.210276 8.679345 7.984230 6.664379 35 H 8.200453 9.058923 8.984227 8.029434 7.051929 36 H 6.271365 7.330509 7.305542 6.206314 4.917074 37 H 2.911533 4.247086 5.288977 5.314829 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632436 9.740918 9.748189 8.641239 7.375047 43 H 8.490045 9.696170 9.919869 8.982713 7.668510 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461291 4.166536 0.000000 34 H 10.069509 5.609527 6.086307 0.000000 35 H 10.102833 8.014933 6.976111 4.187844 0.000000 36 H 8.619626 6.899849 4.881130 3.960583 5.188718 37 H 6.628214 9.737436 9.759316 5.031192 7.670953 38 H 4.579060 11.772567 11.295539 6.808419 8.527226 39 H 2.673688 14.051945 13.176462 8.977340 9.943009 40 H 2.673786 13.254290 11.195576 8.607911 8.224087 41 H 4.593419 10.782276 8.884575 6.286361 6.424203 42 H 11.050796 5.198768 2.576540 4.790043 6.250704 43 H 11.275473 4.796830 3.545793 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634714 2.242911 0.000000 39 H 8.334089 4.693355 2.450719 0.000000 40 H 6.514863 6.336638 4.950989 4.298106 0.000000 41 H 4.098301 4.790087 4.290025 4.949539 2.475247 42 H 2.494873 7.476197 8.882844 10.717917 8.887672 43 H 3.195252 6.906438 8.553868 10.580893 9.396788 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.011808 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203045 0.0637704 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4801867214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2715 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3277 2663. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000085 -0.000000539 2 9 0.000000517 0.000001843 -0.000000523 3 9 0.000001260 -0.000000076 0.000000760 4 8 -0.000000445 -0.000000027 -0.000000231 5 1 -0.000000373 0.000000079 -0.000000213 6 7 0.000000891 -0.000000075 0.000000311 7 7 0.000000213 0.000000033 0.000000041 8 7 0.000000384 -0.000000318 0.000000269 9 7 -0.000000222 -0.000000273 0.000000020 10 7 -0.000000655 -0.000000668 -0.000000131 11 6 0.000000302 -0.000000044 0.000000191 12 6 0.000000884 -0.000000421 0.000000915 13 6 0.000000203 -0.000000667 0.000000395 14 6 0.000000142 0.000000016 0.000000025 15 6 0.000000438 0.000000181 0.000000211 16 6 0.000000382 0.000000946 -0.000000171 17 6 0.000000878 0.000001387 -0.000000229 18 6 0.000001243 0.000001333 0.000000113 19 6 0.000001545 0.000000560 0.000000425 20 6 0.000001191 0.000000512 0.000000320 21 6 0.000000054 -0.000000275 0.000000209 22 6 -0.000000304 -0.000000125 -0.000000129 23 6 -0.000001159 0.000000074 -0.000000588 24 6 -0.000000720 -0.000000155 -0.000000310 25 6 -0.000000705 -0.000000226 -0.000000265 26 6 -0.000001176 -0.000000157 -0.000000512 27 6 -0.000001108 -0.000000087 -0.000000395 28 6 -0.000000744 -0.000000463 -0.000000071 29 6 -0.000000340 -0.000000583 0.000000239 30 6 -0.000000274 -0.000000491 0.000000043 31 6 -0.000000617 -0.000000577 -0.000000259 32 1 0.000000239 0.000000362 -0.000000081 33 1 0.000001224 -0.000000579 0.000000845 34 1 -0.000000099 0.000000948 -0.000000451 35 1 0.000001523 0.000001592 0.000000159 36 1 0.000000361 -0.000000522 0.000000371 37 1 -0.000001560 0.000000125 -0.000000839 38 1 -0.000001533 -0.000000034 -0.000000762 39 1 -0.000001487 -0.000000193 -0.000000690 40 1 0.000000110 -0.000000708 0.000000320 41 1 0.000000082 -0.000000496 0.000000232 42 1 0.000000595 -0.000000843 0.000000633 43 1 -0.000000086 -0.000000991 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000050 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 66 67 79 80 88 DE= -5.00D-11 DEPred=-1.17D-11 R= 4.29D+00 Trust test= 4.29D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00035 0.00136 0.00198 0.00288 0.00822 Eigenvalues --- 0.01141 0.01220 0.01513 0.01648 0.01792 Eigenvalues --- 0.01831 0.01873 0.01937 0.02012 0.02074 Eigenvalues --- 0.02121 0.02137 0.02170 0.02195 0.02204 Eigenvalues --- 0.02221 0.02234 0.02259 0.02302 0.02377 Eigenvalues --- 0.02444 0.02507 0.02581 0.02609 0.02794 Eigenvalues --- 0.02920 0.03512 0.03939 0.05242 0.05506 Eigenvalues --- 0.05585 0.05759 0.06458 0.06646 0.06969 Eigenvalues --- 0.07469 0.08281 0.08975 0.10077 0.12141 Eigenvalues --- 0.13048 0.13174 0.15193 0.15843 0.15900 Eigenvalues --- 0.15948 0.15999 0.16005 0.16015 0.16073 Eigenvalues --- 0.16394 0.17500 0.19589 0.19835 0.20943 Eigenvalues --- 0.21934 0.21979 0.22872 0.22926 0.23778 Eigenvalues --- 0.24021 0.24289 0.24427 0.24638 0.24976 Eigenvalues --- 0.25146 0.25518 0.26015 0.26202 0.27659 Eigenvalues --- 0.28928 0.29727 0.30672 0.31209 0.32318 Eigenvalues --- 0.33031 0.33832 0.34438 0.34917 0.35009 Eigenvalues --- 0.35191 0.35337 0.35393 0.35415 0.35471 Eigenvalues --- 0.35482 0.35505 0.35644 0.35819 0.35913 Eigenvalues --- 0.36022 0.36094 0.36562 0.39835 0.41698 Eigenvalues --- 0.42723 0.42765 0.44316 0.45995 0.46508 Eigenvalues --- 0.46631 0.47890 0.48259 0.48653 0.49417 Eigenvalues --- 0.49858 0.50864 0.51875 0.52310 0.53561 Eigenvalues --- 0.54473 0.55937 0.56909 0.59222 0.60379 Eigenvalues --- 0.64839 0.65843 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.49199632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47323874D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019707 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 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00674 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 -0.00000 -0.00000 2.03131 A27 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94737 -0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 0.00001 0.00001 2.08072 A30 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06115 0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 -0.00000 0.00000 -0.00000 -0.00000 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11295 A43 2.10980 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D4 3.14031 0.00000 0.00000 -0.00003 -0.00003 3.14027 D5 -0.81330 0.00000 0.00000 0.00000 0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 0.00000 0.00000 1.73280 D7 2.95374 0.00000 0.00000 0.00000 0.00000 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 -0.00000 0.00000 0.00000 0.00000 -3.12942 D19 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D20 -0.87077 -0.00000 0.00000 -0.00001 -0.00001 -0.87079 D21 -3.02769 -0.00000 0.00000 -0.00001 -0.00001 -3.02771 D22 1.18544 -0.00000 0.00000 -0.00001 -0.00001 1.18543 D23 2.25209 -0.00000 0.00000 -0.00002 -0.00002 2.25208 D24 0.09517 -0.00000 0.00000 -0.00002 -0.00002 0.09516 D25 -1.97488 -0.00000 0.00000 -0.00002 -0.00002 -1.97490 D26 -0.00782 0.00000 0.00000 0.00001 0.00001 -0.00781 D27 -3.12523 0.00000 0.00000 0.00001 0.00001 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00166 D29 -3.14067 -0.00000 0.00000 0.00001 0.00001 -3.14067 D30 1.15053 -0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03782 -0.00000 0.00000 -0.00001 -0.00001 -0.03783 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 -0.00001 -0.00001 2.44998 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00001 0.00001 0.10078 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00001 0.00001 -2.36219 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00001 0.00001 -2.85102 D48 0.30502 0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 -0.00000 0.00000 0.00001 0.00001 2.32411 D52 -0.80303 -0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02728 -0.00000 0.00000 -0.00001 -0.00001 0.02727 D54 3.04040 0.00000 0.00000 -0.00001 -0.00001 3.04039 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52423 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 -0.00000 0.00000 -0.00001 -0.00001 1.18736 D58 -2.08269 -0.00000 0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21596 D60 -2.56737 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20423 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00001 0.00001 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 0.00000 -0.00001 -0.00001 2.69838 D73 2.76923 0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08941 -0.00000 0.00000 -0.00001 -0.00001 -0.08943 D76 3.02494 -0.00000 0.00000 -0.00002 -0.00002 3.02492 D77 1.24998 0.00000 0.00000 -0.00001 -0.00001 1.24997 D78 -1.91885 -0.00000 0.00000 -0.00001 -0.00001 -1.91887 D79 -2.68623 0.00000 0.00000 -0.00001 -0.00001 -2.68624 D80 0.42812 -0.00000 0.00000 -0.00001 -0.00001 0.42811 D81 0.00521 -0.00000 0.00000 0.00001 0.00001 0.00522 D82 -3.13556 0.00000 0.00000 -0.00001 -0.00001 -3.13557 D83 3.13968 -0.00000 0.00000 0.00004 0.00004 3.13972 D84 -0.00109 0.00000 0.00000 0.00002 0.00002 -0.00107 D85 3.13870 0.00000 0.00000 0.00034 0.00034 3.13904 D86 -0.00291 0.00000 0.00000 0.00034 0.00034 -0.00257 D87 -0.00375 0.00000 0.00000 0.00036 0.00036 -0.00340 D88 3.13783 0.00000 0.00000 0.00036 0.00036 3.13818 D89 3.14156 -0.00000 0.00000 0.00002 0.00002 3.14158 D90 -0.00002 -0.00000 0.00000 0.00004 0.00004 0.00002 D91 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 D92 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D93 -3.14135 0.00000 0.00000 -0.00002 -0.00002 -3.14136 D94 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D95 0.00023 -0.00000 0.00000 -0.00002 -0.00002 0.00022 D96 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D97 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 0.00000 -0.00003 -0.00003 3.14139 D100 -0.00012 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14151 -0.00000 0.00000 -0.00002 -0.00002 -3.14153 D104 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D105 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00001 0.00001 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001107 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-9.427050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736258 5.274867 7.320869 2 9 0 -1.123036 7.876867 3.772006 3 9 0 3.835554 9.718889 3.966065 4 8 0 3.139465 5.676847 4.877741 5 1 0 3.375716 5.429608 3.957691 6 7 0 5.315300 7.409248 0.968825 7 7 0 4.492618 6.003521 2.517657 8 7 0 4.995983 7.113647 3.109413 9 7 0 2.017719 7.547258 8.472106 10 7 0 -0.450870 9.375514 15.436357 11 6 0 4.704448 6.230957 1.235770 12 6 0 5.476695 7.937714 2.169118 13 6 0 4.934612 7.259091 4.554478 14 6 0 3.531329 6.986391 5.059813 15 6 0 2.381313 8.044141 4.921542 16 6 0 1.045412 7.519607 4.568062 17 6 0 0.091991 8.346744 4.105506 18 6 0 0.284501 9.777119 4.191805 19 6 0 1.559873 10.217649 4.181900 20 6 0 2.590025 9.395374 4.385754 21 6 0 3.041163 7.614139 6.291957 22 6 0 2.292193 6.927077 7.364063 23 6 0 1.092679 5.481176 8.897009 24 6 0 1.334445 6.743307 9.357966 25 6 0 0.942920 7.293596 10.668797 26 6 0 0.245138 6.523119 11.605781 27 6 0 -0.115453 7.053106 12.831593 28 6 0 0.219827 8.374844 13.142207 29 6 0 0.916558 9.154860 12.215336 30 6 0 1.272015 8.614079 10.991648 31 6 0 -0.151359 8.928531 14.411464 32 1 0 4.408249 5.522826 0.475179 33 1 0 5.924597 8.892951 2.399490 34 1 0 0.838202 6.466275 4.697902 35 1 0 -0.579139 10.397533 4.425152 36 1 0 3.648547 8.419259 6.691406 37 1 0 0.583941 4.666062 9.389120 38 1 0 -0.022692 5.497205 11.382069 39 1 0 -0.655801 6.448120 13.550236 40 1 0 1.176240 10.179170 12.456340 41 1 0 1.811659 9.211908 10.268308 42 1 0 5.280241 8.255119 4.811238 43 1 0 5.595922 6.520685 5.014262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247894 0.000000 3 F 5.950722 5.293233 0.000000 4 O 2.845954 4.922566 4.201643 0.000000 5 H 3.744694 5.124678 4.313868 0.981546 0.000000 6 N 7.596946 7.037660 4.062947 4.797405 4.076062 7 N 5.585634 6.051313 4.041483 2.740025 1.910640 8 N 5.634117 6.201929 2.977875 2.939054 2.486127 9 N 2.562875 5.662502 5.322115 4.204309 5.168030 10 N 9.352004 11.779424 12.249854 11.749681 12.726849 11 C 6.837594 6.565142 4.513885 4.002519 3.133136 12 C 6.900882 6.791864 3.015784 4.232116 3.728767 13 C 4.671139 6.139138 2.757675 2.414653 2.476554 14 C 3.356184 4.910652 2.958950 1.378990 1.913756 15 C 3.720450 3.691867 2.415064 2.486121 2.958653 16 C 3.618573 2.337415 3.603350 2.806550 3.189195 17 C 4.741160 1.344730 3.989547 4.124536 4.394813 18 C 5.671764 2.401739 3.558697 5.043169 5.339594 19 C 5.857929 3.584031 2.339673 4.857797 5.125709 20 C 5.130536 4.058248 1.353567 3.790961 4.065446 21 C 2.869431 4.874395 3.235862 2.400577 3.214483 22 C 1.743768 5.046658 4.660748 2.909079 3.875539 23 C 1.714927 6.075721 7.056613 4.514658 5.441670 24 C 2.543135 6.207021 6.646972 4.946499 5.920774 25 C 3.989144 7.223164 7.692593 6.401173 7.377797 26 C 4.705533 8.066756 9.026034 7.372911 8.336040 27 C 6.079396 9.152591 10.065508 8.703583 9.673166 28 C 6.767377 9.479026 9.953970 9.170871 10.148369 29 C 6.299370 8.779694 8.768646 8.418919 9.386888 30 C 4.984022 7.642185 7.559839 7.035237 8.002685 31 C 8.196883 10.735373 11.208323 10.596927 11.574286 32 H 7.352856 6.856070 5.488280 4.584331 3.633553 33 H 7.406260 7.251577 2.738693 4.923618 4.573787 34 H 3.017601 2.587181 4.483213 2.439539 2.839290 35 H 6.323602 2.660110 4.490082 6.026420 6.367078 36 H 3.733668 5.620061 3.025143 3.327067 4.060252 37 H 2.444614 6.691413 8.094046 5.282511 6.154464 38 H 4.431330 8.049012 9.365137 7.234486 8.165484 39 H 6.775211 9.893099 11.078201 9.497952 10.455019 40 H 7.123122 9.273883 8.908904 9.031075 9.981135 41 H 4.918676 7.252359 6.638633 6.581637 7.521699 42 H 5.266875 6.498080 2.223525 3.351841 3.512730 43 H 4.665780 6.966120 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630514 6.149516 0.000000 10 N 15.697910 14.237318 13.665203 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830435 15.431209 12 C 1.321374 2.197951 1.339524 7.200322 14.602155 13 C 3.608930 2.433198 1.453662 4.892762 12.324689 14 C 4.483028 2.890099 2.442430 3.774828 11.368310 15 C 4.963400 3.794786 3.314533 3.603554 10.970649 16 C 5.585573 4.287879 4.230776 4.023395 11.126684 17 C 6.164464 5.232349 5.153820 4.838884 11.390401 18 C 6.426768 5.895003 5.519394 5.128090 11.275726 19 C 5.684558 5.397182 4.753095 5.074100 11.463642 20 C 4.800752 4.314431 3.553021 4.521211 11.461382 21 C 5.792185 4.352718 3.768341 2.409349 9.945692 22 C 7.090186 5.402082 5.044535 1.299122 8.870240 23 C 9.187170 7.247659 7.169170 2.303245 7.766047 24 C 9.309585 7.570415 7.251788 1.377661 6.860225 25 C 10.640514 8.983637 8.579276 2.458656 5.385783 26 C 11.816793 10.045152 9.752308 3.743103 4.826375 27 C 13.051635 11.345186 10.984135 4.878498 3.505834 28 C 13.232062 11.694486 11.182989 5.072195 2.591196 29 C 12.201644 10.805746 10.184601 4.220037 3.506212 30 C 10.874592 9.433760 8.845839 2.835891 4.827375 31 C 14.590995 13.099041 12.550908 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588585 16.195403 33 H 2.149283 3.226969 2.128905 7.345152 14.520308 34 H 5.902509 4.280463 4.497724 4.099317 11.199991 35 H 7.457913 6.976289 6.602807 5.589775 11.059277 36 H 6.045339 4.895756 4.043622 2.567271 9.705349 37 H 10.040527 8.017703 8.055526 3.346330 7.734265 38 H 11.856884 9.961033 9.810036 4.102911 5.626887 39 H 13.959575 12.182845 11.891021 5.843220 3.488421 40 H 12.520674 11.278822 10.552388 4.848625 3.489104 41 H 10.099776 8.806469 8.111251 2.457613 5.643982 42 H 3.934573 3.309162 2.068808 4.954500 12.124111 43 H 4.151368 2.778088 2.083262 5.080755 12.382803 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611867 1.516223 0.000000 15 C 4.719058 4.143496 2.696363 1.568595 0.000000 16 C 5.114032 5.056285 3.897939 2.589579 1.478079 17 C 5.829811 5.736893 4.983527 3.819725 2.449179 18 C 6.391349 5.868011 5.300522 4.368465 2.816442 19 C 5.870413 4.958921 4.503415 3.885666 2.438437 20 C 4.940316 3.920601 3.176360 2.672753 1.468489 21 C 5.499521 4.799408 2.594233 1.467143 1.580613 22 C 6.622653 6.176561 3.871225 2.616973 2.687319 23 C 8.503036 8.397541 6.064570 4.789234 4.902419 24 C 8.808490 8.382385 6.025010 4.833168 4.740249 25 C 10.210793 9.654768 7.302034 6.185058 5.971870 26 C 11.291941 10.882135 8.500217 7.339166 7.180237 27 C 12.584534 12.072408 9.698259 8.585106 8.353736 28 C 12.902377 12.175157 9.860183 8.844147 8.506511 29 C 11.976986 11.099676 8.855928 7.920909 7.521877 30 C 10.613106 9.796624 7.529129 6.552903 6.196899 31 C 14.298765 13.510431 11.216698 10.236576 9.861805 32 H 1.080594 3.137306 4.464566 4.891818 5.498695 33 H 3.151066 1.079891 2.879851 4.054630 4.431263 34 H 5.195150 5.484113 4.174889 2.766664 2.218303 35 H 7.446396 6.914733 6.345708 5.379092 3.814333 36 H 5.972232 4.901541 2.750712 2.174614 2.208849 37 H 9.268472 9.315105 7.001850 5.728344 5.882280 38 H 11.217469 11.003536 8.619461 7.404030 7.348777 39 H 13.432256 13.013695 10.622338 9.482040 9.285780 40 H 12.407168 11.372993 9.224513 8.393384 7.923618 41 H 9.941883 8.980699 6.798102 5.919342 5.502372 42 H 4.148824 2.668358 1.085107 2.174892 2.908687 43 H 3.893028 3.180728 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773666 2.379243 1.349347 0.000000 20 C 2.436712 2.723662 2.344949 1.333756 0.000000 21 C 2.638896 3.743646 4.085131 3.663990 2.647628 22 C 3.118201 4.180255 4.713468 4.635766 3.879629 23 C 4.785104 5.671980 6.422400 6.699605 6.157469 24 C 4.861005 5.630545 6.082402 6.238072 5.773460 25 C 6.105781 6.701491 6.967985 7.142167 6.826936 26 C 7.152826 7.720309 8.096734 8.395957 8.116473 27 C 8.357702 8.823895 9.067863 9.361530 9.172679 28 C 8.656154 9.037649 9.059815 9.245473 9.128790 29 C 7.821219 8.191600 8.072407 8.128929 8.010038 30 C 6.520099 6.991629 6.968911 7.001927 6.781255 31 C 10.015483 10.325234 10.264088 10.451514 10.404230 32 H 5.661051 6.307446 6.994113 6.625284 5.796134 33 H 5.513186 6.101486 5.983714 4.897206 3.913700 34 H 1.081343 2.108062 3.394761 3.854851 3.427235 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477682 4.397866 4.405518 3.727517 2.718327 37 H 5.621234 6.458019 7.295522 7.673833 7.171084 38 H 7.187604 7.815458 8.373286 8.753830 8.424395 39 H 9.204438 9.662654 9.977306 10.338486 10.159205 40 H 8.325582 8.617992 8.322222 8.283418 8.230886 41 H 5.995317 6.456461 6.290911 6.174082 5.936663 42 H 4.305100 5.236830 5.259049 4.253085 2.952708 43 H 4.680179 5.869717 6.284265 5.536250 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975494 4.405849 3.776806 2.419851 28 C 7.447452 6.306955 5.211228 4.269047 2.794587 29 C 6.478749 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772898 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228240 32 H 6.330673 7.342094 9.051075 9.478489 10.911186 33 H 5.010075 6.458019 8.786660 8.608767 9.785525 34 H 2.951548 3.071619 4.320611 4.694593 6.028848 35 H 4.933440 5.378272 6.852960 6.430228 7.136819 36 H 1.084755 2.125741 4.475431 3.908251 4.940362 37 H 4.931685 3.482982 1.079536 2.208885 2.944550 38 H 6.306969 4.852586 2.723937 2.737075 2.160598 39 H 8.228594 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894656 4.629265 3.402394 41 H 4.458241 3.726393 4.039277 2.674032 2.143599 42 H 2.759865 4.148379 6.474872 6.207063 7.351727 43 H 3.058585 4.074475 6.036182 6.089131 7.363531 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421195 1.397479 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433653 2.452478 3.717528 32 H 11.925702 13.247136 13.642965 12.775558 11.401225 33 H 11.073760 12.194098 12.174515 11.022699 9.774942 34 H 6.933524 8.210406 8.679361 7.984137 6.664270 35 H 8.200728 9.059164 8.984246 8.029217 7.051692 36 H 6.271333 7.330482 7.305541 6.206342 4.917107 37 H 2.911535 4.247089 5.288980 5.314832 4.316061 38 H 1.083642 2.128510 3.381968 3.867164 3.397586 39 H 2.144347 1.083712 2.155337 3.403044 3.867069 40 H 3.867441 3.403168 2.154236 1.083849 2.145694 41 H 3.387093 3.865826 3.390265 2.143683 1.082514 42 H 8.632375 9.740865 9.748189 8.641293 7.375107 43 H 8.489936 9.696079 9.919869 8.982806 7.668612 31 32 33 34 35 31 C 0.000000 32 H 15.053535 0.000000 33 H 13.461280 4.166536 0.000000 34 H 10.069520 5.609520 6.086285 0.000000 35 H 10.102841 8.014930 6.976078 4.187844 0.000000 36 H 8.619625 6.899852 4.881120 3.960586 5.188719 37 H 6.628217 9.737439 9.759310 5.031197 7.670951 38 H 4.579060 11.772601 11.295489 6.808695 8.527692 39 H 2.673689 14.051971 13.176418 8.977539 9.943385 40 H 2.673785 13.254269 11.195602 8.607741 8.223686 41 H 4.593417 10.782253 8.884611 6.286139 6.423714 42 H 11.050797 5.198769 2.576539 4.790044 6.250707 43 H 11.275477 4.796828 3.545801 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545806 0.000000 38 H 6.634660 2.242911 0.000000 39 H 8.334048 4.693356 2.450718 0.000000 40 H 6.514910 6.336641 4.950988 4.298106 0.000000 41 H 4.098375 4.790092 4.290026 4.949539 2.475244 42 H 2.494875 7.476200 8.882737 10.717833 8.887766 43 H 3.195257 6.906443 8.553672 10.580745 9.396948 41 42 43 41 H 0.000000 42 H 6.536523 0.000000 43 H 7.012013 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203042 0.0637706 0.0616458 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4800253281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000260 0.000195 -0.000130 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 -0.000000070 -0.000000490 2 9 0.000000923 0.000002132 -0.000000362 3 9 0.000001578 -0.000000108 0.000000442 4 8 -0.000000287 0.000000098 -0.000000462 5 1 -0.000000386 -0.000000025 -0.000000240 6 7 0.000001024 0.000000203 0.000000860 7 7 -0.000000208 -0.000000248 0.000000237 8 7 0.000000467 -0.000000321 0.000000570 9 7 -0.000000248 -0.000000245 -0.000000100 10 7 -0.000000867 -0.000000311 0.000000589 11 6 0.000000511 0.000000195 0.000000260 12 6 0.000000910 -0.000000378 -0.000000285 13 6 0.000000642 -0.000000546 0.000000161 14 6 -0.000000685 -0.000000570 0.000000445 15 6 0.000000835 0.000000690 -0.000000649 16 6 0.000000395 0.000000912 -0.000000101 17 6 0.000000271 0.000000799 -0.000000168 18 6 0.000001487 0.000001389 0.000000102 19 6 0.000001593 0.000001294 0.000000272 20 6 0.000000646 -0.000000262 0.000001026 21 6 0.000000348 -0.000000049 0.000000328 22 6 -0.000000301 -0.000000027 -0.000000018 23 6 -0.000000990 -0.000000074 -0.000000688 24 6 -0.000000845 -0.000000070 -0.000000228 25 6 -0.000000753 -0.000000335 -0.000000267 26 6 -0.000001102 -0.000000206 -0.000000590 27 6 -0.000001305 -0.000000603 -0.000000496 28 6 -0.000000626 -0.000000455 -0.000000318 29 6 -0.000000024 -0.000000378 -0.000000208 30 6 -0.000000257 -0.000000332 0.000000079 31 6 -0.000000664 -0.000000747 -0.000000371 32 1 0.000000192 0.000000370 0.000000059 33 1 0.000001194 -0.000000673 0.000000955 34 1 -0.000000035 0.000001020 -0.000000441 35 1 0.000001394 0.000001476 0.000000086 36 1 0.000000296 -0.000000605 0.000000513 37 1 -0.000001574 0.000000211 -0.000000772 38 1 -0.000001569 0.000000064 -0.000000751 39 1 -0.000001576 -0.000000146 -0.000000656 40 1 0.000000133 -0.000000676 0.000000398 41 1 0.000000108 -0.000000582 0.000000295 42 1 0.000000573 -0.000000823 0.000000630 43 1 -0.000000207 -0.000000988 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000125 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 67 79 80 89 DE= 4.96D-11 DEPred=-9.43D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 7.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00178 0.00237 0.00325 0.00799 Eigenvalues --- 0.00844 0.01390 0.01530 0.01664 0.01776 Eigenvalues --- 0.01841 0.01880 0.01939 0.01999 0.02074 Eigenvalues --- 0.02117 0.02123 0.02168 0.02183 0.02204 Eigenvalues --- 0.02219 0.02234 0.02257 0.02320 0.02369 Eigenvalues --- 0.02439 0.02513 0.02581 0.02622 0.02743 Eigenvalues --- 0.02936 0.03541 0.03949 0.05246 0.05491 Eigenvalues --- 0.05648 0.05853 0.06485 0.06648 0.06973 Eigenvalues --- 0.07458 0.08439 0.09133 0.10262 0.11858 Eigenvalues --- 0.12863 0.14308 0.14955 0.15863 0.15895 Eigenvalues --- 0.15918 0.15998 0.16005 0.16014 0.16091 Eigenvalues --- 0.16398 0.17549 0.19596 0.19874 0.21067 Eigenvalues --- 0.21892 0.22169 0.22816 0.22999 0.23860 Eigenvalues --- 0.24070 0.24239 0.24348 0.24606 0.24975 Eigenvalues --- 0.25208 0.25774 0.26073 0.26471 0.27718 Eigenvalues --- 0.29248 0.29690 0.30391 0.31450 0.32148 Eigenvalues --- 0.33002 0.34042 0.34433 0.34882 0.34991 Eigenvalues --- 0.35252 0.35330 0.35389 0.35418 0.35465 Eigenvalues --- 0.35488 0.35497 0.35649 0.35803 0.35949 Eigenvalues --- 0.36021 0.36099 0.36756 0.39968 0.42137 Eigenvalues --- 0.42747 0.43003 0.44237 0.45981 0.46588 Eigenvalues --- 0.46686 0.47505 0.48236 0.48644 0.49324 Eigenvalues --- 0.49924 0.51021 0.51802 0.52250 0.53391 Eigenvalues --- 0.54330 0.56059 0.56690 0.59190 0.60346 Eigenvalues --- 0.64856 0.67123 1.31921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.61979912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50977 0.49023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009512 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90194 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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0.00000 0.00000 0.00001 3.04040 D55 -2.52423 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18736 0.00000 0.00001 0.00001 0.00001 1.18737 D58 -2.08270 0.00000 0.00000 0.00000 0.00001 -2.08269 D59 -0.21596 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08943 0.00000 0.00001 0.00001 0.00002 -0.08941 D76 3.02492 0.00000 0.00001 0.00001 0.00002 3.02494 D77 1.24997 -0.00000 0.00000 0.00001 0.00001 1.24998 D78 -1.91887 0.00000 0.00001 0.00001 0.00001 -1.91885 D79 -2.68624 -0.00000 0.00000 0.00001 0.00001 -2.68623 D80 0.42811 0.00000 0.00001 0.00001 0.00001 0.42812 D81 0.00522 -0.00000 -0.00000 -0.00000 -0.00001 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13972 0.00000 -0.00002 0.00000 -0.00002 3.13970 D84 -0.00107 -0.00000 -0.00001 -0.00000 -0.00001 -0.00108 D85 3.13904 -0.00000 -0.00017 0.00000 -0.00017 3.13887 D86 -0.00257 -0.00000 -0.00017 0.00000 -0.00016 -0.00274 D87 -0.00340 -0.00000 -0.00017 0.00000 -0.00017 -0.00357 D88 3.13818 -0.00000 -0.00017 0.00000 -0.00017 3.13801 D89 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D90 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D91 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 D92 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D93 -3.14136 -0.00000 0.00001 -0.00000 0.00001 -3.14136 D94 0.00013 -0.00000 0.00001 -0.00000 0.00001 0.00013 D95 0.00022 -0.00000 0.00001 -0.00000 0.00001 0.00022 D96 -3.14148 -0.00000 0.00001 -0.00000 0.00001 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14139 0.00000 0.00002 0.00000 0.00002 3.14141 D100 -0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D104 0.00023 0.00000 0.00001 0.00000 0.00001 0.00024 D105 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-7.701379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736329 5.274853 7.320893 2 9 0 -1.123056 7.876788 3.772056 3 9 0 3.835504 9.718896 3.966033 4 8 0 3.139502 5.676849 4.877748 5 1 0 3.375753 5.429609 3.957698 6 7 0 5.315284 7.409264 0.968810 7 7 0 4.492632 6.003536 2.517656 8 7 0 4.995981 7.113675 3.109401 9 7 0 2.017728 7.547265 8.472104 10 7 0 -0.450888 9.375523 15.436346 11 6 0 4.704453 6.230965 1.235767 12 6 0 5.476676 7.937742 2.169097 13 6 0 4.934617 7.259127 4.554465 14 6 0 3.531341 6.986402 5.059811 15 6 0 2.381307 8.044130 4.921542 16 6 0 1.045411 7.519569 4.568082 17 6 0 0.091969 8.346688 4.105536 18 6 0 0.284455 9.777066 4.191824 19 6 0 1.559819 10.217621 4.181899 20 6 0 2.589987 9.395363 4.385744 21 6 0 3.041174 7.614147 6.291956 22 6 0 2.292221 6.927078 7.364070 23 6 0 1.092740 5.481164 8.897029 24 6 0 1.334468 6.743309 9.357970 25 6 0 0.942927 7.293602 10.668794 26 6 0 0.244988 6.523181 11.605706 27 6 0 -0.115609 7.053169 12.831517 28 6 0 0.219819 8.374852 13.142199 29 6 0 0.916703 9.154815 12.215397 30 6 0 1.272165 8.614033 10.991711 31 6 0 -0.151373 8.928540 14.411454 32 1 0 4.408262 5.522823 0.475183 33 1 0 5.924564 8.892988 2.399460 34 1 0 0.838222 6.466235 4.697931 35 1 0 -0.579195 10.397465 4.425176 36 1 0 3.648546 8.419280 6.691397 37 1 0 0.584033 4.666040 9.389154 38 1 0 -0.022972 5.497314 11.381935 39 1 0 -0.656082 6.448226 13.550104 40 1 0 1.176498 10.179084 12.456453 41 1 0 1.811926 9.211820 10.268424 42 1 0 5.280227 8.255164 4.811217 43 1 0 5.595944 6.520737 5.014250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247894 0.000000 3 F 5.950726 5.293232 0.000000 4 O 2.845954 4.922569 4.201642 0.000000 5 H 3.744695 5.124688 4.313864 0.981546 0.000000 6 N 7.596947 7.037684 4.062943 4.797405 4.076061 7 N 5.585631 6.051325 4.041474 2.740022 1.910637 8 N 5.634116 6.201940 2.977869 2.939053 2.486126 9 N 2.562875 5.662470 5.322120 4.204311 5.168032 10 N 9.352004 11.779375 12.249862 11.749684 12.726852 11 C 6.837593 6.565162 4.513878 4.002517 3.133133 12 C 6.900883 6.791882 3.015781 4.232117 3.728767 13 C 4.671136 6.139142 2.757674 2.414654 2.476554 14 C 3.356182 4.910653 2.958951 1.378990 1.913756 15 C 3.720454 3.691866 2.415063 2.486121 2.958654 16 C 3.618576 2.337415 3.603349 2.806551 3.189200 17 C 4.741161 1.344730 3.989546 4.124538 4.394820 18 C 5.671766 2.401738 3.558695 5.043170 5.339599 19 C 5.857934 3.584032 2.339672 4.857799 5.125713 20 C 5.130539 4.058247 1.353567 3.790961 4.065446 21 C 2.869431 4.874390 3.235868 2.400579 3.214484 22 C 1.743768 5.046645 4.660753 2.909081 3.875541 23 C 1.714927 6.075698 7.056617 4.514659 5.441672 24 C 2.543135 6.206983 6.646976 4.946501 5.920776 25 C 3.989144 7.223114 7.692597 6.401175 7.377799 26 C 4.705533 8.066590 9.026018 7.372917 8.336043 27 C 6.079395 9.152438 10.065495 8.703588 9.673169 28 C 6.767377 9.478974 9.953976 9.170873 10.148370 29 C 6.299370 8.779748 8.768671 8.418918 9.386888 30 C 4.984022 7.642253 7.559866 7.035236 8.002685 31 C 8.196883 10.735322 11.208330 10.596929 11.574288 32 H 7.352854 6.856092 5.488271 4.584327 3.633549 33 H 7.406262 7.251594 2.738694 4.923620 4.573787 34 H 3.017601 2.587183 4.483211 2.439540 2.839296 35 H 6.323605 2.660106 4.490082 6.026421 6.367083 36 H 3.733666 5.620056 3.025155 3.327068 4.060254 37 H 2.444614 6.691401 8.094051 5.282512 6.154465 38 H 4.431330 8.048747 9.365105 7.234495 8.165488 39 H 6.775212 9.892880 11.078178 9.497959 10.455023 40 H 7.123122 9.274010 8.908946 9.031073 9.981135 41 H 4.918674 7.252532 6.638683 6.581631 7.521697 42 H 5.266872 6.498080 2.223526 3.351841 3.512730 43 H 4.665775 6.966123 3.798174 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149518 0.000000 10 N 15.697914 14.237318 13.665207 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200326 14.602161 13 C 3.608930 2.433198 1.453661 4.892766 12.324695 14 C 4.483030 2.890097 2.442431 3.774829 11.368312 15 C 4.963403 3.794783 3.314531 3.603548 10.970644 16 C 5.585584 4.287882 4.230780 4.023377 11.126663 17 C 6.164482 5.232357 5.153828 4.838858 11.390366 18 C 6.426784 5.895007 5.519399 5.128065 11.275692 19 C 5.684570 5.397185 4.753098 5.074085 11.463622 20 C 4.800758 4.314429 3.553021 4.521204 11.461374 21 C 5.792188 4.352716 3.768341 2.409349 9.945693 22 C 7.090188 5.402080 5.044536 1.299122 8.870241 23 C 9.187171 7.247657 7.169171 2.303245 7.766047 24 C 9.309587 7.570413 7.251790 1.377661 6.860226 25 C 10.640516 8.983637 8.579280 2.458656 5.385783 26 C 11.816794 10.045156 9.752323 3.743103 4.826375 27 C 13.051637 11.345190 10.984150 4.878498 3.505835 28 C 13.232064 11.694485 11.182992 5.072195 2.591197 29 C 12.201648 10.805740 10.184592 4.220037 3.506212 30 C 10.874596 9.433754 8.845829 2.835891 4.827376 31 C 14.590999 13.099041 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195401 33 H 2.149283 3.226969 2.128905 7.345157 14.520317 34 H 5.902520 4.280467 4.497729 4.099298 11.199969 35 H 7.457929 6.976293 6.602812 5.589748 11.059235 36 H 6.045342 4.895755 4.043622 2.567274 9.705353 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856884 9.961043 9.810062 4.102910 5.626888 39 H 13.959576 12.182853 11.891043 5.843220 3.488421 40 H 12.520680 11.278813 10.552372 4.848626 3.489105 41 H 10.099780 8.806456 8.111228 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954504 12.124118 43 H 4.151366 2.778089 2.083262 5.080762 12.382813 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719058 4.143499 2.696361 1.568594 0.000000 16 C 5.114041 5.056294 3.897940 2.589578 1.478079 17 C 5.829826 5.736908 4.983529 3.819726 2.449179 18 C 6.391360 5.868023 5.300522 4.368464 2.816442 19 C 5.870421 4.958931 4.503416 3.885667 2.438437 20 C 4.940317 3.920607 3.176360 2.672753 1.468488 21 C 5.499521 4.799411 2.594231 1.467143 1.580615 22 C 6.622653 6.176564 3.871226 2.616972 2.687319 23 C 8.503035 8.397543 6.064571 4.789233 4.902417 24 C 8.808489 8.382390 6.025014 4.833168 4.740243 25 C 10.210792 9.654773 7.302040 6.185058 5.971862 26 C 11.291938 10.882148 8.500249 7.339171 7.180195 27 C 12.584531 12.072420 9.698288 8.585110 8.353700 28 C 12.902376 12.175162 9.860189 8.844148 8.506504 29 C 11.976987 11.099674 8.855910 7.920906 7.521902 30 C 10.613108 9.796622 7.529107 6.552900 6.196930 31 C 14.298765 13.510438 11.216705 10.236577 9.861800 32 H 1.080594 3.137306 4.464565 4.891816 5.498694 33 H 3.151066 1.079891 2.879851 4.054633 4.431266 34 H 5.195159 5.484122 4.174890 2.766663 2.218302 35 H 7.446408 6.914746 6.345707 5.379092 3.814333 36 H 5.972233 4.901544 2.750711 2.174615 2.208851 37 H 9.268472 9.315107 7.001849 5.728342 5.882282 38 H 11.217464 11.003554 8.619513 7.404037 7.348708 39 H 13.432253 13.013711 10.622381 9.482046 9.285727 40 H 12.407172 11.372988 9.224479 8.393379 7.923666 41 H 9.941886 8.980688 6.798053 5.919334 5.502440 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893027 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743642 4.085128 3.663990 2.647629 22 C 3.118193 4.180244 4.713459 4.635762 3.879628 23 C 4.785093 5.671963 6.422387 6.699599 6.157466 24 C 4.860984 5.630515 6.082375 6.238056 5.773452 25 C 6.105756 6.701453 6.967950 7.142146 6.826926 26 C 7.152736 7.720178 8.096603 8.395867 8.116421 27 C 8.357623 8.823776 9.067743 9.361448 9.172633 28 C 8.656131 9.037611 9.059779 9.245451 9.128780 29 C 7.821255 8.191648 8.072463 8.128975 8.010069 30 C 6.520145 6.991691 6.968980 7.001984 6.781292 31 C 10.015462 10.325198 10.264054 10.451493 10.404222 32 H 5.661058 6.307461 6.994125 6.625292 5.796135 33 H 5.513196 6.101500 5.983727 4.897217 3.913708 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397862 4.405515 3.727518 2.718330 37 H 5.621231 6.458011 7.295518 7.673833 7.171084 38 H 7.187458 7.815249 8.373081 8.753687 8.424311 39 H 9.204323 9.662484 9.977133 10.338365 10.159136 40 H 8.325660 8.618103 8.322347 8.283518 8.230948 41 H 5.995428 6.456616 6.291084 6.174218 5.936748 42 H 4.305099 5.236829 5.259046 4.253082 2.952705 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975494 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330672 7.342092 9.051072 9.478486 10.911183 33 H 5.010079 6.458023 8.786663 8.608772 9.785531 34 H 2.951545 3.071610 4.320598 4.694571 6.028823 35 H 4.933437 5.378263 6.852944 6.430196 7.136777 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674031 2.143599 42 H 2.759863 4.148379 6.474873 6.207067 7.351733 43 H 3.058582 4.074476 6.036185 6.089139 7.363542 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247126 13.642962 12.775562 11.401230 33 H 11.073776 12.194114 12.174523 11.022697 9.774937 34 H 6.933436 8.210329 8.679338 7.984167 6.664309 35 H 8.200571 9.059017 8.984201 8.029286 7.051776 36 H 6.271350 7.330498 7.305545 6.206332 4.917094 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632409 9.740896 9.748195 8.641273 7.375083 43 H 8.489995 9.696132 9.919879 8.982771 7.668571 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461288 4.166536 0.000000 34 H 10.069498 5.609528 6.086294 0.000000 35 H 10.102798 8.014943 6.976092 4.187844 0.000000 36 H 8.619629 6.899852 4.881125 3.960583 5.188716 37 H 6.628215 9.737437 9.759312 5.031191 7.670946 38 H 4.579060 11.772583 11.295513 6.808551 8.527448 39 H 2.673689 14.051957 13.176441 8.977429 9.943174 40 H 2.673786 13.254278 11.195592 8.607807 8.223841 41 H 4.593419 10.782264 8.884595 6.286233 6.423920 42 H 11.050804 5.198769 2.576540 4.790042 6.250704 43 H 11.275487 4.796827 3.545799 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634687 2.242910 0.000000 39 H 8.334070 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950988 4.298106 0.000000 41 H 4.098342 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882792 10.717879 8.887728 43 H 3.195254 6.906441 8.553772 10.580826 9.396882 41 42 43 41 H 0.000000 42 H 6.536468 0.000000 43 H 7.011922 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203048 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4804318167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000133 -0.000098 0.000066 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1031 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2465 2408. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000065 -0.000000502 2 9 0.000000699 0.000001948 -0.000000432 3 9 0.000001409 -0.000000055 0.000000657 4 8 -0.000000405 0.000000009 -0.000000220 5 1 -0.000000378 0.000000094 -0.000000217 6 7 0.000000877 -0.000000106 0.000000457 7 7 0.000000086 -0.000000024 0.000000067 8 7 0.000000414 -0.000000423 0.000000424 9 7 -0.000000301 -0.000000245 -0.000000016 10 7 -0.000000711 -0.000000602 -0.000000012 11 6 0.000000379 0.000000121 0.000000144 12 6 0.000000906 -0.000000386 0.000000573 13 6 0.000000266 -0.000000632 0.000000361 14 6 0.000000051 -0.000000157 0.000000100 15 6 0.000000511 0.000000291 0.000000101 16 6 0.000000344 0.000000917 -0.000000208 17 6 0.000000684 0.000001358 -0.000000225 18 6 0.000001323 0.000001270 0.000000167 19 6 0.000001412 0.000000805 0.000000437 20 6 0.000001033 0.000000253 0.000000403 21 6 0.000000127 -0.000000246 0.000000132 22 6 -0.000000338 -0.000000123 -0.000000102 23 6 -0.000001151 0.000000040 -0.000000579 24 6 -0.000000729 -0.000000150 -0.000000310 25 6 -0.000000725 -0.000000264 -0.000000248 26 6 -0.000001197 -0.000000139 -0.000000538 27 6 -0.000001200 -0.000000291 -0.000000493 28 6 -0.000000697 -0.000000443 -0.000000174 29 6 -0.000000213 -0.000000524 0.000000080 30 6 -0.000000232 -0.000000463 0.000000077 31 6 -0.000000653 -0.000000571 -0.000000160 32 1 0.000000214 0.000000371 -0.000000039 33 1 0.000001258 -0.000000588 0.000000873 34 1 -0.000000087 0.000000944 -0.000000424 35 1 0.000001526 0.000001543 0.000000088 36 1 0.000000369 -0.000000546 0.000000410 37 1 -0.000001541 0.000000144 -0.000000821 38 1 -0.000001533 -0.000000007 -0.000000751 39 1 -0.000001514 -0.000000179 -0.000000670 40 1 0.000000110 -0.000000693 0.000000348 41 1 0.000000093 -0.000000517 0.000000259 42 1 0.000000604 -0.000000813 0.000000637 43 1 -0.000000122 -0.000000986 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 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 66 67 79 80 90 DE= 9.09D-13 DEPred=-7.70D-11 R=-1.18D-02 Trust test=-1.18D-02 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00189 0.00222 0.00302 0.00780 Eigenvalues --- 0.01116 0.01340 0.01519 0.01658 0.01777 Eigenvalues --- 0.01839 0.01880 0.01943 0.02010 0.02077 Eigenvalues --- 0.02121 0.02144 0.02170 0.02194 0.02212 Eigenvalues --- 0.02224 0.02234 0.02258 0.02319 0.02381 Eigenvalues --- 0.02422 0.02502 0.02579 0.02602 0.02789 Eigenvalues --- 0.02930 0.03542 0.03965 0.05250 0.05460 Eigenvalues --- 0.05651 0.05825 0.06506 0.06638 0.07041 Eigenvalues --- 0.07489 0.08438 0.09091 0.10228 0.12033 Eigenvalues --- 0.13009 0.14007 0.15054 0.15865 0.15899 Eigenvalues --- 0.15923 0.15997 0.16003 0.16015 0.16093 Eigenvalues --- 0.16403 0.17556 0.19658 0.19903 0.21153 Eigenvalues --- 0.21939 0.22353 0.22761 0.22880 0.23724 Eigenvalues --- 0.24053 0.24292 0.24420 0.24760 0.24971 Eigenvalues --- 0.25199 0.25727 0.26043 0.26805 0.27796 Eigenvalues --- 0.29094 0.29749 0.30690 0.31523 0.32112 Eigenvalues --- 0.33019 0.34105 0.34427 0.34913 0.34985 Eigenvalues --- 0.35190 0.35343 0.35383 0.35420 0.35475 Eigenvalues --- 0.35492 0.35531 0.35660 0.35830 0.35944 Eigenvalues --- 0.36021 0.36106 0.36905 0.39849 0.42184 Eigenvalues --- 0.42481 0.42756 0.44246 0.45980 0.46462 Eigenvalues --- 0.46680 0.47683 0.48246 0.48485 0.49349 Eigenvalues --- 0.50511 0.50999 0.51938 0.52602 0.53630 Eigenvalues --- 0.54312 0.56080 0.56873 0.59378 0.60372 Eigenvalues --- 0.64843 0.67477 1.31868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.03209609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.93750899D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 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0.00001 0.00001 1.18544 D23 2.25208 0.00000 0.00000 0.00001 0.00001 2.25209 D24 0.09516 0.00000 0.00000 0.00001 0.00001 0.09517 D25 -1.97489 -0.00000 0.00000 0.00001 0.00001 -1.97488 D26 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55268 0.00000 0.00000 0.00000 0.00000 1.55268 D39 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 0.00000 0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00000 -0.00000 0.10077 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 -0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 -0.00000 0.00000 -0.00000 -0.00000 -0.80303 D53 0.02728 0.00000 0.00000 0.00000 0.00000 0.02728 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00000 0.00002 0.00002 -0.08939 D76 3.02494 0.00000 0.00000 0.00002 0.00002 3.02496 D77 1.24998 0.00000 0.00000 0.00002 0.00002 1.25000 D78 -1.91885 0.00000 0.00000 0.00002 0.00002 -1.91883 D79 -2.68623 0.00000 0.00000 0.00002 0.00002 -2.68621 D80 0.42812 0.00000 0.00000 0.00002 0.00002 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13887 -0.00000 0.00000 -0.00003 -0.00003 3.13884 D86 -0.00274 -0.00000 0.00000 -0.00003 -0.00003 -0.00277 D87 -0.00357 -0.00000 0.00000 -0.00003 -0.00003 -0.00360 D88 3.13801 0.00000 0.00000 -0.00003 -0.00003 3.13798 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.208540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274837 7.320910 2 9 0 -1.123061 7.876790 3.772107 3 9 0 3.835503 9.718893 3.966026 4 8 0 3.139510 5.676845 4.877746 5 1 0 3.375753 5.429609 3.957693 6 7 0 5.315264 7.409269 0.968794 7 7 0 4.492615 6.003542 2.517642 8 7 0 4.995974 7.113677 3.109387 9 7 0 2.017740 7.547262 8.472104 10 7 0 -0.450939 9.375541 15.436318 11 6 0 4.704429 6.230973 1.235752 12 6 0 5.476668 7.937743 2.169082 13 6 0 4.934622 7.259125 4.554452 14 6 0 3.531351 6.986398 5.059809 15 6 0 2.381316 8.044126 4.921550 16 6 0 1.045415 7.519567 4.568104 17 6 0 0.091968 8.346688 4.105573 18 6 0 0.284457 9.777066 4.191862 19 6 0 1.559821 10.217619 4.181922 20 6 0 2.589991 9.395360 4.385753 21 6 0 3.041194 7.614141 6.291959 22 6 0 2.292246 6.927071 7.364075 23 6 0 1.092781 5.481151 8.897041 24 6 0 1.334488 6.743303 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244966 6.523189 11.605691 27 6 0 -0.115645 7.053181 12.831495 28 6 0 0.219795 8.374861 13.142183 29 6 0 0.916704 9.154815 12.215393 30 6 0 1.272181 8.614028 10.991713 31 6 0 -0.151412 8.928553 14.411432 32 1 0 4.408228 5.522835 0.475169 33 1 0 5.924562 8.892986 2.399444 34 1 0 0.838227 6.466233 4.697955 35 1 0 -0.579190 10.397465 4.425227 36 1 0 3.648570 8.419273 6.691397 37 1 0 0.584086 4.666022 9.389172 38 1 0 -0.023005 5.497326 11.381913 39 1 0 -0.656138 6.448246 13.550072 40 1 0 1.176508 10.179080 12.456453 41 1 0 1.811961 9.211809 10.268434 42 1 0 5.280234 8.255161 4.811203 43 1 0 5.595953 6.520734 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124691 4.313861 0.981546 0.000000 6 N 7.596947 7.037697 4.062937 4.797406 4.076062 7 N 5.585628 6.051327 4.041466 2.740021 1.910635 8 N 5.634113 6.201946 2.977865 2.939053 2.486126 9 N 2.562875 5.662437 5.322122 4.204312 5.168033 10 N 9.352004 11.779296 12.249860 11.749686 12.726853 11 C 6.837592 6.565169 4.513869 4.002517 3.133133 12 C 6.900882 6.791894 3.015780 4.232119 3.728768 13 C 4.671130 6.139144 2.757674 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618588 2.337415 3.603348 2.806552 3.189200 17 C 4.741175 1.344730 3.989546 4.124539 4.394821 18 C 5.671779 2.401738 3.558695 5.043171 5.339600 19 C 5.857944 3.584032 2.339673 4.857800 5.125712 20 C 5.130547 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046635 4.660757 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514658 5.441671 24 C 2.543135 6.206951 6.646977 4.946502 5.920776 25 C 3.989144 7.223065 7.692598 6.401176 7.377799 26 C 4.705533 8.066521 9.026015 7.372918 8.336043 27 C 6.079395 9.152362 10.065492 8.703589 9.673170 28 C 6.767377 9.478906 9.953975 9.170875 10.148371 29 C 6.299369 8.779696 8.768673 8.418919 9.386889 30 C 4.984022 7.642212 7.559869 7.035237 8.002686 31 C 8.196883 10.735248 11.208328 10.596931 11.574289 32 H 7.352854 6.856096 5.488261 4.584326 3.633548 33 H 7.406262 7.251610 2.738699 4.923622 4.573789 34 H 3.017614 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660106 4.490082 6.026421 6.367083 36 H 3.733663 5.620053 3.025162 3.327068 4.060254 37 H 2.444614 6.691397 8.094055 5.282511 6.154464 38 H 4.431329 8.048672 9.365100 7.234496 8.165488 39 H 6.775211 9.892793 11.078173 9.497961 10.455023 40 H 7.123122 9.273965 8.908949 9.031074 9.981136 41 H 4.918674 7.252509 6.638690 6.581632 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630512 6.149521 0.000000 10 N 15.697917 14.237320 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200330 14.602169 13 C 3.608930 2.433198 1.453661 4.892772 12.324711 14 C 4.483032 2.890095 2.442431 3.774830 11.368315 15 C 4.963405 3.794778 3.314530 3.603539 10.970627 16 C 5.585590 4.287880 4.230782 4.023356 11.126625 17 C 6.164492 5.232356 5.153831 4.838830 11.390306 18 C 6.426792 5.895005 5.519401 5.128038 11.275629 19 C 5.684574 5.397180 4.753098 5.074067 11.463580 20 C 4.800759 4.314423 3.553019 4.521195 11.461354 21 C 5.792189 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309588 7.570413 7.251792 1.377661 6.860226 25 C 10.640518 8.983637 8.579284 2.458656 5.385783 26 C 11.816795 10.045157 9.752329 3.743103 4.826375 27 C 13.051638 11.345191 10.984157 4.878498 3.505835 28 C 13.232066 11.694486 11.182999 5.072195 2.591197 29 C 12.201650 10.805740 10.184598 4.220038 3.506213 30 C 10.874598 9.433754 8.845833 2.835891 4.827376 31 C 14.591001 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345164 14.520329 34 H 5.902527 4.280467 4.497732 4.099278 11.199932 35 H 7.457938 6.976291 6.602814 5.589716 11.059155 36 H 6.045343 4.895753 4.043622 2.567280 9.705362 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856885 9.961043 9.810068 4.102910 5.626888 39 H 13.959577 12.182854 11.891051 5.843220 3.488421 40 H 12.520682 11.278814 10.552378 4.848626 3.489105 41 H 10.099782 8.806456 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124136 43 H 4.151365 2.778092 2.083262 5.080774 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719056 4.143502 2.696361 1.568593 0.000000 16 C 5.114042 5.056301 3.897941 2.589579 1.478079 17 C 5.829829 5.736918 4.983531 3.819726 2.449179 18 C 6.391362 5.868032 5.300522 4.368464 2.816441 19 C 5.870419 4.958937 4.503416 3.885667 2.438437 20 C 4.940313 3.920610 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622652 6.176566 3.871227 2.616972 2.687317 23 C 8.503034 8.397545 6.064571 4.789232 4.902417 24 C 8.808488 8.382393 6.025019 4.833169 4.740236 25 C 10.210791 9.654778 7.302049 6.185060 5.971851 26 C 11.291936 10.882153 8.500261 7.339172 7.180179 27 C 12.584530 12.072426 9.698302 8.585112 8.353682 28 C 12.902375 12.175169 9.860202 8.844150 8.506489 29 C 11.976987 11.099680 8.855920 7.920908 7.521892 30 C 10.613107 9.796627 7.529115 6.552901 6.196922 31 C 14.298764 13.510445 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195161 5.484129 4.174892 2.766663 2.218302 35 H 7.446410 6.914755 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750711 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728341 5.882284 38 H 11.217462 11.003559 8.619526 7.404039 7.348690 39 H 13.432251 13.013718 10.622397 9.482049 9.285707 40 H 12.407172 11.372994 9.224489 8.393382 7.923658 41 H 9.941886 8.980692 6.798057 5.919335 5.502437 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879628 23 C 4.785089 5.671957 6.422382 6.699597 6.157466 24 C 4.860966 5.630489 6.082351 6.238041 5.773445 25 C 6.105730 6.701414 6.967911 7.142121 6.826914 26 C 7.152699 7.720125 8.096550 8.395832 8.116404 27 C 8.357584 8.823717 9.067684 9.361408 9.172613 28 C 8.656096 9.037558 9.059724 9.245415 9.128763 29 C 7.821229 8.191608 8.072421 8.128948 8.010057 30 C 6.520124 6.991659 6.968948 7.001963 6.781284 31 C 10.015425 10.325141 10.263994 10.451453 10.404203 32 H 5.661057 6.307462 6.994124 6.625288 5.796129 33 H 5.513206 6.101514 5.983740 4.897229 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718332 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187418 7.815191 8.373025 8.753649 8.424291 39 H 9.204280 9.662418 9.977067 10.338321 10.159113 40 H 8.325638 8.618068 8.322310 8.283494 8.230939 41 H 5.995418 6.456599 6.291066 6.174209 5.936747 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911179 33 H 5.010082 6.458027 8.786666 8.608777 9.785539 34 H 2.951543 3.071602 4.320592 4.694552 6.028796 35 H 4.933433 5.378254 6.852938 6.430167 7.136730 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074477 6.036184 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247120 13.642957 12.775558 11.401227 33 H 11.073785 12.194125 12.174533 11.022706 9.774945 34 H 6.933399 8.210290 8.679304 7.984141 6.664288 35 H 8.200507 9.058944 8.984132 8.029232 7.051735 36 H 6.271358 7.330506 7.305553 6.206338 4.917100 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740912 9.748210 8.641285 7.375092 43 H 8.490019 9.696159 9.919903 8.982789 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069461 5.609530 6.086303 0.000000 35 H 10.102722 8.014943 6.976105 4.187844 0.000000 36 H 8.619638 6.899850 4.881128 3.960581 5.188711 37 H 6.628214 9.737435 9.759313 5.031189 7.670945 38 H 4.579060 11.772576 11.295522 6.808510 8.527379 39 H 2.673689 14.051950 13.176452 8.977385 9.943091 40 H 2.673785 13.254275 11.195602 8.607786 8.223793 41 H 4.593419 10.782262 8.884602 6.286222 6.423897 42 H 11.050820 5.198769 2.576540 4.790043 6.250703 43 H 11.275513 4.796829 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882806 10.717896 8.887738 43 H 3.195253 6.906438 8.553798 10.580856 9.396898 41 42 43 41 H 0.000000 42 H 6.536472 0.000000 43 H 7.011929 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811453232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000043 -0.000027 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3271 1784. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 0.000000245 -0.000000550 2 9 0.000000460 0.000001864 -0.000000551 3 9 0.000001427 -0.000000016 0.000000662 4 8 -0.000000406 0.000000048 -0.000000180 5 1 -0.000000381 0.000000083 -0.000000251 6 7 0.000000891 -0.000000091 0.000000658 7 7 0.000000019 -0.000000240 0.000000044 8 7 0.000000527 -0.000000255 0.000000460 9 7 -0.000000124 -0.000000265 -0.000000174 10 7 -0.000000603 -0.000000711 -0.000000221 11 6 0.000000437 0.000000170 0.000000036 12 6 0.000000868 -0.000000323 0.000000370 13 6 0.000000208 -0.000000646 0.000000446 14 6 0.000000034 -0.000000147 0.000000183 15 6 0.000000282 0.000000156 0.000000139 16 6 0.000000427 0.000000891 -0.000000158 17 6 0.000001029 0.000001317 -0.000000066 18 6 0.000001204 0.000001275 0.000000083 19 6 0.000001427 0.000000978 0.000000383 20 6 0.000001131 0.000000104 0.000000532 21 6 0.000000061 -0.000000222 0.000000122 22 6 -0.000000282 -0.000000149 -0.000000196 23 6 -0.000001198 -0.000000039 -0.000000639 24 6 -0.000000759 -0.000000148 -0.000000190 25 6 -0.000000738 -0.000000240 -0.000000242 26 6 -0.000001171 -0.000000168 -0.000000488 27 6 -0.000001130 -0.000000245 -0.000000453 28 6 -0.000000675 -0.000000461 -0.000000191 29 6 -0.000000270 -0.000000556 0.000000107 30 6 -0.000000286 -0.000000406 0.000000051 31 6 -0.000000750 -0.000000466 0.000000060 32 1 0.000000240 0.000000361 -0.000000010 33 1 0.000001222 -0.000000647 0.000000876 34 1 -0.000000071 0.000001066 -0.000000449 35 1 0.000001509 0.000001558 0.000000078 36 1 0.000000336 -0.000000564 0.000000399 37 1 -0.000001576 0.000000123 -0.000000794 38 1 -0.000001529 -0.000000036 -0.000000760 39 1 -0.000001487 -0.000000192 -0.000000659 40 1 0.000000105 -0.000000681 0.000000341 41 1 0.000000074 -0.000000501 0.000000232 42 1 0.000000601 -0.000000823 0.000000620 43 1 -0.000000102 -0.000001000 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000653 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 0.000000061 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 66 67 79 80 91 DE= -3.55D-11 DEPred=-5.21D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00167 0.00243 0.00263 0.00804 Eigenvalues --- 0.01188 0.01393 0.01512 0.01642 0.01808 Eigenvalues --- 0.01837 0.01885 0.01937 0.02020 0.02068 Eigenvalues --- 0.02121 0.02138 0.02170 0.02195 0.02217 Eigenvalues --- 0.02225 0.02234 0.02240 0.02314 0.02380 Eigenvalues --- 0.02443 0.02499 0.02581 0.02596 0.02818 Eigenvalues --- 0.02943 0.03480 0.03762 0.05202 0.05547 Eigenvalues --- 0.05645 0.05794 0.06492 0.06634 0.07152 Eigenvalues --- 0.07521 0.07999 0.09183 0.10487 0.12152 Eigenvalues --- 0.13074 0.14243 0.15214 0.15856 0.15905 Eigenvalues --- 0.15939 0.15968 0.16002 0.16014 0.16074 Eigenvalues --- 0.16382 0.17544 0.19296 0.19903 0.21236 Eigenvalues --- 0.21972 0.22343 0.22727 0.22831 0.23831 Eigenvalues --- 0.24054 0.24293 0.24403 0.24676 0.24968 Eigenvalues --- 0.25205 0.25728 0.26048 0.26562 0.27788 Eigenvalues --- 0.29213 0.29674 0.30861 0.31326 0.32228 Eigenvalues --- 0.33025 0.33996 0.34417 0.34962 0.34989 Eigenvalues --- 0.35143 0.35354 0.35374 0.35435 0.35473 Eigenvalues --- 0.35488 0.35514 0.35645 0.35831 0.35919 Eigenvalues --- 0.36023 0.36108 0.36925 0.39736 0.42333 Eigenvalues --- 0.42710 0.42772 0.43969 0.46001 0.46457 Eigenvalues --- 0.46781 0.47764 0.48217 0.48752 0.49350 Eigenvalues --- 0.50173 0.50923 0.52062 0.52641 0.53662 Eigenvalues --- 0.54384 0.56098 0.56915 0.59521 0.60512 Eigenvalues --- 0.64853 0.66971 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.20765304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06852 0.93148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 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D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00002 0.00002 -0.00000 -0.08939 D76 3.02496 -0.00000 -0.00002 0.00002 -0.00001 3.02496 D77 1.25000 0.00000 -0.00002 0.00002 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00002 0.00002 -0.00000 -1.91884 D79 -2.68621 0.00000 -0.00002 0.00002 -0.00000 -2.68622 D80 0.42814 -0.00000 -0.00002 0.00001 -0.00000 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00003 0.00000 0.00003 3.13887 D86 -0.00277 0.00000 0.00003 0.00000 0.00003 -0.00274 D87 -0.00360 0.00000 0.00003 0.00000 0.00003 -0.00357 D88 3.13798 0.00000 0.00003 0.00000 0.00003 3.13801 D89 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.386359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736361 5.274841 7.320904 2 9 0 -1.123057 7.876805 3.772094 3 9 0 3.835512 9.718893 3.966034 4 8 0 3.139503 5.676846 4.877744 5 1 0 3.375749 5.429608 3.957692 6 7 0 5.315267 7.409266 0.968798 7 7 0 4.492618 6.003537 2.517645 8 7 0 4.995976 7.113671 3.109391 9 7 0 2.017738 7.547261 8.472104 10 7 0 -0.450931 9.375537 15.436323 11 6 0 4.704432 6.230969 1.235755 12 6 0 5.476669 7.937739 2.169086 13 6 0 4.934621 7.259119 4.554455 14 6 0 3.531348 6.986397 5.059809 15 6 0 2.381316 8.044129 4.921549 16 6 0 1.045415 7.519574 4.568099 17 6 0 0.091972 8.346698 4.105564 18 6 0 0.284465 9.777076 4.191855 19 6 0 1.559830 10.217626 4.181921 20 6 0 2.589997 9.395363 4.385754 21 6 0 3.041190 7.614140 6.291958 22 6 0 2.292238 6.927071 7.364073 23 6 0 1.092767 5.481154 8.897036 24 6 0 1.334482 6.743303 9.357972 25 6 0 0.942929 7.293600 10.668791 26 6 0 0.244993 6.523178 11.605704 27 6 0 -0.115615 7.053170 12.831510 28 6 0 0.219799 8.374858 13.142186 29 6 0 0.916680 9.154822 12.215383 30 6 0 1.272154 8.614036 10.991702 31 6 0 -0.151405 8.928550 14.411436 32 1 0 4.408232 5.522831 0.475171 33 1 0 5.924562 8.892982 2.399449 34 1 0 0.838223 6.466240 4.697947 35 1 0 -0.579181 10.397477 4.425217 36 1 0 3.648567 8.419270 6.691399 37 1 0 0.584065 4.666027 9.389164 38 1 0 -0.022956 5.497307 11.381938 39 1 0 -0.656086 6.448227 13.550098 40 1 0 1.176464 10.179095 12.456434 41 1 0 1.811913 9.211824 10.268414 42 1 0 5.280236 8.255154 4.811208 43 1 0 5.595948 6.520726 5.014234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247907 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845953 4.922570 4.201642 0.000000 5 H 3.744695 5.124692 4.313863 0.981547 0.000000 6 N 7.596946 7.037690 4.062939 4.797404 4.076060 7 N 5.585629 6.051329 4.041471 2.740021 1.910635 8 N 5.634113 6.201944 2.977867 2.939053 2.486126 9 N 2.562875 5.662445 5.322120 4.204312 5.168033 10 N 9.352004 11.779311 12.249858 11.749686 12.726853 11 C 6.837592 6.565167 4.513874 4.002516 3.133132 12 C 6.900881 6.791887 3.015780 4.232117 3.728767 13 C 4.671131 6.139144 2.757675 2.414654 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958654 16 C 3.618587 2.337415 3.603349 2.806552 3.189202 17 C 4.741173 1.344730 3.989546 4.124539 4.394823 18 C 5.671778 2.401738 3.558695 5.043171 5.339601 19 C 5.857943 3.584032 2.339673 4.857800 5.125715 20 C 5.130546 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046637 4.660755 2.909081 3.875541 23 C 1.714927 6.075693 7.056619 4.514658 5.441671 24 C 2.543135 6.206960 6.646976 4.946502 5.920776 25 C 3.989144 7.223078 7.692596 6.401176 7.377799 26 C 4.705533 8.066555 9.026017 7.372918 8.336043 27 C 6.079395 9.152394 10.065493 8.703589 9.673170 28 C 6.767377 9.478920 9.953973 9.170875 10.148371 29 C 6.299370 8.779691 8.768667 8.418920 9.386889 30 C 4.984022 7.642204 7.559863 7.035237 8.002686 31 C 8.196883 10.735263 11.208326 10.596931 11.574289 32 H 7.352853 6.856096 5.488267 4.584326 3.633547 33 H 7.406260 7.251600 2.738694 4.923620 4.573787 34 H 3.017612 2.587183 4.483211 2.439541 2.839299 35 H 6.323617 2.660105 4.490082 6.026421 6.367085 36 H 3.733664 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691400 8.094053 5.282511 6.154465 38 H 4.431330 8.048723 9.365105 7.234495 8.165488 39 H 6.775212 9.892838 11.078176 9.497960 10.455023 40 H 7.123122 9.273947 8.908941 9.031075 9.981137 41 H 4.918675 7.252482 6.638679 6.581633 7.521698 42 H 5.266867 6.498081 2.223528 3.351841 3.512730 43 H 4.665766 6.966125 3.798175 2.600940 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149520 0.000000 10 N 15.697915 14.237320 13.665214 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433197 1.453661 4.892771 12.324708 14 C 4.483030 2.890096 2.442431 3.774830 11.368314 15 C 4.963402 3.794782 3.314531 3.603541 10.970630 16 C 5.585586 4.287883 4.230782 4.023361 11.126632 17 C 6.164486 5.232358 5.153830 4.838837 11.390317 18 C 6.426787 5.895009 5.519401 5.128044 11.275641 19 C 5.684571 5.397185 4.753099 5.074071 11.463587 20 C 4.800757 4.314427 3.553021 4.521196 11.461356 21 C 5.792188 4.352715 3.768341 2.409349 9.945694 22 C 7.090188 5.402079 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045156 9.752326 3.743103 4.826375 27 C 13.051637 11.345191 10.984153 4.878498 3.505835 28 C 13.232064 11.694486 11.182997 5.072195 2.591197 29 C 12.201648 10.805742 10.184598 4.220037 3.506213 30 C 10.874596 9.433755 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195396 33 H 2.149284 3.226969 2.128905 7.345160 14.520325 34 H 5.902522 4.280469 4.497731 4.099283 11.199939 35 H 7.457932 6.976295 6.602814 5.589724 11.059171 36 H 6.045342 4.895754 4.043622 2.567278 9.705360 37 H 10.040527 8.017699 8.055524 3.346330 7.734263 38 H 11.856883 9.961042 9.810063 4.102910 5.626888 39 H 13.959576 12.182853 11.891046 5.843220 3.488420 40 H 12.520680 11.278816 10.552379 4.848626 3.489105 41 H 10.099780 8.806458 8.111234 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954510 12.124133 43 H 4.151366 2.778089 2.083262 5.080771 12.382836 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719056 4.143499 2.696361 1.568594 0.000000 16 C 5.114041 5.056296 3.897941 2.589579 1.478078 17 C 5.829828 5.736912 4.983531 3.819726 2.449178 18 C 6.391362 5.868027 5.300522 4.368464 2.816441 19 C 5.870421 4.958933 4.503416 3.885667 2.438437 20 C 4.940316 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503033 8.397543 6.064570 4.789232 4.902418 24 C 8.808488 8.382391 6.025018 4.833169 4.740238 25 C 10.210791 9.654776 7.302047 6.185059 5.971854 26 C 11.291936 10.882150 8.500254 7.339171 7.180188 27 C 12.584530 12.072423 9.698295 8.585111 8.353690 28 C 12.902375 12.175166 9.860199 8.844150 8.506492 29 C 11.976986 11.099679 8.855922 7.920908 7.521888 30 C 10.613107 9.796626 7.529117 6.552901 6.196918 31 C 14.298764 13.510442 11.216716 10.236579 9.861786 32 H 1.080594 3.137306 4.464565 4.891815 5.498692 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195161 5.484125 4.174891 2.766663 2.218302 35 H 7.446410 6.914749 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728342 5.882284 38 H 11.217463 11.003555 8.619516 7.404037 7.348703 39 H 13.432251 13.013714 10.622388 9.482047 9.285718 40 H 12.407171 11.372993 9.224493 8.393382 7.923650 41 H 9.941885 8.980692 6.798064 5.919336 5.502426 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663990 2.647630 22 C 3.118189 4.180238 4.713454 4.635759 3.879627 23 C 4.785092 5.671960 6.422385 6.699599 6.157467 24 C 4.860971 5.630497 6.082358 6.238045 5.773447 25 C 6.105736 6.701424 6.967921 7.142126 6.826916 26 C 7.152718 7.720151 8.096577 8.395850 8.116413 27 C 8.357601 8.823742 9.067710 9.361425 9.172622 28 C 8.656103 9.037569 9.059736 9.245421 9.128765 29 C 7.821225 8.191603 8.072415 8.128942 8.010052 30 C 6.520118 6.991651 6.968939 7.001955 6.781278 31 C 10.015432 10.325152 10.264005 10.451460 10.404205 32 H 5.661058 6.307463 6.994126 6.625292 5.796132 33 H 5.513199 6.101505 5.983731 4.897221 3.913709 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621232 6.458012 7.295519 7.673835 7.171087 38 H 7.187446 7.815232 8.373065 8.753677 8.424306 39 H 9.204303 9.662453 9.977102 10.338345 10.159126 40 H 8.325627 8.618052 8.322292 8.283479 8.230928 41 H 5.995400 6.456574 6.291039 6.174186 5.936731 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342091 9.051070 9.478483 10.911179 33 H 5.010079 6.458024 8.786664 8.608774 9.785535 34 H 2.951543 3.071604 4.320595 4.694557 6.028803 35 H 4.933434 5.378257 6.852942 6.430176 7.136742 36 H 1.084755 2.125742 4.475431 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207071 7.351741 43 H 3.058582 4.074477 6.036183 6.089146 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247122 13.642958 12.775558 11.401226 33 H 11.073780 12.194119 12.174529 11.022704 9.774943 34 H 6.933417 8.210307 8.679311 7.984138 6.664283 35 H 8.200540 9.058976 8.984147 8.029227 7.051726 36 H 6.271354 7.330502 7.305551 6.206339 4.917101 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632415 9.740904 9.748207 8.641286 7.375095 43 H 8.490006 9.696146 9.919898 8.982792 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069468 5.609530 6.086297 0.000000 35 H 10.102738 8.014944 6.976096 4.187844 0.000000 36 H 8.619636 6.899851 4.881126 3.960582 5.188713 37 H 6.628215 9.737435 9.759312 5.031191 7.670947 38 H 4.579060 11.772580 11.295516 6.808538 8.527428 39 H 2.673689 14.051953 13.176445 8.977408 9.943136 40 H 2.673785 13.254274 11.195600 8.607776 8.223772 41 H 4.593419 10.782261 8.884601 6.286207 6.423866 42 H 11.050817 5.198769 2.576540 4.790043 6.250704 43 H 11.275508 4.796828 3.545799 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334074 4.693355 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098350 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882795 10.717887 8.887743 43 H 3.195254 6.906438 8.553778 10.580839 9.396906 41 42 43 41 H 0.000000 42 H 6.536480 0.000000 43 H 7.011942 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809902680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000028 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2563 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 790. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000005 -0.000000492 2 9 0.000000719 0.000001931 -0.000000449 3 9 0.000001383 -0.000000112 0.000000654 4 8 -0.000000444 -0.000000053 -0.000000205 5 1 -0.000000401 0.000000125 -0.000000229 6 7 0.000000934 -0.000000018 0.000000374 7 7 0.000000090 0.000000056 0.000000081 8 7 0.000000393 -0.000000463 0.000000279 9 7 -0.000000350 -0.000000239 0.000000061 10 7 -0.000000688 -0.000000585 -0.000000036 11 6 0.000000330 0.000000007 0.000000255 12 6 0.000000892 -0.000000377 0.000000733 13 6 0.000000288 -0.000000656 0.000000310 14 6 0.000000160 -0.000000131 0.000000097 15 6 0.000000580 0.000000186 0.000000173 16 6 0.000000305 0.000000883 -0.000000227 17 6 0.000000564 0.000001420 -0.000000215 18 6 0.000001377 0.000001289 0.000000141 19 6 0.000001390 0.000000721 0.000000405 20 6 0.000001083 0.000000452 0.000000419 21 6 0.000000124 -0.000000193 0.000000071 22 6 -0.000000368 -0.000000123 -0.000000076 23 6 -0.000001142 0.000000073 -0.000000563 24 6 -0.000000700 -0.000000146 -0.000000377 25 6 -0.000000729 -0.000000274 -0.000000271 26 6 -0.000001199 -0.000000144 -0.000000546 27 6 -0.000001234 -0.000000224 -0.000000483 28 6 -0.000000690 -0.000000411 -0.000000156 29 6 -0.000000186 -0.000000565 0.000000134 30 6 -0.000000223 -0.000000459 0.000000073 31 6 -0.000000672 -0.000000637 -0.000000184 32 1 0.000000220 0.000000371 -0.000000062 33 1 0.000001260 -0.000000602 0.000000855 34 1 -0.000000084 0.000000897 -0.000000423 35 1 0.000001521 0.000001540 0.000000114 36 1 0.000000379 -0.000000526 0.000000419 37 1 -0.000001532 0.000000146 -0.000000831 38 1 -0.000001610 0.000000009 -0.000000782 39 1 -0.000001588 -0.000000163 -0.000000712 40 1 0.000000188 -0.000000710 0.000000369 41 1 0.000000163 -0.000000537 0.000000298 42 1 0.000000597 -0.000000804 0.000000641 43 1 -0.000000134 -0.000000959 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000079 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 66 67 79 80 92 DE= 2.68D-11 DEPred=-2.39D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00011 0.00072 0.00135 0.00185 0.00652 Eigenvalues --- 0.00999 0.01306 0.01493 0.01637 0.01751 Eigenvalues --- 0.01822 0.01887 0.01928 0.01958 0.02050 Eigenvalues --- 0.02116 0.02127 0.02168 0.02185 0.02205 Eigenvalues --- 0.02212 0.02230 0.02234 0.02326 0.02352 Eigenvalues --- 0.02400 0.02488 0.02571 0.02580 0.02751 Eigenvalues --- 0.02916 0.03354 0.03785 0.05338 0.05484 Eigenvalues --- 0.05637 0.05866 0.06487 0.06639 0.06957 Eigenvalues --- 0.07547 0.08403 0.09151 0.10501 0.12027 Eigenvalues --- 0.12691 0.14404 0.14855 0.15828 0.15901 Eigenvalues --- 0.15920 0.15954 0.16003 0.16016 0.16071 Eigenvalues --- 0.16433 0.17498 0.19198 0.19901 0.21232 Eigenvalues --- 0.21765 0.22148 0.22656 0.22823 0.23876 Eigenvalues --- 0.23982 0.24111 0.24323 0.24662 0.24961 Eigenvalues --- 0.25111 0.25780 0.25938 0.26588 0.27767 Eigenvalues --- 0.28982 0.29596 0.30498 0.31509 0.32323 Eigenvalues --- 0.32944 0.34204 0.34355 0.34923 0.35000 Eigenvalues --- 0.35219 0.35258 0.35365 0.35425 0.35472 Eigenvalues --- 0.35484 0.35519 0.35613 0.35829 0.35932 Eigenvalues --- 0.36024 0.36104 0.37668 0.39802 0.42212 Eigenvalues --- 0.42748 0.43095 0.43785 0.45992 0.46449 Eigenvalues --- 0.46767 0.47723 0.48188 0.48672 0.49004 Eigenvalues --- 0.50328 0.50968 0.51959 0.52900 0.54026 Eigenvalues --- 0.55033 0.56134 0.57186 0.59300 0.60709 Eigenvalues --- 0.64846 0.70279 1.18645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.95748076D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26386 0.73614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 -0.00000 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A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 -0.00000 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-2.52422 0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 0.00000 0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20423 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02329 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00001 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00001 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000057 0.000004 NO Predicted change in Energy=-1.217445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736270 5.274873 7.320874 2 9 0 -1.123052 7.876757 3.771984 3 9 0 3.835488 9.718908 3.966038 4 8 0 3.139500 5.676856 4.877751 5 1 0 3.375770 5.429610 3.957708 6 7 0 5.315309 7.409261 0.968831 7 7 0 4.492672 6.003527 2.517680 8 7 0 4.995994 7.113680 3.109422 9 7 0 2.017710 7.547271 8.472103 10 7 0 -0.450803 9.375501 15.436387 11 6 0 4.704501 6.230952 1.235792 12 6 0 5.476680 7.937751 2.169116 13 6 0 4.934609 7.259142 4.554484 14 6 0 3.531329 6.986411 5.059814 15 6 0 2.381289 8.044132 4.921531 16 6 0 1.045402 7.519560 4.568050 17 6 0 0.091962 8.346669 4.105484 18 6 0 0.284434 9.777049 4.191771 19 6 0 1.559794 10.217613 4.181866 20 6 0 2.589967 9.395366 4.385731 21 6 0 3.041144 7.614158 6.291950 22 6 0 2.292188 6.927089 7.364062 23 6 0 1.092690 5.481182 8.897013 24 6 0 1.334442 6.743318 9.357965 25 6 0 0.942919 7.293605 10.668797 26 6 0 0.244971 6.523189 11.605706 27 6 0 -0.115604 7.053171 12.831526 28 6 0 0.219858 8.374842 13.142222 29 6 0 0.916751 9.154800 12.215423 30 6 0 1.272191 8.614025 10.991727 31 6 0 -0.151308 8.928523 14.411489 32 1 0 4.408332 5.522798 0.475210 33 1 0 5.924545 8.893008 2.399476 34 1 0 0.838220 6.466224 4.697897 35 1 0 -0.579224 10.397443 4.425110 36 1 0 3.648509 8.419295 6.691396 37 1 0 0.583973 4.666061 9.389133 38 1 0 -0.023014 5.497331 11.381924 39 1 0 -0.656084 6.448232 13.550111 40 1 0 1.176572 10.179060 12.456490 41 1 0 1.811960 9.211808 10.268442 42 1 0 5.280208 8.255184 4.811232 43 1 0 5.595936 6.520761 5.014282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247870 0.000000 3 F 5.950722 5.293232 0.000000 4 O 2.845961 4.922564 4.201644 0.000000 5 H 3.744702 5.124688 4.313872 0.981547 0.000000 6 N 7.596946 7.037665 4.062953 4.797399 4.076054 7 N 5.585639 6.051333 4.041495 2.740023 1.910636 8 N 5.634123 6.201936 2.977881 2.939051 2.486123 9 N 2.562875 5.662514 5.322119 4.204311 5.168034 10 N 9.352005 11.779493 12.249863 11.749683 12.726854 11 C 6.837595 6.565160 4.513897 4.002514 3.133130 12 C 6.900883 6.791861 3.015784 4.232111 3.728761 13 C 4.671146 6.139138 2.757677 2.414653 2.476552 14 C 3.356187 4.910651 2.958952 1.378990 1.913757 15 C 3.720443 3.691866 2.415064 2.486122 2.958662 16 C 3.618557 2.337414 3.603350 2.806549 3.189205 17 C 4.741140 1.344730 3.989546 4.124535 4.394823 18 C 5.671746 2.401739 3.558696 5.043169 5.339605 19 C 5.857917 3.584030 2.339673 4.857798 5.125719 20 C 5.130529 4.058247 1.353567 3.790962 4.065454 21 C 2.869431 4.874395 3.235865 2.400578 3.214485 22 C 1.743768 5.046658 4.660751 2.909083 3.875544 23 C 1.714927 6.075707 7.056613 4.514664 5.441677 24 C 2.543135 6.207024 6.646973 4.946504 5.920780 25 C 3.989145 7.223180 7.692596 6.401177 7.377802 26 C 4.705534 8.066649 9.026016 7.372920 8.336048 27 C 6.079397 9.152515 10.065494 8.703590 9.673174 28 C 6.767378 9.479074 9.953977 9.170873 10.148373 29 C 6.299370 8.779855 8.768672 8.418916 9.386889 30 C 4.984021 7.642345 7.559866 7.035234 8.002686 31 C 8.196885 10.735434 11.208332 10.596929 11.574291 32 H 7.352856 6.856096 5.488294 4.584325 3.633546 33 H 7.406261 7.251564 2.738683 4.923612 4.573780 34 H 3.017585 2.587181 4.483212 2.439537 2.839298 35 H 6.323581 2.660109 4.490082 6.026419 6.367088 36 H 3.733670 5.620063 3.025150 3.327067 4.060253 37 H 2.444614 6.691403 8.094046 5.282518 6.154472 38 H 4.431332 8.048785 9.365102 7.234500 8.165495 39 H 6.775214 9.892952 11.078177 9.497963 10.455029 40 H 7.123122 9.274131 8.908948 9.031069 9.981135 41 H 4.918673 7.252629 6.638684 6.581626 7.521695 42 H 5.266882 6.498076 2.223524 3.351841 3.512728 43 H 4.665792 6.966120 3.798176 2.600941 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630515 6.149514 0.000000 10 N 15.697909 14.237315 13.665193 7.611651 0.000000 11 C 1.353798 1.319027 2.091571 7.830437 15.431211 12 C 1.321373 2.197951 1.339525 7.200319 14.602146 13 C 3.608930 2.433197 1.453661 4.892755 12.324669 14 C 4.483027 2.890101 2.442431 3.774828 11.368307 15 C 4.963403 3.794800 3.314538 3.603557 10.970665 16 C 5.585575 4.287895 4.230781 4.023404 11.126720 17 C 6.164470 5.232369 5.153827 4.838895 11.390454 18 C 6.426777 5.895025 5.519403 5.128100 11.275780 19 C 5.684569 5.397203 4.753105 5.074106 11.463678 20 C 4.800761 4.314449 3.553030 4.521213 11.461400 21 C 5.792185 4.352721 3.768342 2.409348 9.945690 22 C 7.090186 5.402084 5.044536 1.299122 8.870240 23 C 9.187169 7.247663 7.169173 2.303244 7.766048 24 C 9.309585 7.570417 7.251788 1.377660 6.860226 25 C 10.640513 8.983638 8.579274 2.458656 5.385784 26 C 11.816792 10.045160 9.752320 3.743102 4.826376 27 C 13.051634 11.345192 10.984143 4.878497 3.505835 28 C 13.232060 11.694484 11.182982 5.072194 2.591196 29 C 12.201642 10.805737 10.184579 4.220036 3.506212 30 C 10.874590 9.433752 8.845817 2.835890 4.827376 31 C 14.590994 13.099040 12.550900 6.472156 1.157542 32 H 2.150585 2.099976 3.132942 8.588589 16.195411 33 H 2.149283 3.226969 2.128905 7.345145 14.520293 34 H 5.902507 4.280474 4.497726 4.099328 11.200028 35 H 7.457923 6.976311 6.602816 5.589786 11.059344 36 H 6.045340 4.895758 4.043623 2.567265 9.705337 37 H 10.040527 8.017706 8.055529 3.346329 7.734266 38 H 11.856884 9.961048 9.810062 4.102910 5.626889 39 H 13.959574 12.182856 11.891038 5.843220 3.488421 40 H 12.520672 11.278809 10.552356 4.848625 3.489104 41 H 10.099773 8.806452 8.111214 2.457611 5.643983 42 H 3.934573 3.309162 2.068808 4.954494 12.124088 43 H 4.151369 2.778083 2.083261 5.080742 12.382765 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070650 3.611865 1.516224 0.000000 15 C 4.719069 4.143495 2.696363 1.568595 0.000000 16 C 5.114045 5.056282 3.897939 2.589578 1.478079 17 C 5.829829 5.736891 4.983527 3.819724 2.449179 18 C 6.391370 5.868012 5.300523 4.368465 2.816443 19 C 5.870434 4.958923 4.503417 3.885667 2.438437 20 C 4.940333 3.920603 3.176362 2.672754 1.468489 21 C 5.499523 4.799407 2.594231 1.467143 1.580613 22 C 6.622655 6.176559 3.871224 2.616974 2.687319 23 C 8.503037 8.397541 6.064573 4.789236 4.902414 24 C 8.808492 8.382384 6.025007 4.833168 4.740249 25 C 10.210794 9.654765 7.302027 6.185057 5.971873 26 C 11.291941 10.882141 8.500239 7.339171 7.180203 27 C 12.584535 12.072411 9.698273 8.585109 8.353712 28 C 12.902378 12.175150 9.860168 8.844145 8.506522 29 C 11.976988 11.099659 8.855885 7.920901 7.521923 30 C 10.613108 9.796609 7.529085 6.552895 6.196948 31 C 14.298768 13.510424 11.216681 10.236574 9.861820 32 H 1.080594 3.137306 4.464564 4.891819 5.498709 33 H 3.151065 1.079891 2.879852 4.054625 4.431254 34 H 5.195157 5.484107 4.174888 2.766662 2.218303 35 H 7.446418 6.914734 6.345708 5.379092 3.814333 36 H 5.972234 4.901541 2.750709 2.174615 2.208850 37 H 9.268474 9.315105 7.001853 5.728346 5.882277 38 H 11.217469 11.003550 8.619510 7.404040 7.348711 39 H 13.432257 13.013704 10.622369 9.482047 9.285738 40 H 12.407172 11.372970 9.224449 8.393373 7.923690 41 H 9.941885 8.980672 6.798026 5.919327 5.502460 42 H 4.148823 2.668359 1.085107 2.174892 2.908684 43 H 3.893024 3.180732 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773666 2.379243 1.349347 0.000000 20 C 2.436712 2.723662 2.344949 1.333757 0.000000 21 C 2.638895 3.743646 4.085132 3.663991 2.647628 22 C 3.118201 4.180255 4.713468 4.635765 3.879629 23 C 4.785096 5.671968 6.422387 6.699595 6.157462 24 C 4.861006 5.630546 6.082401 6.238070 5.773458 25 C 6.105790 6.701503 6.967996 7.142173 6.826938 26 C 7.152765 7.720221 8.096641 8.395887 8.116430 27 C 8.357661 8.823833 9.067796 9.361478 9.172647 28 C 8.656180 9.037687 9.059853 9.245497 9.128801 29 C 7.821309 8.191731 8.072547 8.129029 8.010094 30 C 6.520193 6.991764 6.969053 7.002030 6.781314 31 C 10.015517 10.325283 10.264137 10.451546 10.404247 32 H 5.661068 6.307471 6.994141 6.625311 5.796155 33 H 5.513176 6.101474 5.983703 4.897197 3.913692 34 H 1.081342 2.108062 3.394761 3.854851 3.427235 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477684 4.397868 4.405522 3.727522 2.718330 37 H 5.621230 6.458011 7.295513 7.673825 7.171079 38 H 7.187476 7.815275 8.373101 8.753696 8.424314 39 H 9.204358 9.662536 9.977180 10.338392 10.159149 40 H 8.325721 8.618198 8.322446 8.283583 8.230979 41 H 5.995480 6.456695 6.291166 6.174273 5.936774 42 H 4.305097 5.236827 5.259046 4.253082 2.952705 43 H 4.680179 5.869718 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864369 3.588333 2.539002 1.474580 0.000000 26 C 6.102852 4.727132 3.023479 2.507537 1.399454 27 C 7.283256 5.975494 4.405850 3.776806 2.419851 28 C 7.447450 6.306954 5.211229 4.269047 2.794588 29 C 6.478746 5.512733 4.953612 3.762283 2.420079 30 C 5.120238 4.128693 3.772897 2.484471 1.398646 31 C 8.823050 7.722864 6.621264 5.702690 4.228242 32 H 6.330676 7.342097 9.051076 9.478492 10.911190 33 H 5.010071 6.458016 8.786658 8.608762 9.785517 34 H 2.951548 3.071620 4.320606 4.694598 6.028861 35 H 4.933440 5.378271 6.852943 6.430226 7.136831 36 H 1.084755 2.125739 4.475430 3.908248 4.940356 37 H 4.931685 3.482982 1.079536 2.208885 2.944550 38 H 6.306969 4.852586 2.723938 2.737075 2.160597 39 H 8.228595 6.869411 5.064061 4.650092 3.401975 40 H 6.932308 6.144325 5.894656 4.629265 3.402394 41 H 4.458236 3.726390 4.039274 2.674029 2.143599 42 H 2.759864 4.148378 6.474875 6.207060 7.351719 43 H 3.058580 4.074471 6.036186 6.089125 7.363517 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421195 1.397480 0.000000 30 C 2.409096 2.783361 2.406084 1.384271 0.000000 31 C 3.716865 2.452448 1.433654 2.452480 3.717530 32 H 11.925699 13.247135 13.642971 12.775570 11.401237 33 H 11.073765 12.194100 12.174503 11.022674 9.774917 34 H 6.933470 8.210372 8.679390 7.984222 6.664359 35 H 8.200616 9.059080 8.984291 8.029389 7.051864 36 H 6.271342 7.330488 7.305531 6.206315 4.917078 37 H 2.911536 4.247090 5.288981 5.314832 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867069 40 H 3.867441 3.403168 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632398 9.740880 9.748172 8.641245 7.375059 43 H 8.489976 9.696105 9.919840 8.982726 7.668531 31 32 33 34 35 31 C 0.000000 32 H 15.053543 0.000000 33 H 13.461267 4.166536 0.000000 34 H 10.069555 5.609531 6.086273 0.000000 35 H 10.102901 8.014960 6.976068 4.187844 0.000000 36 H 8.619615 6.899855 4.881118 3.960587 5.188723 37 H 6.628218 9.737441 9.759308 5.031196 7.670939 38 H 4.579061 11.772591 11.295506 6.808575 8.527470 39 H 2.673688 14.051967 13.176428 8.977469 9.943230 40 H 2.673786 13.254287 11.195566 8.607868 8.223964 41 H 4.593420 10.782270 8.884572 6.286284 6.424020 42 H 11.050778 5.198768 2.576539 4.790040 6.250704 43 H 11.275443 4.796823 3.545808 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634683 2.242913 0.000000 39 H 8.334062 4.693358 2.450719 0.000000 40 H 6.514872 6.336640 4.950988 4.298105 0.000000 41 H 4.098323 4.790089 4.290024 4.949539 2.475247 42 H 2.494873 7.476203 8.882788 10.717865 8.887693 43 H 3.195248 6.906446 8.553764 10.580802 9.396828 41 42 43 41 H 0.000000 42 H 6.536438 0.000000 43 H 7.011876 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203028 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4792130668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000043 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1155 226. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000156 -0.000000404 2 9 0.000000737 0.000002032 -0.000000467 3 9 0.000001284 -0.000000078 0.000000709 4 8 -0.000000466 -0.000000137 -0.000000272 5 1 -0.000000439 0.000000209 -0.000000095 6 7 0.000000885 -0.000000186 0.000000587 7 7 0.000000298 0.000000128 -0.000000137 8 7 0.000000085 -0.000000197 0.000000425 9 7 -0.000000368 -0.000000063 -0.000000076 10 7 -0.000001296 0.000000224 0.000001944 11 6 0.000000198 -0.000000099 -0.000000139 12 6 0.000001087 -0.000000351 0.000000640 13 6 0.000000799 -0.000000574 0.000000477 14 6 -0.000000212 -0.000000329 0.000000345 15 6 0.000000853 0.000000560 -0.000000644 16 6 0.000000522 0.000000892 -0.000000110 17 6 0.000000349 0.000001356 -0.000000159 18 6 0.000001323 0.000001051 0.000000252 19 6 0.000001962 0.000001062 0.000000434 20 6 0.000000651 -0.000000147 0.000000400 21 6 0.000000284 -0.000000187 0.000000385 22 6 -0.000000136 -0.000000071 -0.000000196 23 6 -0.000001190 -0.000000229 -0.000000374 24 6 -0.000000737 -0.000000311 -0.000000413 25 6 -0.000000731 -0.000000420 -0.000000251 26 6 -0.000001309 -0.000000367 -0.000000326 27 6 -0.000001179 -0.000000396 -0.000000461 28 6 -0.000000684 -0.000000395 -0.000000146 29 6 -0.000000230 -0.000000500 0.000000051 30 6 -0.000000175 -0.000000015 0.000000256 31 6 -0.000000001 -0.000001488 -0.000002454 32 1 0.000000165 0.000000368 -0.000000003 33 1 0.000001217 -0.000000638 0.000000921 34 1 -0.000000078 0.000000976 -0.000000402 35 1 0.000001393 0.000001576 0.000000054 36 1 0.000000259 -0.000000570 0.000000367 37 1 -0.000001529 0.000000200 -0.000000833 38 1 -0.000001554 0.000000083 -0.000000726 39 1 -0.000001525 -0.000000215 -0.000000764 40 1 0.000000131 -0.000000684 0.000000271 41 1 0.000000049 -0.000000537 0.000000352 42 1 0.000000592 -0.000000876 0.000000642 43 1 -0.000000281 -0.000000815 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002278 RMS 0.000000190 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 67 79 80 93 DE= -1.36D-12 DEPred=-1.22D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00041 0.00140 0.00288 0.00724 Eigenvalues --- 0.01154 0.01305 0.01491 0.01616 0.01716 Eigenvalues --- 0.01829 0.01873 0.01942 0.01956 0.02053 Eigenvalues --- 0.02116 0.02128 0.02169 0.02187 0.02199 Eigenvalues --- 0.02213 0.02223 0.02234 0.02331 0.02383 Eigenvalues --- 0.02412 0.02484 0.02569 0.02579 0.02721 Eigenvalues --- 0.02924 0.03199 0.03690 0.05075 0.05465 Eigenvalues --- 0.05648 0.05784 0.06481 0.06647 0.07046 Eigenvalues --- 0.07518 0.08288 0.09096 0.10347 0.12086 Eigenvalues --- 0.13096 0.14065 0.14976 0.15826 0.15878 Eigenvalues --- 0.15947 0.15993 0.16005 0.16016 0.16096 Eigenvalues --- 0.16313 0.17404 0.19336 0.19864 0.21196 Eigenvalues --- 0.21920 0.22267 0.22594 0.22845 0.23817 Eigenvalues --- 0.24022 0.24229 0.24396 0.24704 0.24973 Eigenvalues --- 0.25185 0.25602 0.25935 0.26998 0.27694 Eigenvalues --- 0.29010 0.29739 0.30711 0.31575 0.32144 Eigenvalues --- 0.32989 0.33854 0.34475 0.34952 0.35007 Eigenvalues --- 0.35131 0.35346 0.35387 0.35422 0.35477 Eigenvalues --- 0.35485 0.35511 0.35649 0.35804 0.35875 Eigenvalues --- 0.36024 0.36102 0.36691 0.39853 0.41204 Eigenvalues --- 0.42322 0.42751 0.43678 0.46000 0.46517 Eigenvalues --- 0.46561 0.47622 0.48295 0.48489 0.49274 Eigenvalues --- 0.50675 0.50936 0.51862 0.52585 0.53555 Eigenvalues --- 0.54563 0.55932 0.57058 0.59264 0.60246 Eigenvalues --- 0.64834 0.66126 1.30757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.26532765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.30472 0.22351 0.47177 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 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0.00000 0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00001 2.86129 D38 1.55268 0.00000 0.00000 0.00000 0.00001 1.55269 D39 -0.03783 0.00000 0.00001 0.00000 0.00001 -0.03782 D40 -2.56360 -0.00000 0.00000 -0.00000 0.00000 -2.56360 D41 2.44998 0.00000 0.00001 -0.00000 0.00001 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10078 0.00000 -0.00001 0.00000 -0.00001 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36219 -0.00000 -0.00001 -0.00000 -0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85102 -0.00000 -0.00001 -0.00000 -0.00001 -2.85103 D48 0.30503 -0.00000 -0.00000 0.00000 -0.00000 0.30502 D49 -0.25557 0.00000 -0.00000 0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32411 -0.00000 -0.00001 -0.00000 -0.00001 2.32410 D52 -0.80303 0.00000 -0.00000 0.00000 -0.00000 -0.80303 D53 0.02727 0.00000 0.00001 -0.00000 0.00001 0.02728 D54 3.04039 0.00000 0.00001 0.00000 0.00001 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 -0.00000 0.00001 1.18737 D58 -2.08270 0.00000 0.00001 0.00000 0.00001 -2.08269 D59 -0.21596 0.00000 0.00001 0.00000 0.00001 -0.21595 D60 -2.56737 0.00000 0.00001 0.00000 0.00001 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20423 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02329 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00001 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00001 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00001 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08945 0.00000 0.00004 0.00000 0.00004 -0.08940 D76 3.02491 0.00000 0.00004 0.00000 0.00004 3.02495 D77 1.24995 0.00000 0.00003 0.00000 0.00004 1.24999 D78 -1.91888 0.00000 0.00003 0.00000 0.00003 -1.91884 D79 -2.68626 0.00000 0.00003 0.00000 0.00003 -2.68623 D80 0.42810 0.00000 0.00003 0.00000 0.00003 0.42813 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00001 -0.00000 -0.00001 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13887 -0.00000 -0.00001 -0.00000 -0.00001 3.13886 D86 -0.00274 0.00000 -0.00001 0.00000 -0.00001 -0.00275 D87 -0.00357 0.00000 -0.00001 0.00000 -0.00001 -0.00359 D88 3.13800 0.00000 -0.00001 0.00000 -0.00001 3.13799 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.176983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736348 5.274847 7.320900 2 9 0 -1.123057 7.876786 3.772073 3 9 0 3.835504 9.718896 3.966035 4 8 0 3.139506 5.676847 4.877748 5 1 0 3.375754 5.429609 3.957697 6 7 0 5.315274 7.409268 0.968803 7 7 0 4.492626 6.003539 2.517651 8 7 0 4.995978 7.113676 3.109396 9 7 0 2.017733 7.547264 8.472104 10 7 0 -0.450907 9.375530 15.436335 11 6 0 4.704443 6.230969 1.235762 12 6 0 5.476671 7.937744 2.169091 13 6 0 4.934619 7.259126 4.554460 14 6 0 3.531345 6.986400 5.059811 15 6 0 2.381310 8.044128 4.921545 16 6 0 1.045413 7.519567 4.568090 17 6 0 0.091969 8.346686 4.105548 18 6 0 0.284456 9.777064 4.191836 19 6 0 1.559819 10.217620 4.181907 20 6 0 2.589988 9.395361 4.385748 21 6 0 3.041182 7.614145 6.291957 22 6 0 2.292231 6.927075 7.364072 23 6 0 1.092757 5.481159 8.897034 24 6 0 1.334476 6.743307 9.357972 25 6 0 0.942928 7.293602 10.668793 26 6 0 0.244976 6.523186 11.605699 27 6 0 -0.115627 7.053175 12.831507 28 6 0 0.219811 8.374856 13.142193 29 6 0 0.916707 9.154814 12.215397 30 6 0 1.272175 8.614030 10.991714 31 6 0 -0.151387 8.928545 14.411446 32 1 0 4.408248 5.522829 0.475178 33 1 0 5.924560 8.892989 2.399454 34 1 0 0.838224 6.466233 4.697940 35 1 0 -0.579194 10.397463 4.425190 36 1 0 3.648554 8.419278 6.691397 37 1 0 0.584055 4.666032 9.389162 38 1 0 -0.022992 5.497321 11.381924 39 1 0 -0.656110 6.448237 13.550089 40 1 0 1.176509 10.179080 12.456456 41 1 0 1.811946 9.211813 10.268431 42 1 0 5.280230 8.255163 4.811212 43 1 0 5.595948 6.520736 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247901 0.000000 3 F 5.950727 5.293233 0.000000 4 O 2.845953 4.922569 4.201642 0.000000 5 H 3.744695 5.124688 4.313864 0.981546 0.000000 6 N 7.596947 7.037684 4.062942 4.797405 4.076061 7 N 5.585630 6.051324 4.041473 2.740022 1.910636 8 N 5.634115 6.201940 2.977868 2.939053 2.486126 9 N 2.562875 5.662459 5.322118 4.204311 5.168032 10 N 9.352004 11.779348 12.249858 11.749685 12.726852 11 C 6.837592 6.565161 4.513876 4.002517 3.133133 12 C 6.900882 6.791883 3.015781 4.232117 3.728767 13 C 4.671134 6.139142 2.757674 2.414654 2.476554 14 C 3.356181 4.910653 2.958951 1.378990 1.913756 15 C 3.720457 3.691866 2.415063 2.486121 2.958653 16 C 3.618581 2.337415 3.603349 2.806552 3.189199 17 C 4.741167 1.344730 3.989546 4.124538 4.394820 18 C 5.671772 2.401738 3.558696 5.043170 5.339598 19 C 5.857939 3.584032 2.339673 4.857800 5.125713 20 C 5.130542 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874390 3.235868 2.400578 3.214484 22 C 1.743768 5.046642 4.660753 2.909081 3.875541 23 C 1.714927 6.075696 7.056616 4.514658 5.441671 24 C 2.543135 6.206973 6.646974 4.946501 5.920776 25 C 3.989144 7.223098 7.692595 6.401176 7.377799 26 C 4.705533 8.066563 9.026014 7.372918 8.336043 27 C 6.079395 9.152409 10.065491 8.703588 9.673169 28 C 6.767377 9.478951 9.953972 9.170873 10.148370 29 C 6.299370 8.779733 8.768668 8.418918 9.386888 30 C 4.984022 7.642243 7.559864 7.035236 8.002685 31 C 8.196883 10.735297 11.208326 10.596930 11.574288 32 H 7.352854 6.856089 5.488269 4.584327 3.633548 33 H 7.406261 7.251597 2.738696 4.923620 4.573788 34 H 3.017606 2.587183 4.483212 2.439541 2.839296 35 H 6.323612 2.660105 4.490082 6.026421 6.367082 36 H 3.733665 5.620055 3.025154 3.327068 4.060254 37 H 2.444614 6.691402 8.094051 5.282512 6.154465 38 H 4.431330 8.048716 9.365100 7.234495 8.165488 39 H 6.775212 9.892845 11.078172 9.497960 10.455023 40 H 7.123122 9.274000 8.908944 9.031073 9.981135 41 H 4.918674 7.252531 6.638683 6.581631 7.521697 42 H 5.266870 6.498081 2.223527 3.351841 3.512730 43 H 4.665771 6.966123 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149519 0.000000 10 N 15.697914 14.237319 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602163 13 C 3.608930 2.433198 1.453661 4.892768 12.324701 14 C 4.483030 2.890096 2.442431 3.774829 11.368313 15 C 4.963402 3.794781 3.314531 3.603545 10.970638 16 C 5.585583 4.287880 4.230780 4.023370 11.126649 17 C 6.164482 5.232354 5.153827 4.838848 11.390345 18 C 6.426782 5.895005 5.519398 5.128056 11.275671 19 C 5.684568 5.397183 4.753097 5.074079 11.463607 20 C 4.800757 4.314427 3.553020 4.521200 11.461366 21 C 5.792187 4.352715 3.768341 2.409349 9.945693 22 C 7.090188 5.402079 5.044536 1.299122 8.870241 23 C 9.187170 7.247656 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983637 8.579281 2.458656 5.385783 26 C 11.816793 10.045157 9.752326 3.743103 4.826375 27 C 13.051637 11.345191 10.984152 4.878498 3.505835 28 C 13.232064 11.694485 11.182994 5.072195 2.591197 29 C 12.201647 10.805740 10.184594 4.220037 3.506212 30 C 10.874596 9.433753 8.845829 2.835891 4.827376 31 C 14.590998 13.099041 12.550914 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149283 3.226969 2.128905 7.345159 14.520320 34 H 5.902521 4.280467 4.497730 4.099291 11.199955 35 H 7.457927 6.976291 6.602811 5.589739 11.059209 36 H 6.045342 4.895754 4.043622 2.567276 9.705356 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856884 9.961043 9.810065 4.102910 5.626888 39 H 13.959576 12.182854 11.891046 5.843220 3.488421 40 H 12.520679 11.278813 10.552373 4.848626 3.489105 41 H 10.099779 8.806455 8.111228 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954507 12.124125 43 H 4.151366 2.778089 2.083262 5.080767 12.382824 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719056 4.143499 2.696362 1.568594 0.000000 16 C 5.114039 5.056295 3.897940 2.589578 1.478078 17 C 5.829824 5.736908 4.983530 3.819726 2.449178 18 C 6.391357 5.868023 5.300521 4.368464 2.816441 19 C 5.870418 4.958930 4.503416 3.885667 2.438438 20 C 4.940315 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503034 8.397543 6.064571 4.789232 4.902417 24 C 8.808488 8.382390 6.025016 4.833168 4.740240 25 C 10.210791 9.654774 7.302044 6.185059 5.971858 26 C 11.291936 10.882149 8.500254 7.339171 7.180188 27 C 12.584530 12.072422 9.698293 8.585110 8.353692 28 C 12.902375 12.175164 9.860194 8.844149 8.506498 29 C 11.976986 11.099675 8.855913 7.920907 7.521899 30 C 10.613107 9.796623 7.529109 6.552900 6.196928 31 C 14.298764 13.510440 11.216710 10.236578 9.861793 32 H 1.080594 3.137306 4.464565 4.891816 5.498691 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195159 5.484124 4.174891 2.766663 2.218302 35 H 7.446405 6.914745 6.345707 5.379092 3.814333 36 H 5.972232 4.901544 2.750712 2.174615 2.208851 37 H 9.268471 9.315106 7.001848 5.728342 5.882283 38 H 11.217463 11.003556 8.619519 7.404038 7.348699 39 H 13.432252 13.013714 10.622388 9.482047 9.285718 40 H 12.407171 11.372988 9.224482 8.393380 7.923664 41 H 9.941885 8.980688 6.798053 5.919334 5.502440 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893027 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085128 3.663991 2.647629 22 C 3.118191 4.180242 4.713457 4.635762 3.879628 23 C 4.785092 5.671962 6.422386 6.699599 6.157466 24 C 4.860978 5.630506 6.082367 6.238051 5.773449 25 C 6.105746 6.701440 6.967937 7.142137 6.826921 26 C 7.152721 7.720157 8.096583 8.395852 8.116413 27 C 8.357607 8.823753 9.067721 9.361432 9.172624 28 C 8.656118 9.037593 9.059761 9.245438 9.128773 29 C 7.821247 8.191637 8.072452 8.128968 8.010065 30 C 6.520139 6.991683 6.968973 7.001979 6.781290 31 C 10.015449 10.325179 10.264033 10.451479 10.404214 32 H 5.661056 6.307457 6.994121 6.625289 5.796131 33 H 5.513198 6.101502 5.983728 4.897219 3.913709 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405514 3.727518 2.718330 37 H 5.621232 6.458013 7.295519 7.673835 7.171085 38 H 7.187440 7.815224 8.373057 8.753670 8.424301 39 H 9.204305 9.662457 9.977107 10.338347 10.159126 40 H 8.325654 8.618095 8.322339 8.283512 8.230946 41 H 5.995428 6.456616 6.291084 6.174219 5.936749 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342091 9.051071 9.478484 10.911181 33 H 5.010079 6.458024 8.786664 8.608773 9.785533 34 H 2.951544 3.071607 4.320596 4.694564 6.028813 35 H 4.933437 5.378261 6.852945 6.430189 7.136763 36 H 1.084755 2.125741 4.475431 3.908255 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474873 6.207069 7.351737 43 H 3.058583 4.074476 6.036185 6.089143 7.363549 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247123 13.642959 12.775559 11.401228 33 H 11.073779 12.194117 12.174525 11.022699 9.774939 34 H 6.933420 8.210313 8.679325 7.984159 6.664303 35 H 8.200548 9.058991 8.984179 8.029273 7.051768 36 H 6.271353 7.330501 7.305547 6.206334 4.917095 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632414 9.740902 9.748200 8.641276 7.375086 43 H 8.490006 9.696144 9.919889 8.982777 7.668576 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461291 4.166536 0.000000 34 H 10.069484 5.609527 6.086296 0.000000 35 H 10.102774 8.014938 6.976093 4.187844 0.000000 36 H 8.619632 6.899851 4.881125 3.960582 5.188715 37 H 6.628215 9.737436 9.759312 5.031191 7.670949 38 H 4.579060 11.772580 11.295516 6.808533 8.527420 39 H 2.673688 14.051953 13.176444 8.977410 9.943142 40 H 2.673785 13.254277 11.195594 8.607801 8.223832 41 H 4.593419 10.782263 8.884595 6.286232 6.423922 42 H 11.050810 5.198769 2.576540 4.790043 6.250705 43 H 11.275497 4.796828 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242911 0.000000 39 H 8.334074 4.693355 2.450718 0.000000 40 H 6.514892 6.336639 4.950988 4.298106 0.000000 41 H 4.098342 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882798 10.717886 8.887730 43 H 3.195255 6.906440 8.553784 10.580839 9.396886 41 42 43 41 H 0.000000 42 H 6.536467 0.000000 43 H 7.011923 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807383345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000048 -0.000024 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3036 2892. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001009 0.000000047 -0.000000511 2 9 0.000000673 0.000001932 -0.000000447 3 9 0.000001338 -0.000000087 0.000000657 4 8 -0.000000440 0.000000008 -0.000000219 5 1 -0.000000372 0.000000106 -0.000000220 6 7 0.000000902 -0.000000064 0.000000418 7 7 0.000000122 -0.000000006 0.000000061 8 7 0.000000397 -0.000000412 0.000000377 9 7 -0.000000274 -0.000000239 0.000000060 10 7 -0.000000671 -0.000000634 -0.000000070 11 6 0.000000335 0.000000048 0.000000169 12 6 0.000000901 -0.000000375 0.000000671 13 6 0.000000289 -0.000000611 0.000000345 14 6 0.000000084 -0.000000203 0.000000066 15 6 0.000000576 0.000000282 0.000000196 16 6 0.000000330 0.000000872 -0.000000203 17 6 0.000000637 0.000001371 -0.000000263 18 6 0.000001314 0.000001343 0.000000115 19 6 0.000001434 0.000000683 0.000000438 20 6 0.000001125 0.000000394 0.000000422 21 6 0.000000134 -0.000000167 0.000000105 22 6 -0.000000366 -0.000000145 -0.000000099 23 6 -0.000001147 0.000000060 -0.000000569 24 6 -0.000000729 -0.000000162 -0.000000345 25 6 -0.000000723 -0.000000269 -0.000000272 26 6 -0.000001177 -0.000000160 -0.000000523 27 6 -0.000001169 -0.000000242 -0.000000465 28 6 -0.000000713 -0.000000433 -0.000000125 29 6 -0.000000245 -0.000000548 0.000000119 30 6 -0.000000251 -0.000000441 0.000000058 31 6 -0.000000666 -0.000000565 -0.000000164 32 1 0.000000229 0.000000360 -0.000000053 33 1 0.000001245 -0.000000588 0.000000862 34 1 -0.000000086 0.000000915 -0.000000432 35 1 0.000001518 0.000001543 0.000000115 36 1 0.000000380 -0.000000549 0.000000418 37 1 -0.000001547 0.000000152 -0.000000830 38 1 -0.000001553 -0.000000009 -0.000000763 39 1 -0.000001521 -0.000000185 -0.000000685 40 1 0.000000132 -0.000000694 0.000000343 41 1 0.000000097 -0.000000516 0.000000261 42 1 0.000000594 -0.000000837 0.000000635 43 1 -0.000000125 -0.000000976 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 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 66 67 79 80 94 DE= 5.00D-12 DEPred=-5.18D-11 R=-9.66D-02 Trust test=-9.66D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00017 0.00118 0.00179 0.00285 0.00802 Eigenvalues --- 0.01051 0.01280 0.01520 0.01626 0.01767 Eigenvalues --- 0.01837 0.01879 0.01948 0.02005 0.02087 Eigenvalues --- 0.02122 0.02137 0.02170 0.02196 0.02201 Eigenvalues --- 0.02218 0.02226 0.02234 0.02323 0.02376 Eigenvalues --- 0.02458 0.02491 0.02572 0.02592 0.02729 Eigenvalues --- 0.02924 0.03473 0.03873 0.05226 0.05514 Eigenvalues --- 0.05661 0.05811 0.06389 0.06650 0.06997 Eigenvalues --- 0.07513 0.08500 0.09140 0.10079 0.11816 Eigenvalues --- 0.12960 0.13914 0.15021 0.15824 0.15889 Eigenvalues --- 0.15936 0.15998 0.16005 0.16013 0.16078 Eigenvalues --- 0.16332 0.17438 0.19465 0.19873 0.20919 Eigenvalues --- 0.21902 0.22253 0.22640 0.22836 0.23813 Eigenvalues --- 0.24047 0.24097 0.24393 0.24459 0.24972 Eigenvalues --- 0.25182 0.25640 0.25839 0.26088 0.27781 Eigenvalues --- 0.29020 0.29662 0.30444 0.31290 0.32135 Eigenvalues --- 0.33007 0.34094 0.34439 0.34760 0.35009 Eigenvalues --- 0.35171 0.35340 0.35378 0.35425 0.35429 Eigenvalues --- 0.35479 0.35504 0.35620 0.35770 0.35857 Eigenvalues --- 0.36024 0.36111 0.36695 0.39813 0.42269 Eigenvalues --- 0.42747 0.43049 0.44131 0.46002 0.46412 Eigenvalues --- 0.46626 0.47803 0.48100 0.48648 0.48721 Eigenvalues --- 0.49381 0.51006 0.51710 0.52246 0.53315 Eigenvalues --- 0.54291 0.55904 0.56779 0.59510 0.60478 Eigenvalues --- 0.64827 0.66517 1.31587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.20241722D-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: 0.82927 0.17073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 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0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 -0.00000 0.00001 0.00001 1.18738 D58 -2.08269 0.00000 -0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 -0.00000 -0.00001 0.00002 0.00001 -0.08939 D76 3.02495 0.00000 -0.00001 0.00002 0.00001 3.02496 D77 1.24999 -0.00000 -0.00001 0.00002 0.00001 1.25000 D78 -1.91884 -0.00000 -0.00001 0.00001 0.00001 -1.91884 D79 -2.68623 -0.00000 -0.00001 0.00002 0.00001 -2.68622 D80 0.42813 -0.00000 -0.00001 0.00001 0.00001 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 0.00000 -0.00001 -0.00001 3.13885 D86 -0.00275 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D87 -0.00359 -0.00000 0.00000 -0.00001 -0.00001 -0.00360 D88 3.13799 -0.00000 0.00000 -0.00001 -0.00001 3.13798 D89 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.303317D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736367 5.274841 7.320906 2 9 0 -1.123061 7.876791 3.772097 3 9 0 3.835502 9.718894 3.966025 4 8 0 3.139508 5.676847 4.877747 5 1 0 3.375754 5.429609 3.957695 6 7 0 5.315269 7.409266 0.968797 7 7 0 4.492622 6.003539 2.517646 8 7 0 4.995977 7.113675 3.109390 9 7 0 2.017737 7.547264 8.472104 10 7 0 -0.450927 9.375535 15.436325 11 6 0 4.704437 6.230969 1.235756 12 6 0 5.476669 7.937742 2.169085 13 6 0 4.934621 7.259126 4.554455 14 6 0 3.531348 6.986400 5.059809 15 6 0 2.381314 8.044127 4.921547 16 6 0 1.045414 7.519568 4.568098 17 6 0 0.091967 8.346688 4.105565 18 6 0 0.284456 9.777067 4.191855 19 6 0 1.559819 10.217620 4.181919 20 6 0 2.589989 9.395361 4.385750 21 6 0 3.041189 7.614144 6.291957 22 6 0 2.292239 6.927073 7.364073 23 6 0 1.092773 5.481154 8.897039 24 6 0 1.334483 6.743305 9.357972 25 6 0 0.942930 7.293602 10.668791 26 6 0 0.244970 6.523188 11.605693 27 6 0 -0.115638 7.053178 12.831499 28 6 0 0.219801 8.374858 13.142186 29 6 0 0.916705 9.154814 12.215395 30 6 0 1.272178 8.614029 10.991713 31 6 0 -0.151402 8.928549 14.411437 32 1 0 4.408239 5.522828 0.475173 33 1 0 5.924560 8.892987 2.399446 34 1 0 0.838226 6.466233 4.697947 35 1 0 -0.579192 10.397466 4.425219 36 1 0 3.648563 8.419276 6.691397 37 1 0 0.584076 4.666026 9.389168 38 1 0 -0.023001 5.497324 11.381916 39 1 0 -0.656127 6.448242 13.550078 40 1 0 1.176508 10.179080 12.456455 41 1 0 1.811955 9.211811 10.268433 42 1 0 5.280232 8.255163 4.811205 43 1 0 5.595951 6.520736 5.014236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124693 4.313862 0.981547 0.000000 6 N 7.596946 7.037696 4.062938 4.797405 4.076061 7 N 5.585628 6.051331 4.041469 2.740022 1.910636 8 N 5.634113 6.201947 2.977867 2.939054 2.486126 9 N 2.562875 5.662443 5.322123 4.204311 5.168032 10 N 9.352003 11.779313 12.249863 11.749685 12.726852 11 C 6.837592 6.565172 4.513872 4.002517 3.133133 12 C 6.900881 6.791892 3.015780 4.232118 3.728767 13 C 4.671131 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958953 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958653 16 C 3.618586 2.337415 3.603348 2.806552 3.189201 17 C 4.741172 1.344730 3.989545 4.124539 4.394823 18 C 5.671776 2.401738 3.558695 5.043171 5.339601 19 C 5.857941 3.584031 2.339673 4.857800 5.125714 20 C 5.130545 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235872 2.400579 3.214484 22 C 1.743768 5.046636 4.660757 2.909081 3.875541 23 C 1.714927 6.075691 7.056621 4.514657 5.441670 24 C 2.543135 6.206957 6.646978 4.946501 5.920775 25 C 3.989144 7.223075 7.692600 6.401175 7.377798 26 C 4.705532 8.066534 9.026017 7.372917 8.336042 27 C 6.079395 9.152377 10.065494 8.703588 9.673169 28 C 6.767376 9.478920 9.953977 9.170874 10.148370 29 C 6.299369 8.779708 8.768675 8.418918 9.386888 30 C 4.984022 7.642222 7.559871 7.035236 8.002685 31 C 8.196883 10.735263 11.208331 10.596930 11.574288 32 H 7.352853 6.856102 5.488264 4.584327 3.633548 33 H 7.406261 7.251606 2.738696 4.923621 4.573788 34 H 3.017613 2.587183 4.483210 2.439541 2.839297 35 H 6.323614 2.660106 4.490082 6.026421 6.367085 36 H 3.733664 5.620053 3.025162 3.327068 4.060253 37 H 2.444614 6.691399 8.094055 5.282510 6.154464 38 H 4.431329 8.048686 9.365102 7.234494 8.165487 39 H 6.775211 9.892810 11.078175 9.497959 10.455022 40 H 7.123121 9.273975 8.908952 9.031074 9.981136 41 H 4.918674 7.252515 6.638691 6.581631 7.521697 42 H 5.266867 6.498082 2.223529 3.351841 3.512730 43 H 4.665766 6.966126 3.798176 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149521 0.000000 10 N 15.697917 14.237320 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892771 12.324707 14 C 4.483031 2.890096 2.442431 3.774830 11.368314 15 C 4.963404 3.794781 3.314531 3.603541 10.970632 16 C 5.585589 4.287883 4.230783 4.023361 11.126635 17 C 6.164492 5.232360 5.153833 4.838835 11.390319 18 C 6.426793 5.895011 5.519403 5.128041 11.275642 19 C 5.684576 5.397186 4.753101 5.074069 11.463588 20 C 4.800760 4.314427 3.553021 4.521197 11.461359 21 C 5.792189 4.352715 3.768341 2.409349 9.945694 22 C 7.090189 5.402079 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309588 7.570413 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579283 2.458656 5.385783 26 C 11.816794 10.045157 9.752328 3.743103 4.826375 27 C 13.051638 11.345191 10.984155 4.878497 3.505835 28 C 13.232066 11.694486 11.182997 5.072195 2.591197 29 C 12.201650 10.805741 10.184597 4.220037 3.506212 30 C 10.874598 9.433755 8.845832 2.835891 4.827376 31 C 14.591000 13.099042 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195398 33 H 2.149283 3.226969 2.128905 7.345162 14.520327 34 H 5.902524 4.280468 4.497731 4.099284 11.199942 35 H 7.457939 6.976297 6.602816 5.589720 11.059171 36 H 6.045343 4.895755 4.043622 2.567279 9.705360 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856884 9.961043 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891049 5.843220 3.488421 40 H 12.520683 11.278815 10.552377 4.848626 3.489105 41 H 10.099782 8.806457 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954510 12.124132 43 H 4.151366 2.778091 2.083262 5.080770 12.382833 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611872 1.516224 0.000000 15 C 4.719057 4.143501 2.696361 1.568593 0.000000 16 C 5.114043 5.056299 3.897941 2.589579 1.478079 17 C 5.829832 5.736916 4.983531 3.819726 2.449179 18 C 6.391366 5.868032 5.300523 4.368464 2.816441 19 C 5.870424 4.958937 4.503416 3.885667 2.438437 20 C 4.940317 3.920610 3.176360 2.672753 1.468488 21 C 5.499521 4.799413 2.594231 1.467143 1.580615 22 C 6.622653 6.176565 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064570 4.789232 4.902418 24 C 8.808488 8.382392 6.025018 4.833168 4.740238 25 C 10.210792 9.654777 7.302047 6.185059 5.971854 26 C 11.291936 10.882152 8.500258 7.339172 7.180183 27 C 12.584530 12.072425 9.698298 8.585111 8.353687 28 C 12.902376 12.175167 9.860199 8.844150 8.506493 29 C 11.976988 11.099679 8.855918 7.920908 7.521895 30 C 10.613108 9.796626 7.529113 6.552901 6.196925 31 C 14.298765 13.510444 11.216715 10.236579 9.861788 32 H 1.080594 3.137306 4.464566 4.891816 5.498693 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195161 5.484126 4.174891 2.766663 2.218303 35 H 7.446415 6.914755 6.345708 5.379091 3.814333 36 H 5.972233 4.901546 2.750711 2.174615 2.208852 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003557 8.619523 7.404038 7.348694 39 H 13.432251 13.013716 10.622393 9.482048 9.285712 40 H 12.407173 11.372993 9.224486 8.393381 7.923661 41 H 9.941887 8.980692 6.798056 5.919335 5.502439 42 H 4.148824 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663988 2.647630 22 C 3.118189 4.180237 4.713451 4.635757 3.879627 23 C 4.785091 5.671959 6.422382 6.699597 6.157467 24 C 4.860971 5.630494 6.082354 6.238043 5.773447 25 C 6.105736 6.701422 6.967918 7.142125 6.826917 26 C 7.152707 7.720135 8.096560 8.395837 8.116407 27 C 8.357593 8.823729 9.067695 9.361415 9.172618 28 C 8.656105 9.037569 9.059735 9.245421 9.128767 29 C 7.821236 8.191617 8.072430 8.128954 8.010061 30 C 6.520130 6.991667 6.968954 7.001967 6.781287 31 C 10.015434 10.325153 10.264006 10.451461 10.404208 32 H 5.661060 6.307467 6.994131 6.625295 5.796133 33 H 5.513202 6.101510 5.983737 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477680 4.397860 4.405511 3.727516 2.718332 37 H 5.621232 6.458011 7.295517 7.673834 7.171087 38 H 7.187426 7.815202 8.373034 8.753655 8.424295 39 H 9.204289 9.662431 9.977079 10.338329 10.159118 40 H 8.325645 8.618076 8.322318 8.283499 8.230942 41 H 5.995422 6.456604 6.291070 6.174211 5.936749 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330672 7.342091 9.051070 9.478484 10.911180 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951544 3.071605 4.320595 4.694558 6.028804 35 H 4.933432 5.378253 6.852938 6.430171 7.136737 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207072 7.351741 43 H 3.058581 4.074476 6.036183 6.089145 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925687 13.247121 13.642958 12.775560 11.401229 33 H 11.073783 12.194122 12.174531 11.022704 9.774944 34 H 6.933408 8.210300 8.679313 7.984149 6.664295 35 H 8.200517 9.058956 8.984145 8.029242 7.051742 36 H 6.271356 7.330504 7.305551 6.206337 4.917099 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740908 9.748207 8.641282 7.375090 43 H 8.490013 9.696151 9.919896 8.982783 7.668580 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069471 5.609530 6.086299 0.000000 35 H 10.102737 8.014950 6.976102 4.187844 0.000000 36 H 8.619636 6.899851 4.881127 3.960582 5.188710 37 H 6.628214 9.737435 9.759312 5.031192 7.670945 38 H 4.579060 11.772577 11.295520 6.808519 8.527390 39 H 2.673689 14.051951 13.176449 8.977396 9.943106 40 H 2.673785 13.254278 11.195600 8.607793 8.223802 41 H 4.593418 10.782264 8.884600 6.286227 6.423902 42 H 11.050817 5.198769 2.576540 4.790043 6.250703 43 H 11.275506 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514896 6.336638 4.950989 4.298106 0.000000 41 H 4.098345 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882803 10.717892 8.887736 43 H 3.195253 6.906437 8.553791 10.580848 9.396892 41 42 43 41 H 0.000000 42 H 6.536471 0.000000 43 H 7.011925 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809155258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000013 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 1664. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001018 0.000000105 -0.000000530 2 9 0.000000658 0.000001906 -0.000000493 3 9 0.000001366 -0.000000043 0.000000720 4 8 -0.000000345 -0.000000016 -0.000000340 5 1 -0.000000410 0.000000025 -0.000000214 6 7 0.000000915 -0.000000004 0.000000453 7 7 0.000000021 -0.000000072 0.000000135 8 7 0.000000429 -0.000000416 0.000000367 9 7 -0.000000189 -0.000000262 -0.000000085 10 7 -0.000000654 -0.000000665 -0.000000157 11 6 0.000000451 0.000000129 0.000000264 12 6 0.000000857 -0.000000407 0.000000486 13 6 0.000000224 -0.000000670 0.000000354 14 6 0.000000062 -0.000000094 0.000000184 15 6 0.000000424 0.000000260 0.000000164 16 6 0.000000368 0.000000965 -0.000000146 17 6 0.000000737 0.000001263 -0.000000166 18 6 0.000001317 0.000001291 0.000000123 19 6 0.000001513 0.000000826 0.000000378 20 6 0.000001046 0.000000228 0.000000437 21 6 0.000000071 -0.000000182 0.000000077 22 6 -0.000000274 -0.000000168 -0.000000126 23 6 -0.000001135 0.000000047 -0.000000669 24 6 -0.000000765 -0.000000152 -0.000000216 25 6 -0.000000744 -0.000000209 -0.000000245 26 6 -0.000001127 -0.000000153 -0.000000556 27 6 -0.000001194 -0.000000267 -0.000000443 28 6 -0.000000691 -0.000000486 -0.000000206 29 6 -0.000000210 -0.000000493 0.000000098 30 6 -0.000000308 -0.000000510 0.000000018 31 6 -0.000000712 -0.000000486 0.000000071 32 1 0.000000221 0.000000377 -0.000000032 33 1 0.000001239 -0.000000610 0.000000880 34 1 -0.000000083 0.000000989 -0.000000434 35 1 0.000001503 0.000001562 0.000000080 36 1 0.000000329 -0.000000544 0.000000423 37 1 -0.000001569 0.000000143 -0.000000822 38 1 -0.000001528 -0.000000012 -0.000000749 39 1 -0.000001506 -0.000000174 -0.000000659 40 1 0.000000108 -0.000000700 0.000000356 41 1 0.000000098 -0.000000512 0.000000242 42 1 0.000000596 -0.000000806 0.000000625 43 1 -0.000000091 -0.000001006 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000652 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 0.000000038 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 28 66 67 79 80 95 Trust test= 0.00D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00093 0.00238 0.00257 0.00848 Eigenvalues --- 0.01094 0.01387 0.01524 0.01591 0.01792 Eigenvalues --- 0.01831 0.01877 0.01942 0.02030 0.02094 Eigenvalues --- 0.02122 0.02151 0.02170 0.02195 0.02201 Eigenvalues --- 0.02218 0.02225 0.02234 0.02323 0.02392 Eigenvalues --- 0.02447 0.02504 0.02584 0.02595 0.02839 Eigenvalues --- 0.02952 0.03549 0.04004 0.05081 0.05547 Eigenvalues --- 0.05607 0.05847 0.06353 0.06646 0.07100 Eigenvalues --- 0.07518 0.07843 0.09128 0.10253 0.12031 Eigenvalues --- 0.12951 0.14194 0.15027 0.15826 0.15893 Eigenvalues --- 0.15935 0.15986 0.16004 0.16015 0.16083 Eigenvalues --- 0.16386 0.17511 0.19317 0.19664 0.21067 Eigenvalues --- 0.21892 0.22278 0.22654 0.22820 0.23814 Eigenvalues --- 0.23949 0.24186 0.24374 0.24458 0.24971 Eigenvalues --- 0.25130 0.25375 0.25935 0.26398 0.27818 Eigenvalues --- 0.28931 0.29760 0.30731 0.31296 0.32067 Eigenvalues --- 0.33014 0.34075 0.34407 0.34794 0.35002 Eigenvalues --- 0.35193 0.35348 0.35362 0.35435 0.35455 Eigenvalues --- 0.35480 0.35514 0.35616 0.35812 0.35884 Eigenvalues --- 0.36024 0.36105 0.36825 0.39722 0.40589 Eigenvalues --- 0.42327 0.42753 0.43973 0.45998 0.46551 Eigenvalues --- 0.46765 0.47595 0.48208 0.48676 0.49176 Eigenvalues --- 0.49892 0.51027 0.51841 0.52508 0.53453 Eigenvalues --- 0.54251 0.56009 0.56863 0.59536 0.60488 Eigenvalues --- 0.64843 0.67442 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.31125173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18238 0.81762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 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0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00001 -0.00001 -0.00002 -0.08941 D76 3.02496 -0.00000 -0.00001 -0.00001 -0.00002 3.02494 D77 1.25000 -0.00000 -0.00001 -0.00001 -0.00002 1.24998 D78 -1.91884 -0.00000 -0.00001 -0.00001 -0.00001 -1.91885 D79 -2.68622 -0.00000 -0.00001 -0.00001 -0.00002 -2.68623 D80 0.42814 -0.00000 -0.00001 -0.00001 -0.00001 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D86 -0.00276 0.00000 0.00001 0.00000 0.00001 -0.00275 D87 -0.00360 0.00000 0.00001 0.00000 0.00001 -0.00359 D88 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.879609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736336 5.274851 7.320896 2 9 0 -1.123058 7.876778 3.772067 3 9 0 3.835498 9.718897 3.966027 4 8 0 3.139508 5.676847 4.877749 5 1 0 3.375756 5.429609 3.957698 6 7 0 5.315283 7.409267 0.968807 7 7 0 4.492630 6.003540 2.517654 8 7 0 4.995981 7.113678 3.109399 9 7 0 2.017732 7.547265 8.472104 10 7 0 -0.450893 9.375527 15.436342 11 6 0 4.704451 6.230969 1.235765 12 6 0 5.476677 7.937745 2.169095 13 6 0 4.934618 7.259130 4.554463 14 6 0 3.531344 6.986402 5.059811 15 6 0 2.381308 8.044127 4.921542 16 6 0 1.045412 7.519563 4.568085 17 6 0 0.091966 8.346680 4.105544 18 6 0 0.284450 9.777059 4.191833 19 6 0 1.559812 10.217616 4.181905 20 6 0 2.589983 9.395361 4.385744 21 6 0 3.041177 7.614147 6.291956 22 6 0 2.292226 6.927077 7.364070 23 6 0 1.092746 5.481163 8.897030 24 6 0 1.334471 6.743309 9.357970 25 6 0 0.942927 7.293603 10.668793 26 6 0 0.244972 6.523188 11.605697 27 6 0 -0.115627 7.053177 12.831507 28 6 0 0.219817 8.374855 13.142196 29 6 0 0.916717 9.154811 12.215402 30 6 0 1.272181 8.614029 10.991716 31 6 0 -0.151376 8.928543 14.411451 32 1 0 4.408258 5.522827 0.475181 33 1 0 5.924565 8.892990 2.399458 34 1 0 0.838226 6.466228 4.697933 35 1 0 -0.579201 10.397456 4.425191 36 1 0 3.648548 8.419281 6.691397 37 1 0 0.584041 4.666038 9.389156 38 1 0 -0.023001 5.497326 11.381920 39 1 0 -0.656113 6.448240 13.550088 40 1 0 1.176524 10.179076 12.456463 41 1 0 1.811954 9.211811 10.268434 42 1 0 5.280226 8.255168 4.811213 43 1 0 5.595948 6.520743 5.014247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247889 0.000000 3 F 5.950728 5.293231 0.000000 4 O 2.845955 4.922570 4.201643 0.000000 5 H 3.744696 5.124688 4.313864 0.981546 0.000000 6 N 7.596949 7.037690 4.062940 4.797406 4.076062 7 N 5.585632 6.051324 4.041470 2.740021 1.910637 8 N 5.634117 6.201942 2.977868 2.939054 2.486127 9 N 2.562875 5.662463 5.322123 4.204311 5.168032 10 N 9.352004 11.779361 12.249864 11.749685 12.726852 11 C 6.837594 6.565164 4.513873 4.002518 3.133134 12 C 6.900884 6.791888 3.015781 4.232118 3.728769 13 C 4.671137 6.139143 2.757676 2.414654 2.476555 14 C 3.356183 4.910653 2.958953 1.378990 1.913756 15 C 3.720453 3.691866 2.415064 2.486121 2.958653 16 C 3.618574 2.337415 3.603349 2.806552 3.189199 17 C 4.741157 1.344730 3.989545 4.124539 4.394820 18 C 5.671762 2.401739 3.558696 5.043171 5.339599 19 C 5.857930 3.584031 2.339673 4.857800 5.125713 20 C 5.130538 4.058247 1.353567 3.790961 4.065446 21 C 2.869431 4.874389 3.235871 2.400579 3.214484 22 C 1.743768 5.046641 4.660756 2.909082 3.875541 23 C 1.714927 6.075690 7.056618 4.514659 5.441672 24 C 2.543135 6.206973 6.646977 4.946502 5.920776 25 C 3.989144 7.223103 7.692599 6.401176 7.377799 26 C 4.705533 8.066565 9.026018 7.372918 8.336043 27 C 6.079396 9.152415 10.065495 8.703589 9.673170 28 C 6.767377 9.478962 9.953978 9.170874 10.148371 29 C 6.299369 8.779747 8.768674 8.418918 9.386888 30 C 4.984022 7.642254 7.559870 7.035236 8.002685 31 C 8.196883 10.735309 11.208332 10.596930 11.574288 32 H 7.352855 6.856093 5.488266 4.584327 3.633549 33 H 7.406264 7.251602 2.738698 4.923621 4.573789 34 H 3.017600 2.587183 4.483211 2.439540 2.839294 35 H 6.323598 2.660107 4.490082 6.026421 6.367083 36 H 3.733666 5.620055 3.025159 3.327068 4.060254 37 H 2.444614 6.691392 8.094052 5.282513 6.154466 38 H 4.431330 8.048713 9.365103 7.234496 8.165489 39 H 6.775212 9.892849 11.078176 9.497961 10.455024 40 H 7.123121 9.274017 8.908951 9.031073 9.981135 41 H 4.918674 7.252544 6.638689 6.581630 7.521696 42 H 5.266873 6.498080 2.223529 3.351841 3.512731 43 H 4.665778 6.966125 3.798176 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149518 0.000000 10 N 15.697915 14.237318 13.665208 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200327 14.602162 13 C 3.608930 2.433198 1.453661 4.892766 12.324697 14 C 4.483031 2.890095 2.442430 3.774829 11.368312 15 C 4.963404 3.794780 3.314530 3.603547 10.970642 16 C 5.585586 4.287879 4.230781 4.023374 11.126658 17 C 6.164487 5.232355 5.153829 4.838852 11.390356 18 C 6.426790 5.895007 5.519401 5.128057 11.275679 19 C 5.684574 5.397183 4.753099 5.074079 11.463612 20 C 4.800759 4.314426 3.553021 4.521202 11.461371 21 C 5.792188 4.352715 3.768341 2.409349 9.945693 22 C 7.090189 5.402079 5.044536 1.299122 8.870241 23 C 9.187172 7.247657 7.169172 2.303245 7.766047 24 C 9.309588 7.570413 7.251791 1.377661 6.860226 25 C 10.640517 8.983636 8.579280 2.458656 5.385783 26 C 11.816795 10.045157 9.752326 3.743103 4.826375 27 C 13.051638 11.345191 10.984152 4.878498 3.505834 28 C 13.232065 11.694484 11.182993 5.072195 2.591197 29 C 12.201648 10.805738 10.184591 4.220037 3.506213 30 C 10.874596 9.433752 8.845828 2.835891 4.827376 31 C 14.590999 13.099040 12.550912 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195400 33 H 2.149284 3.226969 2.128905 7.345159 14.520318 34 H 5.902521 4.280464 4.497728 4.099298 11.199967 35 H 7.457936 6.976293 6.602814 5.589737 11.059216 36 H 6.045343 4.895754 4.043622 2.567274 9.705353 37 H 10.040530 8.017701 8.055527 3.346330 7.734263 38 H 11.856886 9.961044 9.810066 4.102910 5.626888 39 H 13.959577 12.182854 11.891046 5.843220 3.488420 40 H 12.520679 11.278811 10.552370 4.848626 3.489105 41 H 10.099780 8.806454 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954505 12.124120 43 H 4.151366 2.778091 2.083262 5.080763 12.382816 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719056 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056297 3.897940 2.589579 1.478079 17 C 5.829827 5.736913 4.983530 3.819726 2.449179 18 C 6.391362 5.868030 5.300522 4.368464 2.816442 19 C 5.870421 4.958936 4.503416 3.885667 2.438437 20 C 4.940316 3.920610 3.176360 2.672753 1.468488 21 C 5.499521 4.799412 2.594231 1.467143 1.580615 22 C 6.622653 6.176565 3.871226 2.616973 2.687318 23 C 8.503035 8.397545 6.064573 4.789233 4.902415 24 C 8.808489 8.382391 6.025016 4.833169 4.740241 25 C 10.210792 9.654775 7.302042 6.185059 5.971860 26 C 11.291938 10.882150 8.500253 7.339172 7.180189 27 C 12.584531 12.072422 9.698292 8.585111 8.353695 28 C 12.902376 12.175163 9.860190 8.844149 8.506502 29 C 11.976987 11.099674 8.855909 7.920906 7.521903 30 C 10.613107 9.796622 7.529106 6.552899 6.196932 31 C 14.298765 13.510439 11.216706 10.236577 9.861797 32 H 1.080594 3.137306 4.464565 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195157 5.484124 4.174890 2.766663 2.218303 35 H 7.446410 6.914752 6.345707 5.379091 3.814333 36 H 5.972233 4.901545 2.750711 2.174616 2.208851 37 H 9.268472 9.315108 7.001850 5.728343 5.882280 38 H 11.217465 11.003557 8.619520 7.404039 7.348699 39 H 13.432253 13.013714 10.622387 9.482048 9.285719 40 H 12.407171 11.372987 9.224476 8.393379 7.923670 41 H 9.941885 8.980687 6.798048 5.919333 5.502445 42 H 4.148823 2.668359 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663988 2.647629 22 C 3.118192 4.180240 4.713454 4.635758 3.879627 23 C 4.785089 5.671956 6.422378 6.699593 6.157464 24 C 4.860980 5.630506 6.082365 6.238048 5.773449 25 C 6.105751 6.701443 6.967937 7.142137 6.826923 26 C 7.152724 7.720158 8.096581 8.395850 8.116414 27 C 8.357612 8.823757 9.067721 9.361432 9.172626 28 C 8.656125 9.037601 9.059765 9.245441 9.128777 29 C 7.821256 8.191647 8.072460 8.128973 8.010070 30 C 6.520147 6.991692 6.968979 7.001983 6.781294 31 C 10.015457 10.325188 10.264040 10.451483 10.404218 32 H 5.661056 6.307461 6.994126 6.625291 5.796132 33 H 5.513201 6.101508 5.983736 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477681 4.397861 4.405512 3.727516 2.718331 37 H 5.621227 6.458004 7.295509 7.673827 7.171083 38 H 7.187441 7.815222 8.373052 8.753666 8.424301 39 H 9.204309 9.662459 9.977106 10.338346 10.159127 40 H 8.325665 8.618108 8.322350 8.283521 8.230952 41 H 5.995437 6.456627 6.291093 6.174226 5.936755 42 H 4.305099 5.236829 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975494 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342092 9.051072 9.478486 10.911182 33 H 5.010080 6.458025 8.786665 8.608774 9.785533 34 H 2.951546 3.071609 4.320596 4.694569 6.028820 35 H 4.933433 5.378256 6.852933 6.430183 7.136760 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474874 6.207068 7.351735 43 H 3.058582 4.074477 6.036188 6.089142 7.363546 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642961 12.775561 11.401229 33 H 11.073779 12.194117 12.174524 11.022697 9.774938 34 H 6.933426 8.210321 8.679335 7.984170 6.664313 35 H 8.200542 9.058988 8.984182 8.029279 7.051772 36 H 6.271352 7.330499 7.305545 6.206330 4.917092 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632413 9.740900 9.748196 8.641271 7.375081 43 H 8.490004 9.696140 9.919882 8.982769 7.668569 31 32 33 34 35 31 C 0.000000 32 H 15.053531 0.000000 33 H 13.461289 4.166536 0.000000 34 H 10.069495 5.609526 6.086297 0.000000 35 H 10.102779 8.014944 6.976101 4.187844 0.000000 36 H 8.619629 6.899851 4.881126 3.960584 5.188712 37 H 6.628215 9.737437 9.759314 5.031189 7.670935 38 H 4.579060 11.772582 11.295518 6.808536 8.527410 39 H 2.673688 14.051955 13.176444 8.977417 9.943138 40 H 2.673785 13.254278 11.195591 8.607814 8.223843 41 H 4.593419 10.782264 8.884594 6.286243 6.423930 42 H 11.050805 5.198768 2.576539 4.790042 6.250703 43 H 11.275490 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242911 0.000000 39 H 8.334072 4.693355 2.450718 0.000000 40 H 6.514888 6.336639 4.950988 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476200 8.882798 10.717884 8.887724 43 H 3.195254 6.906444 8.553785 10.580837 9.396876 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011914 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203050 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806311199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000016 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000863 0.000000040 -0.000000497 2 9 0.000000681 0.000001949 -0.000000423 3 9 0.000001290 -0.000000150 0.000000688 4 8 -0.000000453 0.000000056 -0.000000159 5 1 -0.000000352 0.000000136 -0.000000233 6 7 0.000000849 -0.000000108 0.000000536 7 7 0.000000060 -0.000000092 0.000000095 8 7 0.000000503 -0.000000437 0.000000366 9 7 -0.000000440 -0.000000196 -0.000000082 10 7 -0.000000764 -0.000000496 0.000000133 11 6 0.000000393 0.000000191 0.000000106 12 6 0.000000890 -0.000000357 0.000000531 13 6 0.000000258 -0.000000605 0.000000345 14 6 0.000000051 -0.000000292 0.000000119 15 6 0.000000544 0.000000487 -0.000000031 16 6 0.000000364 0.000000847 -0.000000238 17 6 0.000000650 0.000001415 -0.000000185 18 6 0.000001326 0.000001146 0.000000176 19 6 0.000001578 0.000000853 0.000000442 20 6 0.000001032 0.000000265 0.000000388 21 6 0.000000142 -0.000000289 0.000000186 22 6 -0.000000382 -0.000000142 -0.000000056 23 6 -0.000001144 0.000000001 -0.000000545 24 6 -0.000000659 -0.000000148 -0.000000333 25 6 -0.000000698 -0.000000285 -0.000000246 26 6 -0.000001218 -0.000000173 -0.000000466 27 6 -0.000001158 -0.000000276 -0.000000502 28 6 -0.000000693 -0.000000377 -0.000000141 29 6 -0.000000269 -0.000000583 0.000000074 30 6 -0.000000200 -0.000000362 0.000000108 31 6 -0.000000619 -0.000000730 -0.000000380 32 1 0.000000204 0.000000379 -0.000000026 33 1 0.000001262 -0.000000614 0.000000849 34 1 -0.000000092 0.000000944 -0.000000417 35 1 0.000001482 0.000001578 0.000000100 36 1 0.000000369 -0.000000539 0.000000395 37 1 -0.000001522 0.000000141 -0.000000822 38 1 -0.000001541 0.000000006 -0.000000757 39 1 -0.000001536 -0.000000184 -0.000000688 40 1 0.000000116 -0.000000683 0.000000332 41 1 0.000000096 -0.000000533 0.000000274 42 1 0.000000619 -0.000000806 0.000000644 43 1 -0.000000155 -0.000000979 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000652 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 0.000000063 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 67 79 80 96 DE= -4.09D-11 DEPred=-6.88D-12 R= 5.95D+00 Trust test= 5.95D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00037 0.00151 0.00196 0.00279 0.00679 Eigenvalues --- 0.01060 0.01409 0.01508 0.01613 0.01766 Eigenvalues --- 0.01837 0.01880 0.01928 0.01942 0.02053 Eigenvalues --- 0.02118 0.02127 0.02169 0.02180 0.02190 Eigenvalues --- 0.02211 0.02223 0.02234 0.02332 0.02368 Eigenvalues --- 0.02420 0.02497 0.02583 0.02585 0.02761 Eigenvalues --- 0.02920 0.03387 0.03815 0.05185 0.05537 Eigenvalues --- 0.05588 0.05804 0.06364 0.06629 0.06992 Eigenvalues --- 0.07542 0.07854 0.09141 0.10357 0.12100 Eigenvalues --- 0.13032 0.14392 0.14838 0.15843 0.15906 Eigenvalues --- 0.15936 0.15989 0.16006 0.16014 0.16097 Eigenvalues --- 0.16437 0.17567 0.19471 0.19700 0.21215 Eigenvalues --- 0.21789 0.22334 0.22452 0.22842 0.23814 Eigenvalues --- 0.24027 0.24209 0.24378 0.24699 0.24974 Eigenvalues --- 0.25189 0.25469 0.26021 0.27050 0.27848 Eigenvalues --- 0.29054 0.29645 0.30577 0.31450 0.32126 Eigenvalues --- 0.33004 0.34019 0.34449 0.34846 0.34991 Eigenvalues --- 0.35239 0.35285 0.35354 0.35429 0.35478 Eigenvalues --- 0.35488 0.35537 0.35628 0.35798 0.35865 Eigenvalues --- 0.36025 0.36094 0.36663 0.39827 0.41575 Eigenvalues --- 0.42261 0.42748 0.44107 0.45973 0.46535 Eigenvalues --- 0.46682 0.47520 0.47965 0.48586 0.49180 Eigenvalues --- 0.50317 0.51078 0.51884 0.52771 0.53627 Eigenvalues --- 0.54343 0.56058 0.57039 0.59403 0.60145 Eigenvalues --- 0.64820 0.67195 1.27966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.85468818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66989 0.33011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 -0.00000 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3.04041 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00001 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08941 0.00000 0.00001 0.00005 0.00006 -0.08935 D76 3.02494 0.00000 0.00001 0.00005 0.00005 3.02500 D77 1.24998 0.00000 0.00001 0.00005 0.00005 1.25003 D78 -1.91885 0.00000 0.00000 0.00004 0.00005 -1.91880 D79 -2.68623 0.00000 0.00001 0.00004 0.00005 -2.68618 D80 0.42812 0.00000 0.00000 0.00004 0.00004 0.42817 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00000 0.00002 0.00002 3.13888 D86 -0.00275 -0.00000 -0.00000 0.00003 0.00002 -0.00273 D87 -0.00359 -0.00000 -0.00000 0.00003 0.00002 -0.00356 D88 3.13799 0.00000 -0.00000 0.00003 0.00003 3.13802 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.308924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736421 5.274816 7.320922 2 9 0 -1.123059 7.876845 3.772166 3 9 0 3.835531 9.718888 3.966039 4 8 0 3.139501 5.676840 4.877735 5 1 0 3.375739 5.429605 3.957681 6 7 0 5.315229 7.409268 0.968774 7 7 0 4.492598 6.003531 2.517624 8 7 0 4.995965 7.113662 3.109370 9 7 0 2.017753 7.547253 8.472103 10 7 0 -0.451015 9.375564 15.436277 11 6 0 4.704396 6.230970 1.235733 12 6 0 5.476647 7.937734 2.169063 13 6 0 4.934628 7.259101 4.554436 14 6 0 3.531358 6.986387 5.059804 15 6 0 2.381335 8.044128 4.921562 16 6 0 1.045424 7.519588 4.568128 17 6 0 0.091980 8.346725 4.105619 18 6 0 0.284488 9.777099 4.191920 19 6 0 1.559857 10.217639 4.181967 20 6 0 2.590019 9.395365 4.385776 21 6 0 3.041220 7.614126 6.291964 22 6 0 2.292271 6.927056 7.364080 23 6 0 1.092818 5.481133 8.897051 24 6 0 1.334507 6.743292 9.357975 25 6 0 0.942934 7.293596 10.668785 26 6 0 0.245012 6.523169 11.605705 27 6 0 -0.115619 7.053169 12.831500 28 6 0 0.219760 8.374870 13.142160 29 6 0 0.916627 9.154838 12.215351 30 6 0 1.272124 8.614044 10.991681 31 6 0 -0.151469 8.928571 14.411399 32 1 0 4.408185 5.522837 0.475149 33 1 0 5.924543 8.892976 2.399426 34 1 0 0.838226 6.466255 4.697971 35 1 0 -0.579147 10.397507 4.425305 36 1 0 3.648606 8.419251 6.691402 37 1 0 0.584128 4.666003 9.389183 38 1 0 -0.022909 5.497288 11.381950 39 1 0 -0.656079 6.448222 13.550093 40 1 0 1.176384 10.179121 12.456390 41 1 0 1.811873 9.211836 10.268388 42 1 0 5.280254 8.255131 4.811191 43 1 0 5.595955 6.520699 5.014201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247938 0.000000 3 F 5.950737 5.293234 0.000000 4 O 2.845948 4.922573 4.201642 0.000000 5 H 3.744692 5.124704 4.313865 0.981546 0.000000 6 N 7.596942 7.037697 4.062936 4.797403 4.076058 7 N 5.585625 6.051346 4.041475 2.740022 1.910636 8 N 5.634106 6.201951 2.977867 2.939053 2.486124 9 N 2.562875 5.662397 5.322117 4.204312 5.168033 10 N 9.352004 11.779189 12.249844 11.749688 12.726854 11 C 6.837589 6.565183 4.513875 4.002516 3.133132 12 C 6.900875 6.791890 3.015774 4.232115 3.728764 13 C 4.671120 6.139147 2.757676 2.414654 2.476552 14 C 3.356178 4.910655 2.958953 1.378991 1.913757 15 C 3.720475 3.691866 2.415063 2.486120 2.958655 16 C 3.618612 2.337415 3.603349 2.806553 3.189208 17 C 4.741200 1.344730 3.989547 4.124540 4.394832 18 C 5.671800 2.401739 3.558696 5.043171 5.339608 19 C 5.857961 3.584033 2.339673 4.857800 5.125720 20 C 5.130559 4.058247 1.353567 3.790961 4.065449 21 C 2.869430 4.874385 3.235873 2.400579 3.214485 22 C 1.743769 5.046625 4.660757 2.909081 3.875541 23 C 1.714926 6.075688 7.056622 4.514655 5.441669 24 C 2.543136 6.206919 6.646974 4.946501 5.920775 25 C 3.989145 7.223010 7.692591 6.401177 7.377799 26 C 4.705533 8.066498 9.026014 7.372918 8.336042 27 C 6.079396 9.152318 10.065488 8.703589 9.673170 28 C 6.767378 9.478818 9.953963 9.170877 10.148372 29 C 6.299370 8.779577 8.768654 8.418922 9.386891 30 C 4.984022 7.642104 7.559852 7.035239 8.002687 31 C 8.196884 10.735148 11.208314 10.596933 11.574290 32 H 7.352854 6.856117 5.488269 4.584326 3.633548 33 H 7.406252 7.251595 2.738682 4.923617 4.573784 34 H 3.017640 2.587184 4.483211 2.439541 2.839304 35 H 6.323640 2.660107 4.490081 6.026421 6.367092 36 H 3.733660 5.620047 3.025161 3.327069 4.060255 37 H 2.444614 6.691404 8.094057 5.282508 6.154462 38 H 4.431330 8.048692 9.365106 7.234494 8.165487 39 H 6.775212 9.892769 11.078172 9.497960 10.455023 40 H 7.123122 9.273816 8.908924 9.031078 9.981138 41 H 4.918675 7.252373 6.638666 6.581636 7.521700 42 H 5.266857 6.498084 2.223531 3.351841 3.512728 43 H 4.665747 6.966128 3.798178 2.600939 2.689996 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197093 6.630517 6.149525 0.000000 10 N 15.697914 14.237328 13.665227 7.611653 0.000000 11 C 1.353798 1.319026 2.091572 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602174 13 C 3.608930 2.433197 1.453661 4.892781 12.324732 14 C 4.483029 2.890098 2.442430 3.774831 11.368317 15 C 4.963397 3.794784 3.314528 3.603529 10.970604 16 C 5.585584 4.287890 4.230783 4.023333 11.126573 17 C 6.164491 5.232372 5.153835 4.838795 11.390222 18 C 6.426792 5.895021 5.519405 5.128001 11.275538 19 C 5.684573 5.397195 4.753101 5.074042 11.463516 20 C 4.800756 4.314433 3.553021 4.521181 11.461319 21 C 5.792187 4.352718 3.768341 2.409349 9.945694 22 C 7.090186 5.402080 5.044536 1.299122 8.870241 23 C 9.187166 7.247654 7.169167 2.303244 7.766047 24 C 9.309585 7.570415 7.251794 1.377660 6.860226 25 C 10.640515 8.983641 8.579289 2.458656 5.385783 26 C 11.816791 10.045159 9.752330 3.743103 4.826375 27 C 13.051635 11.345195 10.984160 4.878498 3.505834 28 C 13.232064 11.694493 11.183008 5.072195 2.591196 29 C 12.201648 10.805749 10.184611 4.220038 3.506212 30 C 10.874596 9.433762 8.845844 2.835891 4.827376 31 C 14.590998 13.099049 12.550930 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195391 33 H 2.149284 3.226969 2.128905 7.345160 14.520334 34 H 5.902519 4.280474 4.497731 4.099258 11.199886 35 H 7.457939 6.976308 6.602818 5.589671 11.059037 36 H 6.045342 4.895757 4.043623 2.567286 9.705373 37 H 10.040523 8.017696 8.055520 3.346329 7.734263 38 H 11.856881 9.961043 9.810064 4.102910 5.626887 39 H 13.959574 12.182856 11.891051 5.843220 3.488420 40 H 12.520681 11.278825 10.552394 4.848626 3.489105 41 H 10.099780 8.806466 8.111246 2.457613 5.643983 42 H 3.934575 3.309162 2.068809 4.954521 12.124160 43 H 4.151366 2.778085 2.083261 5.080790 12.382882 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070650 3.611868 1.516224 0.000000 15 C 4.719056 4.143492 2.696359 1.568592 0.000000 16 C 5.114046 5.056293 3.897941 2.589579 1.478078 17 C 5.829840 5.736912 4.983533 3.819726 2.449178 18 C 6.391374 5.868026 5.300522 4.368463 2.816440 19 C 5.870430 4.958930 4.503417 3.885667 2.438437 20 C 4.940319 3.920603 3.176360 2.672753 1.468488 21 C 5.499522 4.799410 2.594232 1.467143 1.580617 22 C 6.622652 6.176562 3.871228 2.616972 2.687317 23 C 8.503031 8.397539 6.064567 4.789231 4.902421 24 C 8.808487 8.382391 6.025025 4.833169 4.740231 25 C 10.210790 9.654778 7.302059 6.185061 5.971840 26 C 11.291935 10.882150 8.500264 7.339172 7.180178 27 C 12.584529 12.072425 9.698309 8.585113 8.353676 28 C 12.902374 12.175172 9.860220 8.844153 8.506470 29 C 11.976986 11.099686 8.855946 7.920912 7.521862 30 C 10.613107 9.796631 7.529138 6.552905 6.196894 31 C 14.298764 13.510449 11.216739 10.236582 9.861762 32 H 1.080594 3.137306 4.464565 4.891817 5.498693 33 H 3.151066 1.079891 2.879852 4.054630 4.431256 34 H 5.195162 5.484120 4.174891 2.766663 2.218302 35 H 7.446424 6.914749 6.345706 5.379088 3.814331 36 H 5.972234 4.901544 2.750713 2.174616 2.208851 37 H 9.268467 9.315101 7.001842 5.728340 5.882289 38 H 11.217461 11.003553 8.619519 7.404037 7.348701 39 H 13.432249 13.013716 10.622399 9.482048 9.285706 40 H 12.407171 11.373002 9.224521 8.393386 7.923619 41 H 9.941886 8.980699 6.798089 5.919340 5.502397 42 H 4.148824 2.668361 1.085107 2.174893 2.908683 43 H 3.893025 3.180728 1.092692 2.116957 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085121 3.663987 2.647630 22 C 3.118183 4.180228 4.713442 4.635753 3.879626 23 C 4.785093 5.671958 6.422381 6.699599 6.157469 24 C 4.860950 5.630463 6.082323 6.238023 5.773436 25 C 6.105702 6.701370 6.967863 7.142089 6.826897 26 C 7.152691 7.720108 8.096531 8.395821 8.116399 27 C 8.357565 8.823684 9.067647 9.361385 9.172601 28 C 8.656053 9.037489 9.059648 9.245362 9.128735 29 C 7.821167 8.191511 8.072314 8.128872 8.010015 30 C 6.520065 6.991570 6.968849 7.001893 6.781245 31 C 10.015377 10.325063 10.263908 10.451393 10.404171 32 H 5.661066 6.307479 6.994142 6.625303 5.796138 33 H 5.513190 6.101497 5.983722 4.897210 3.913698 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324074 36 H 3.477677 4.397854 4.405502 3.727511 2.718329 37 H 5.621238 6.458017 7.295522 7.673840 7.171091 38 H 7.187434 7.815209 8.373041 8.753664 8.424301 39 H 9.204272 9.662401 9.977048 10.338310 10.159109 40 H 8.325559 8.617946 8.322173 8.283394 8.230883 41 H 5.995340 6.456482 6.290936 6.174113 5.936692 42 H 4.305101 5.236832 5.259046 4.253083 2.952707 43 H 4.680181 5.869722 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424743 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306955 5.211228 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330673 7.342091 9.051068 9.478482 10.911177 33 H 5.010075 6.458020 8.786658 8.608773 9.785537 34 H 2.951543 3.071599 4.320597 4.694538 6.028771 35 H 4.933426 5.378241 6.852935 6.430133 7.136669 36 H 1.084755 2.125743 4.475430 3.908262 4.940378 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148382 6.474870 6.207079 7.351755 43 H 3.058583 4.074480 6.036180 6.089159 7.363579 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421195 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642954 12.775554 11.401223 33 H 11.073781 12.194122 12.174536 11.022712 9.774950 34 H 6.933392 8.210274 8.679265 7.984087 6.664237 35 H 8.200480 9.058896 8.984035 8.029097 7.051613 36 H 6.271360 7.330510 7.305562 6.206353 4.917114 37 H 2.911534 4.247088 5.288979 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867164 3.397586 39 H 2.144347 1.083712 2.155336 3.403044 3.867069 40 H 3.867441 3.403168 2.154235 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740920 9.748230 8.641314 7.375119 43 H 8.490024 9.696173 9.919937 8.982837 7.668629 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069419 5.609534 6.086288 0.000000 35 H 10.102612 8.014963 6.976087 4.187845 0.000000 36 H 8.619648 6.899853 4.881123 3.960580 5.188699 37 H 6.628216 9.737433 9.759305 5.031198 7.670948 38 H 4.579060 11.772578 11.295514 6.808527 8.527395 39 H 2.673689 14.051949 13.176447 8.977379 9.943064 40 H 2.673785 13.254270 11.195611 8.607717 8.223619 41 H 4.593419 10.782258 8.884609 6.286155 6.423738 42 H 11.050843 5.198770 2.576541 4.790043 6.250702 43 H 11.275551 4.796825 3.545803 4.768538 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634692 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514915 6.336639 4.950988 4.298105 0.000000 41 H 4.098367 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476193 8.882799 10.717899 8.887776 43 H 3.195257 6.906430 8.553785 10.580861 9.396959 41 42 43 41 H 0.000000 42 H 6.536509 0.000000 43 H 7.011988 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203070 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4819829166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000017 0.000002 0.000002 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000904 0.000000251 -0.000000496 2 9 0.000000703 0.000002021 -0.000000482 3 9 0.000001462 -0.000000073 0.000000615 4 8 -0.000000364 0.000000084 -0.000000064 5 1 -0.000000415 0.000000116 -0.000000348 6 7 0.000000882 -0.000000130 0.000000755 7 7 -0.000000079 -0.000000114 0.000000167 8 7 0.000000432 -0.000000586 0.000000366 9 7 -0.000000057 -0.000000223 -0.000000001 10 7 -0.000000899 -0.000000209 0.000000814 11 6 0.000000552 0.000000297 -0.000000009 12 6 0.000000841 -0.000000150 0.000000272 13 6 0.000000432 -0.000000614 0.000000373 14 6 0.000000248 -0.000000494 0.000000124 15 6 0.000000274 0.000000354 0.000000629 16 6 0.000000410 0.000000736 -0.000000236 17 6 0.000000728 0.000001240 -0.000000152 18 6 0.000001244 0.000001520 0.000000066 19 6 0.000001250 0.000000766 0.000000509 20 6 0.000001223 0.000000127 0.000000397 21 6 -0.000000024 0.000000081 -0.000000478 22 6 -0.000000413 -0.000000191 -0.000000133 23 6 -0.000001340 -0.000000109 -0.000000486 24 6 -0.000000751 -0.000000224 -0.000000361 25 6 -0.000000782 -0.000000360 -0.000000274 26 6 -0.000001263 -0.000000231 -0.000000349 27 6 -0.000001235 -0.000000494 -0.000000596 28 6 -0.000000601 -0.000000279 -0.000000227 29 6 -0.000000149 -0.000000587 -0.000000019 30 6 -0.000000239 -0.000000130 0.000000161 31 6 -0.000000468 -0.000001044 -0.000000992 32 1 0.000000211 0.000000329 0.000000042 33 1 0.000001299 -0.000000671 0.000000871 34 1 -0.000000059 0.000001062 -0.000000391 35 1 0.000001486 0.000001463 0.000000035 36 1 0.000000399 -0.000000662 0.000000477 37 1 -0.000001578 0.000000193 -0.000000806 38 1 -0.000001546 0.000000035 -0.000000755 39 1 -0.000001536 -0.000000181 -0.000000686 40 1 0.000000163 -0.000000672 0.000000352 41 1 0.000000090 -0.000000546 0.000000315 42 1 0.000000585 -0.000000810 0.000000601 43 1 -0.000000212 -0.000000890 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001009 RMS 0.000000100 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 67 79 80 97 DE= 5.50D-11 DEPred=-4.31D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00174 0.00218 0.00326 0.00758 Eigenvalues --- 0.01103 0.01349 0.01527 0.01577 0.01737 Eigenvalues --- 0.01832 0.01879 0.01928 0.01973 0.02068 Eigenvalues --- 0.02120 0.02136 0.02170 0.02175 0.02198 Eigenvalues --- 0.02213 0.02226 0.02234 0.02336 0.02379 Eigenvalues --- 0.02422 0.02495 0.02575 0.02591 0.02741 Eigenvalues --- 0.02910 0.03402 0.03822 0.05302 0.05396 Eigenvalues --- 0.05624 0.05857 0.06348 0.06658 0.07087 Eigenvalues --- 0.07552 0.08482 0.09121 0.10155 0.12218 Eigenvalues --- 0.13047 0.13919 0.15149 0.15826 0.15902 Eigenvalues --- 0.15943 0.15991 0.16004 0.16013 0.16087 Eigenvalues --- 0.16366 0.17549 0.19364 0.19715 0.21176 Eigenvalues --- 0.21894 0.22215 0.22517 0.22855 0.23852 Eigenvalues --- 0.24072 0.24238 0.24399 0.24702 0.24975 Eigenvalues --- 0.25187 0.25729 0.26015 0.26749 0.27805 Eigenvalues --- 0.29121 0.29608 0.30664 0.31394 0.32114 Eigenvalues --- 0.32999 0.34164 0.34426 0.34845 0.35007 Eigenvalues --- 0.35172 0.35343 0.35375 0.35431 0.35474 Eigenvalues --- 0.35488 0.35514 0.35639 0.35802 0.35895 Eigenvalues --- 0.36026 0.36105 0.37062 0.39757 0.42070 Eigenvalues --- 0.42699 0.42835 0.44027 0.45980 0.46520 Eigenvalues --- 0.46749 0.47679 0.47973 0.48675 0.49360 Eigenvalues --- 0.50350 0.50986 0.51926 0.52701 0.53765 Eigenvalues --- 0.54410 0.55877 0.57149 0.59418 0.60666 Eigenvalues --- 0.64843 0.68220 1.30636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.97468378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.28705 0.31745 0.39551 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 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3.04040 D55 -2.52422 0.00000 0.00000 -0.00001 -0.00000 -2.52423 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08268 -0.00000 -0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56737 D61 2.31307 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08935 -0.00000 -0.00003 0.00000 -0.00003 -0.08939 D76 3.02500 -0.00000 -0.00003 0.00000 -0.00003 3.02497 D77 1.25003 -0.00000 -0.00003 0.00000 -0.00003 1.25000 D78 -1.91880 -0.00000 -0.00003 0.00000 -0.00002 -1.91883 D79 -2.68618 -0.00000 -0.00003 0.00000 -0.00003 -2.68621 D80 0.42817 -0.00000 -0.00002 0.00000 -0.00002 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13888 -0.00000 -0.00002 -0.00000 -0.00002 3.13886 D86 -0.00273 -0.00000 -0.00002 -0.00000 -0.00002 -0.00275 D87 -0.00356 -0.00000 -0.00002 -0.00000 -0.00002 -0.00358 D88 3.13802 -0.00000 -0.00002 -0.00000 -0.00002 3.13799 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.247532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274835 7.320911 2 9 0 -1.123056 7.876799 3.772106 3 9 0 3.835513 9.718892 3.966039 4 8 0 3.139508 5.676844 4.877745 5 1 0 3.375748 5.429608 3.957691 6 7 0 5.315254 7.409273 0.968792 7 7 0 4.492610 6.003541 2.517639 8 7 0 4.995972 7.113674 3.109386 9 7 0 2.017743 7.547260 8.472105 10 7 0 -0.450949 9.375544 15.436313 11 6 0 4.704419 6.230976 1.235749 12 6 0 5.476663 7.937743 2.169081 13 6 0 4.934624 7.259118 4.554451 14 6 0 3.531352 6.986395 5.059810 15 6 0 2.381319 8.044127 4.921554 16 6 0 1.045418 7.519571 4.568107 17 6 0 0.091974 8.346694 4.105573 18 6 0 0.284466 9.777071 4.191861 19 6 0 1.559831 10.217623 4.181925 20 6 0 2.589998 9.395361 4.385759 21 6 0 3.041198 7.614138 6.291960 22 6 0 2.292248 6.927068 7.364077 23 6 0 1.092781 5.481150 8.897042 24 6 0 1.334489 6.743301 9.357974 25 6 0 0.942931 7.293600 10.668791 26 6 0 0.244982 6.523183 11.605698 27 6 0 -0.115632 7.053176 12.831501 28 6 0 0.219791 8.374862 13.142181 29 6 0 0.916685 9.154821 12.215384 30 6 0 1.272164 8.614033 10.991705 31 6 0 -0.151418 8.928556 14.411429 32 1 0 4.408215 5.522840 0.475165 33 1 0 5.924558 8.892985 2.399445 34 1 0 0.838227 6.466238 4.697959 35 1 0 -0.579180 10.397473 4.425222 36 1 0 3.648576 8.419268 6.691400 37 1 0 0.584084 4.666022 9.389171 38 1 0 -0.022975 5.497315 11.381928 39 1 0 -0.656113 6.448237 13.550084 40 1 0 1.176476 10.179091 12.456438 41 1 0 1.811933 9.211817 10.268422 42 1 0 5.280239 8.255153 4.811204 43 1 0 5.595953 6.520724 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950729 5.293233 0.000000 4 O 2.845952 4.922569 4.201641 0.000000 5 H 3.744694 5.124687 4.313863 0.981547 0.000000 6 N 7.596946 7.037683 4.062938 4.797405 4.076061 7 N 5.585628 6.051321 4.041469 2.740021 1.910636 8 N 5.634112 6.201940 2.977866 2.939054 2.486127 9 N 2.562875 5.662438 5.322116 4.204312 5.168032 10 N 9.352004 11.779291 12.249851 11.749686 12.726853 11 C 6.837592 6.565158 4.513872 4.002517 3.133134 12 C 6.900881 6.791884 3.015779 4.232118 3.728768 13 C 4.671129 6.139142 2.757674 2.414654 2.476554 14 C 3.356180 4.910653 2.958951 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603350 2.806552 3.189199 17 C 4.741179 1.344730 3.989547 4.124538 4.394818 18 C 5.671784 2.401738 3.558696 5.043170 5.339597 19 C 5.857948 3.584032 2.339673 4.857800 5.125712 20 C 5.130547 4.058247 1.353567 3.790960 4.065445 21 C 2.869430 4.874389 3.235868 2.400579 3.214484 22 C 1.743768 5.046637 4.660752 2.909081 3.875541 23 C 1.714927 6.075692 7.056617 4.514658 5.441670 24 C 2.543135 6.206953 6.646972 4.946502 5.920775 25 C 3.989144 7.223066 7.692591 6.401176 7.377799 26 C 4.705533 8.066533 9.026011 7.372918 8.336043 27 C 6.079395 9.152371 10.065486 8.703589 9.673169 28 C 6.767377 9.478903 9.953966 9.170875 10.148371 29 C 6.299370 8.779682 8.768662 8.418920 9.386889 30 C 4.984022 7.642199 7.559859 7.035237 8.002686 31 C 8.196883 10.735243 11.208319 10.596931 11.574289 32 H 7.352853 6.856085 5.488264 4.584326 3.633548 33 H 7.406260 7.251599 2.738695 4.923621 4.573789 34 H 3.017614 2.587183 4.483212 2.439541 2.839297 35 H 6.323626 2.660104 4.490082 6.026422 6.367081 36 H 3.733663 5.620055 3.025155 3.327068 4.060254 37 H 2.444614 6.691400 8.094051 5.282511 6.154464 38 H 4.431330 8.048696 9.365098 7.234495 8.165488 39 H 6.775211 9.892809 11.078168 9.497960 10.455023 40 H 7.123122 9.273943 8.908936 9.031075 9.981136 41 H 4.918674 7.252486 6.638677 6.581633 7.521698 42 H 5.266865 6.498081 2.223527 3.351841 3.512730 43 H 4.665764 6.966123 3.798174 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149521 0.000000 10 N 15.697914 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892774 12.324714 14 C 4.483030 2.890095 2.442430 3.774830 11.368315 15 C 4.963400 3.794778 3.314530 3.603537 10.970623 16 C 5.585583 4.287878 4.230780 4.023355 11.126619 17 C 6.164480 5.232351 5.153827 4.838831 11.390301 18 C 6.426778 5.895000 5.519396 5.128040 11.275627 19 C 5.684563 5.397178 4.753095 5.074069 11.463577 20 C 4.800753 4.314423 3.553018 4.521193 11.461348 21 C 5.792186 4.352714 3.768340 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640515 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051636 11.345192 10.984156 4.878498 3.505834 28 C 13.232063 11.694487 11.183000 5.072195 2.591197 29 C 12.201647 10.805742 10.184600 4.220038 3.506213 30 C 10.874595 9.433755 8.845835 2.835891 4.827376 31 C 14.590997 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345161 14.520327 34 H 5.902523 4.280467 4.497731 4.099274 11.199924 35 H 7.457922 6.976286 6.602809 5.589722 11.059156 36 H 6.045341 4.895754 4.043622 2.567280 9.705363 37 H 10.040527 8.017699 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810066 4.102910 5.626888 39 H 13.959575 12.182854 11.891049 5.843220 3.488421 40 H 12.520679 11.278816 10.552380 4.848626 3.489105 41 H 10.099779 8.806457 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778090 2.083262 5.080777 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143498 2.696362 1.568594 0.000000 16 C 5.114037 5.056295 3.897941 2.589579 1.478078 17 C 5.829820 5.736908 4.983530 3.819726 2.449178 18 C 6.391351 5.868021 5.300521 4.368464 2.816441 19 C 5.870412 4.958928 4.503416 3.885668 2.438438 20 C 4.940310 3.920605 3.176359 2.672753 1.468488 21 C 5.499519 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025020 4.833169 4.740235 25 C 10.210790 9.654776 7.302051 6.185060 5.971849 26 C 11.291935 10.882151 8.500260 7.339172 7.180180 27 C 12.584529 12.072424 9.698302 8.585111 8.353683 28 C 12.902373 12.175167 9.860204 8.844150 8.506485 29 C 11.976985 11.099679 8.855925 7.920909 7.521885 30 C 10.613106 9.796626 7.529120 6.552902 6.196915 31 C 14.298763 13.510443 11.216722 10.236579 9.861779 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431268 34 H 5.195159 5.484126 4.174892 2.766663 2.218302 35 H 7.446398 6.914743 6.345707 5.379092 3.814334 36 H 5.972231 4.901544 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882283 38 H 11.217462 11.003556 8.619523 7.404038 7.348695 39 H 13.432250 13.013716 10.622395 9.482048 9.285709 40 H 12.407169 11.372993 9.224496 8.393382 7.923648 41 H 9.941884 8.980692 6.798065 5.919336 5.502426 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085128 3.663992 2.647630 22 C 3.118187 4.180238 4.713455 4.635761 3.879627 23 C 4.785089 5.671960 6.422386 6.699600 6.157466 24 C 4.860965 5.630491 6.082354 6.238043 5.773444 25 C 6.105727 6.701414 6.967914 7.142122 6.826911 26 C 7.152704 7.720134 8.096562 8.395839 8.116405 27 C 8.357586 8.823724 9.067693 9.361414 9.172613 28 C 8.656091 9.037555 9.059724 9.245413 9.128758 29 C 7.821218 8.191596 8.072411 8.128939 8.010048 30 C 6.520113 6.991647 6.968937 7.001954 6.781275 31 C 10.015419 10.325137 10.263992 10.451450 10.404198 32 H 5.661053 6.307452 6.994113 6.625281 5.796126 33 H 5.513199 6.101504 5.983728 4.897218 3.913709 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397861 4.405515 3.727520 2.718331 37 H 5.621231 6.458013 7.295521 7.673837 7.171086 38 H 7.187429 7.815210 8.373046 8.753664 8.424297 39 H 9.204285 9.662430 9.977082 10.338331 10.159116 40 H 8.325622 8.618049 8.322292 8.283479 8.230926 41 H 5.995400 6.456578 6.291046 6.174192 5.936733 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010079 6.458024 8.786664 8.608775 9.785536 34 H 2.951542 3.071600 4.320590 4.694549 6.028792 35 H 4.933438 5.378260 6.852946 6.430175 7.136736 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351745 43 H 3.058583 4.074479 6.036185 6.089152 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642955 12.775555 11.401224 33 H 11.073782 12.194121 12.174530 11.022704 9.774944 34 H 6.933401 8.210290 8.679297 7.984129 6.664276 35 H 8.200525 9.058959 8.984135 8.029224 7.051726 36 H 6.271357 7.330506 7.305554 6.206341 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740911 9.748212 8.641290 7.375097 43 H 8.490018 9.696159 9.919909 8.982800 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069454 5.609528 6.086299 0.000000 35 H 10.102724 8.014930 6.976093 4.187844 0.000000 36 H 8.619639 6.899849 4.881125 3.960580 5.188717 37 H 6.628214 9.737435 9.759311 5.031187 7.670953 38 H 4.579060 11.772577 11.295518 6.808518 8.527407 39 H 2.673689 14.051950 13.176448 8.977388 9.943113 40 H 2.673785 13.254272 11.195601 8.607770 8.223774 41 H 4.593418 10.782259 8.884601 6.286205 6.423877 42 H 11.050823 5.198769 2.576540 4.790044 6.250705 43 H 11.275520 4.796829 3.545798 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950988 4.298106 0.000000 41 H 4.098350 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882802 10.717894 8.887746 43 H 3.195256 6.906439 8.553792 10.580854 9.396912 41 42 43 41 H 0.000000 42 H 6.536481 0.000000 43 H 7.011944 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813695382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000002 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2220 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2674 2478. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000958 0.000000080 -0.000000519 2 9 0.000000673 0.000001922 -0.000000446 3 9 0.000001196 -0.000000143 0.000000723 4 8 -0.000000414 0.000000021 -0.000000199 5 1 -0.000000369 0.000000117 -0.000000218 6 7 0.000000857 -0.000000113 0.000000490 7 7 0.000000068 -0.000000068 0.000000088 8 7 0.000000443 -0.000000434 0.000000404 9 7 -0.000000293 -0.000000242 -0.000000080 10 7 -0.000000667 -0.000000624 -0.000000091 11 6 0.000000428 0.000000172 0.000000133 12 6 0.000000894 -0.000000384 0.000000536 13 6 0.000000206 -0.000000644 0.000000389 14 6 0.000000046 -0.000000169 0.000000073 15 6 0.000000588 0.000000404 0.000000047 16 6 0.000000304 0.000000904 -0.000000235 17 6 0.000000678 0.000001351 -0.000000223 18 6 0.000001319 0.000001250 0.000000100 19 6 0.000001574 0.000000681 0.000000474 20 6 0.000001150 0.000000409 0.000000366 21 6 0.000000129 -0.000000254 0.000000206 22 6 -0.000000355 -0.000000133 -0.000000067 23 6 -0.000001161 0.000000019 -0.000000583 24 6 -0.000000708 -0.000000151 -0.000000287 25 6 -0.000000703 -0.000000256 -0.000000254 26 6 -0.000001203 -0.000000156 -0.000000504 27 6 -0.000001141 -0.000000229 -0.000000460 28 6 -0.000000691 -0.000000424 -0.000000149 29 6 -0.000000276 -0.000000573 0.000000112 30 6 -0.000000234 -0.000000422 0.000000072 31 6 -0.000000694 -0.000000588 -0.000000137 32 1 0.000000226 0.000000376 -0.000000028 33 1 0.000001247 -0.000000591 0.000000861 34 1 -0.000000089 0.000000906 -0.000000436 35 1 0.000001485 0.000001576 0.000000138 36 1 0.000000358 -0.000000541 0.000000403 37 1 -0.000001548 0.000000138 -0.000000822 38 1 -0.000001533 -0.000000016 -0.000000759 39 1 -0.000001509 -0.000000188 -0.000000676 40 1 0.000000109 -0.000000685 0.000000335 41 1 0.000000081 -0.000000513 0.000000249 42 1 0.000000608 -0.000000807 0.000000636 43 1 -0.000000123 -0.000000978 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000650 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 0.000000025 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 66 67 79 80 98 DE= -4.27D-11 DEPred=-3.25D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00174 0.00210 0.00311 0.00792 Eigenvalues --- 0.01156 0.01360 0.01520 0.01578 0.01809 Eigenvalues --- 0.01827 0.01888 0.01933 0.02032 0.02067 Eigenvalues --- 0.02119 0.02136 0.02162 0.02170 0.02201 Eigenvalues --- 0.02217 0.02228 0.02234 0.02347 0.02375 Eigenvalues --- 0.02418 0.02508 0.02581 0.02604 0.02898 Eigenvalues --- 0.02977 0.03556 0.03865 0.05183 0.05395 Eigenvalues --- 0.05642 0.05834 0.06421 0.06652 0.07053 Eigenvalues --- 0.07501 0.08182 0.09163 0.10310 0.12180 Eigenvalues --- 0.13070 0.14200 0.15079 0.15824 0.15906 Eigenvalues --- 0.15936 0.15986 0.16003 0.16016 0.16089 Eigenvalues --- 0.16387 0.17564 0.19563 0.19702 0.21168 Eigenvalues --- 0.21948 0.22270 0.22617 0.22851 0.23875 Eigenvalues --- 0.24062 0.24233 0.24403 0.24813 0.24972 Eigenvalues --- 0.25196 0.25743 0.26130 0.26759 0.27799 Eigenvalues --- 0.29179 0.29749 0.30779 0.31461 0.32139 Eigenvalues --- 0.33020 0.34005 0.34453 0.34861 0.35005 Eigenvalues --- 0.35197 0.35349 0.35374 0.35436 0.35474 Eigenvalues --- 0.35486 0.35516 0.35643 0.35784 0.35913 Eigenvalues --- 0.36024 0.36110 0.36829 0.39729 0.41979 Eigenvalues --- 0.42738 0.42900 0.43884 0.45987 0.46571 Eigenvalues --- 0.46781 0.47689 0.48055 0.48844 0.49270 Eigenvalues --- 0.50427 0.51046 0.51937 0.52700 0.53847 Eigenvalues --- 0.54352 0.55881 0.57163 0.59470 0.60493 Eigenvalues --- 0.64859 0.67236 1.29673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.13857127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63120 0.36880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00001 3.04040 D55 -2.52423 0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00001 -0.00000 -0.08939 D76 3.02497 0.00000 0.00001 -0.00001 -0.00000 3.02497 D77 1.25000 0.00000 0.00001 -0.00001 -0.00000 1.25000 D78 -1.91883 0.00000 0.00001 -0.00001 -0.00000 -1.91883 D79 -2.68621 0.00000 0.00001 -0.00001 -0.00000 -2.68621 D80 0.42814 0.00000 0.00001 -0.00001 -0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13886 0.00000 0.00001 0.00001 0.00001 3.13887 D86 -0.00275 0.00000 0.00001 0.00001 0.00001 -0.00274 D87 -0.00358 0.00000 0.00001 0.00001 0.00001 -0.00357 D88 3.13799 0.00000 0.00001 0.00001 0.00001 3.13801 D89 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.947263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736373 5.274836 7.320907 2 9 0 -1.123058 7.876807 3.772113 3 9 0 3.835513 9.718891 3.966031 4 8 0 3.139507 5.676843 4.877744 5 1 0 3.375746 5.429608 3.957690 6 7 0 5.315260 7.409268 0.968792 7 7 0 4.492609 6.003540 2.517639 8 7 0 4.995974 7.113671 3.109385 9 7 0 2.017744 7.547259 8.472105 10 7 0 -0.450949 9.375545 15.436312 11 6 0 4.704421 6.230974 1.235749 12 6 0 5.476668 7.937739 2.169081 13 6 0 4.934624 7.259117 4.554451 14 6 0 3.531352 6.986394 5.059809 15 6 0 2.381321 8.044127 4.921553 16 6 0 1.045418 7.519574 4.568107 17 6 0 0.091973 8.346699 4.105579 18 6 0 0.284467 9.777076 4.191871 19 6 0 1.559833 10.217625 4.181932 20 6 0 2.590000 9.395361 4.385758 21 6 0 3.041198 7.614137 6.291960 22 6 0 2.292247 6.927067 7.364075 23 6 0 1.092776 5.481151 8.897039 24 6 0 1.334488 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244992 6.523178 11.605702 27 6 0 -0.115622 7.053172 12.831505 28 6 0 0.219791 8.374862 13.142180 29 6 0 0.916674 9.154824 12.215378 30 6 0 1.272153 8.614037 10.991699 31 6 0 -0.151419 8.928555 14.411427 32 1 0 4.408217 5.522838 0.475165 33 1 0 5.924566 8.892979 2.399445 34 1 0 0.838226 6.466240 4.697954 35 1 0 -0.579177 10.397478 4.425238 36 1 0 3.648576 8.419266 6.691400 37 1 0 0.584075 4.666024 9.389167 38 1 0 -0.022955 5.497307 11.381936 39 1 0 -0.656094 6.448230 13.550092 40 1 0 1.176456 10.179098 12.456428 41 1 0 1.811914 9.211824 10.268412 42 1 0 5.280239 8.255152 4.811203 43 1 0 5.595953 6.520723 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922572 4.201642 0.000000 5 H 3.744694 5.124691 4.313861 0.981546 0.000000 6 N 7.596947 7.037694 4.062936 4.797406 4.076062 7 N 5.585628 6.051327 4.041466 2.740021 1.910636 8 N 5.634113 6.201945 2.977865 2.939053 2.486127 9 N 2.562875 5.662434 5.322121 4.204312 5.168032 10 N 9.352004 11.779282 12.249857 11.749686 12.726852 11 C 6.837592 6.565167 4.513868 4.002517 3.133133 12 C 6.900882 6.791892 3.015778 4.232118 3.728769 13 C 4.671130 6.139145 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958953 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618588 2.337415 3.603348 2.806553 3.189200 17 C 4.741174 1.344730 3.989545 4.124540 4.394821 18 C 5.671778 2.401738 3.558695 5.043172 5.339600 19 C 5.857943 3.584031 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660757 2.909081 3.875541 23 C 1.714927 6.075686 7.056620 4.514658 5.441671 24 C 2.543135 6.206948 6.646977 4.946502 5.920775 25 C 3.989144 7.223060 7.692597 6.401177 7.377799 26 C 4.705533 8.066535 9.026017 7.372918 8.336042 27 C 6.079395 9.152371 10.065493 8.703589 9.673169 28 C 6.767377 9.478895 9.953972 9.170875 10.148371 29 C 6.299370 8.779668 8.768667 8.418920 9.386889 30 C 4.984022 7.642184 7.559863 7.035238 8.002686 31 C 8.196883 10.735235 11.208325 10.596931 11.574288 32 H 7.352853 6.856095 5.488260 4.584326 3.633548 33 H 7.406262 7.251608 2.738697 4.923622 4.573789 34 H 3.017614 2.587183 4.483211 2.439542 2.839296 35 H 6.323617 2.660106 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025162 3.327068 4.060254 37 H 2.444614 6.691392 8.094054 5.282511 6.154464 38 H 4.431329 8.048705 9.365105 7.234495 8.165487 39 H 6.775211 9.892814 11.078176 9.497960 10.455023 40 H 7.123122 9.273923 8.908941 9.031075 9.981137 41 H 4.918675 7.252464 6.638680 6.581633 7.521698 42 H 5.266867 6.498081 2.223529 3.351841 3.512731 43 H 4.665765 6.966126 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890094 2.442430 3.774830 11.368315 15 C 4.963403 3.794778 3.314530 3.603538 10.970623 16 C 5.585588 4.287879 4.230782 4.023355 11.126618 17 C 6.164490 5.232356 5.153831 4.838827 11.390294 18 C 6.426790 5.895005 5.519401 5.128034 11.275615 19 C 5.684573 5.397181 4.753099 5.074064 11.463569 20 C 4.800757 4.314423 3.553019 4.521193 11.461348 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045156 9.752328 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805741 10.184601 4.220038 3.506212 30 C 10.874597 9.433755 8.845836 2.835891 4.827375 31 C 14.590999 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902524 4.280465 4.497731 4.099278 11.199926 35 H 7.457936 6.976291 6.602814 5.589711 11.059137 36 H 6.045343 4.895754 4.043622 2.567279 9.705363 37 H 10.040528 8.017698 8.055525 3.346330 7.734263 38 H 11.856884 9.961042 9.810065 4.102910 5.626888 39 H 13.959576 12.182853 11.891048 5.843220 3.488421 40 H 12.520681 11.278816 10.552382 4.848626 3.489104 41 H 10.099781 8.806457 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124138 43 H 4.151366 2.778092 2.083262 5.080775 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478079 17 C 5.829828 5.736916 4.983531 3.819726 2.449179 18 C 6.391361 5.868031 5.300522 4.368464 2.816441 19 C 5.870419 4.958936 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064572 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654778 7.302051 6.185060 5.971850 26 C 11.291935 10.882152 8.500258 7.339172 7.180183 27 C 12.584529 12.072425 9.698300 8.585111 8.353685 28 C 12.902374 12.175168 9.860204 8.844151 8.506486 29 C 11.976985 11.099681 8.855926 7.920909 7.521883 30 C 10.613106 9.796628 7.529121 6.552902 6.196913 31 C 14.298763 13.510445 11.216721 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446409 6.914754 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882282 38 H 11.217462 11.003557 8.619519 7.404038 7.348700 39 H 13.432251 13.013716 10.622392 9.482048 9.285713 40 H 12.407170 11.372995 9.224498 8.393383 7.923645 41 H 9.941884 8.980695 6.798068 5.919337 5.502421 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118187 4.180234 4.713450 4.635756 3.879627 23 C 4.785088 5.671954 6.422378 6.699594 6.157465 24 C 4.860965 5.630486 6.082347 6.238037 5.773444 25 C 6.105727 6.701409 6.967905 7.142116 6.826911 26 C 7.152708 7.720135 8.096561 8.395838 8.116408 27 C 8.357589 8.823724 9.067690 9.361412 9.172615 28 C 8.656090 9.037549 9.059713 9.245406 9.128758 29 C 7.821213 8.191584 8.072394 8.128927 8.010045 30 C 6.520107 6.991635 6.968920 7.001942 6.781272 31 C 10.015418 10.325130 10.263981 10.451443 10.404197 32 H 5.661055 6.307460 6.994123 6.625288 5.796128 33 H 5.513204 6.101512 5.983739 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621228 6.458006 7.295513 7.673830 7.171085 38 H 7.187437 7.815217 8.373050 8.753667 8.424302 39 H 9.204291 9.662433 9.977082 10.338331 10.159120 40 H 8.325615 8.618032 8.322270 8.283463 8.230921 41 H 5.995390 6.456559 6.291021 6.174174 5.936726 42 H 4.305099 5.236830 5.259045 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010081 6.458026 8.786666 8.608777 9.785538 34 H 2.951543 3.071602 4.320591 4.694551 6.028795 35 H 4.933432 5.378251 6.852934 6.430162 7.136722 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351744 43 H 3.058582 4.074478 6.036186 6.089151 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925686 13.247120 13.642955 12.775555 11.401224 33 H 11.073783 12.194123 12.174533 11.022707 9.774947 34 H 6.933408 8.210296 8.679300 7.984128 6.664274 35 H 8.200519 9.058950 8.984119 8.029199 7.051702 36 H 6.271355 7.330504 7.305553 6.206341 4.917103 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740909 9.748212 8.641291 7.375099 43 H 8.490013 9.696155 9.919907 8.982801 7.668597 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069456 5.609527 6.086301 0.000000 35 H 10.102706 8.014942 6.976104 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960582 5.188710 37 H 6.628214 9.737434 9.759314 5.031187 7.670939 38 H 4.579060 11.772578 11.295518 6.808530 8.527409 39 H 2.673688 14.051950 13.176449 8.977397 9.943109 40 H 2.673785 13.254271 11.195604 8.607766 8.223743 41 H 4.593418 10.782258 8.884605 6.286199 6.423844 42 H 11.050823 5.198768 2.576540 4.790043 6.250702 43 H 11.275518 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334076 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882798 10.717891 8.887748 43 H 3.195254 6.906441 8.553784 10.580848 9.396915 41 42 43 41 H 0.000000 42 H 6.536484 0.000000 43 H 7.011949 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814040702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 422. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 1533. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 0.000000068 -0.000000539 2 9 0.000000612 0.000001887 -0.000000479 3 9 0.000001281 -0.000000089 0.000000715 4 8 -0.000000449 0.000000035 -0.000000195 5 1 -0.000000353 0.000000116 -0.000000219 6 7 0.000000848 -0.000000116 0.000000501 7 7 0.000000123 -0.000000089 0.000000044 8 7 0.000000471 -0.000000360 0.000000390 9 7 -0.000000345 -0.000000247 -0.000000048 10 7 -0.000000634 -0.000000710 -0.000000202 11 6 0.000000362 0.000000106 0.000000094 12 6 0.000000904 -0.000000361 0.000000621 13 6 0.000000216 -0.000000618 0.000000380 14 6 0.000000089 -0.000000195 0.000000119 15 6 0.000000448 0.000000367 0.000000045 16 6 0.000000364 0.000000875 -0.000000179 17 6 0.000000752 0.000001458 -0.000000186 18 6 0.000001308 0.000001131 0.000000128 19 6 0.000001515 0.000000827 0.000000372 20 6 0.000001115 0.000000320 0.000000451 21 6 0.000000146 -0.000000291 0.000000205 22 6 -0.000000364 -0.000000140 -0.000000081 23 6 -0.000001142 0.000000052 -0.000000572 24 6 -0.000000696 -0.000000125 -0.000000295 25 6 -0.000000713 -0.000000248 -0.000000244 26 6 -0.000001198 -0.000000132 -0.000000563 27 6 -0.000001193 -0.000000347 -0.000000524 28 6 -0.000000685 -0.000000492 -0.000000211 29 6 -0.000000174 -0.000000507 0.000000035 30 6 -0.000000216 -0.000000490 0.000000049 31 6 -0.000000767 -0.000000384 0.000000171 32 1 0.000000228 0.000000369 -0.000000044 33 1 0.000001240 -0.000000596 0.000000855 34 1 -0.000000093 0.000000943 -0.000000421 35 1 0.000001501 0.000001587 0.000000081 36 1 0.000000364 -0.000000528 0.000000384 37 1 -0.000001536 0.000000131 -0.000000827 38 1 -0.000001575 0.000000010 -0.000000770 39 1 -0.000001556 -0.000000173 -0.000000668 40 1 0.000000147 -0.000000688 0.000000372 41 1 0.000000112 -0.000000528 0.000000277 42 1 0.000000612 -0.000000827 0.000000644 43 1 -0.000000115 -0.000000999 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000038 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 66 67 79 80 99 DE= 5.00D-12 DEPred=-2.95D-12 R=-1.70D+00 Trust test=-1.70D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00047 0.00159 0.00199 0.00264 0.00642 Eigenvalues --- 0.01065 0.01292 0.01508 0.01560 0.01665 Eigenvalues --- 0.01824 0.01864 0.01909 0.01946 0.02059 Eigenvalues --- 0.02118 0.02128 0.02163 0.02170 0.02197 Eigenvalues --- 0.02209 0.02222 0.02234 0.02327 0.02361 Eigenvalues --- 0.02384 0.02468 0.02555 0.02594 0.02659 Eigenvalues --- 0.02910 0.03401 0.03867 0.05179 0.05430 Eigenvalues --- 0.05660 0.05891 0.06445 0.06664 0.06972 Eigenvalues --- 0.07553 0.08874 0.09154 0.10304 0.12088 Eigenvalues --- 0.12922 0.14333 0.14931 0.15831 0.15901 Eigenvalues --- 0.15938 0.15970 0.16003 0.16015 0.16079 Eigenvalues --- 0.16473 0.17608 0.19444 0.19789 0.21229 Eigenvalues --- 0.21925 0.22263 0.22558 0.22867 0.23870 Eigenvalues --- 0.24003 0.24223 0.24309 0.24549 0.24972 Eigenvalues --- 0.25169 0.25936 0.25988 0.26537 0.27790 Eigenvalues --- 0.29090 0.29543 0.30504 0.31397 0.32224 Eigenvalues --- 0.32987 0.34202 0.34422 0.34853 0.35010 Eigenvalues --- 0.35205 0.35311 0.35363 0.35428 0.35474 Eigenvalues --- 0.35494 0.35515 0.35632 0.35767 0.35869 Eigenvalues --- 0.36027 0.36111 0.37327 0.39667 0.42141 Eigenvalues --- 0.42747 0.43299 0.45354 0.45972 0.46311 Eigenvalues --- 0.46707 0.47486 0.47952 0.48740 0.49033 Eigenvalues --- 0.49938 0.51040 0.51797 0.52750 0.53956 Eigenvalues --- 0.54339 0.55960 0.57092 0.59413 0.60740 Eigenvalues --- 0.64851 0.69084 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.04916723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22454 0.77546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 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-2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00001 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.964440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736409 5.274823 7.320920 2 9 0 -1.123057 7.876820 3.772140 3 9 0 3.835521 9.718890 3.966038 4 8 0 3.139508 5.676842 4.877741 5 1 0 3.375745 5.429606 3.957687 6 7 0 5.315235 7.409272 0.968780 7 7 0 4.492602 6.003537 2.517631 8 7 0 4.995968 7.113669 3.109376 9 7 0 2.017751 7.547256 8.472105 10 7 0 -0.450992 9.375557 15.436290 11 6 0 4.704401 6.230975 1.235740 12 6 0 5.476651 7.937740 2.169069 13 6 0 4.934627 7.259110 4.554442 14 6 0 3.531358 6.986391 5.059807 15 6 0 2.381328 8.044127 4.921559 16 6 0 1.045422 7.519578 4.568120 17 6 0 0.091977 8.346708 4.105599 18 6 0 0.284477 9.777084 4.191894 19 6 0 1.559843 10.217630 4.181948 20 6 0 2.590009 9.395362 4.385768 21 6 0 3.041212 7.614132 6.291962 22 6 0 2.292264 6.927061 7.364080 23 6 0 1.092808 5.481139 8.897049 24 6 0 1.334503 6.743295 9.357976 25 6 0 0.942935 7.293598 10.668788 26 6 0 0.244990 6.523178 11.605697 27 6 0 -0.115635 7.053176 12.831496 28 6 0 0.219772 8.374867 13.142168 29 6 0 0.916662 9.154828 12.215370 30 6 0 1.272152 8.614036 10.991696 31 6 0 -0.151451 8.928565 14.411410 32 1 0 4.408192 5.522840 0.475156 33 1 0 5.924547 8.892982 2.399432 34 1 0 0.838228 6.466245 4.697967 35 1 0 -0.579164 10.397488 4.425268 36 1 0 3.648593 8.419260 6.691400 37 1 0 0.584117 4.666009 9.389182 38 1 0 -0.022955 5.497306 11.381932 39 1 0 -0.656113 6.448235 13.550080 40 1 0 1.176439 10.179102 12.456418 41 1 0 1.811918 9.211822 10.268411 42 1 0 5.280249 8.255143 4.811195 43 1 0 5.595956 6.520712 5.014211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247930 0.000000 3 F 5.950733 5.293233 0.000000 4 O 2.845949 4.922572 4.201641 0.000000 5 H 3.744692 5.124695 4.313863 0.981546 0.000000 6 N 7.596943 7.037686 4.062935 4.797403 4.076059 7 N 5.585625 6.051331 4.041471 2.740021 1.910635 8 N 5.634108 6.201945 2.977866 2.939053 2.486125 9 N 2.562875 5.662416 5.322116 4.204312 5.168032 10 N 9.352004 11.779231 12.249847 11.749687 12.726853 11 C 6.837589 6.565166 4.513871 4.002515 3.133132 12 C 6.900877 6.791885 3.015775 4.232116 3.728766 13 C 4.671124 6.139145 2.757674 2.414653 2.476553 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720470 3.691866 2.415063 2.486120 2.958654 16 C 3.618604 2.337415 3.603349 2.806553 3.189203 17 C 4.741193 1.344730 3.989547 4.124540 4.394825 18 C 5.671795 2.401738 3.558696 5.043171 5.339602 19 C 5.857956 3.584032 2.339673 4.857800 5.125715 20 C 5.130554 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235870 2.400579 3.214484 22 C 1.743768 5.046632 4.660755 2.909080 3.875540 23 C 1.714927 6.075693 7.056620 4.514656 5.441669 24 C 2.543135 6.206935 6.646973 4.946501 5.920775 25 C 3.989144 7.223034 7.692591 6.401176 7.377798 26 C 4.705533 8.066506 9.026011 7.372917 8.336042 27 C 6.079396 9.152333 10.065486 8.703589 9.673169 28 C 6.767377 9.478854 9.953964 9.170875 10.148371 29 C 6.299370 8.779629 8.768659 8.418921 9.386889 30 C 4.984022 7.642153 7.559857 7.035238 8.002686 31 C 8.196883 10.735187 11.208316 10.596931 11.574288 32 H 7.352851 6.856096 5.488264 4.584325 3.633547 33 H 7.406255 7.251596 2.738688 4.923619 4.573786 34 H 3.017631 2.587183 4.483212 2.439542 2.839300 35 H 6.323636 2.660106 4.490082 6.026421 6.367086 36 H 3.733661 5.620050 3.025158 3.327069 4.060254 37 H 2.444614 6.691406 8.094055 5.282509 6.154462 38 H 4.431330 8.048680 9.365100 7.234494 8.165486 39 H 6.775211 9.892775 11.078168 9.497960 10.455022 40 H 7.123122 9.273881 8.908932 9.031076 9.981137 41 H 4.918675 7.252437 6.638674 6.581633 7.521698 42 H 5.266861 6.498083 2.223529 3.351841 3.512729 43 H 4.665753 6.966126 3.798175 2.600938 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630514 6.149523 0.000000 10 N 15.697913 14.237324 13.665223 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200328 14.602172 13 C 3.608930 2.433197 1.453661 4.892778 12.324726 14 C 4.483029 2.890096 2.442430 3.774831 11.368316 15 C 4.963397 3.794780 3.314528 3.603532 10.970611 16 C 5.585580 4.287882 4.230781 4.023343 11.126592 17 C 6.164482 5.232360 5.153830 4.838812 11.390255 18 C 6.426782 5.895009 5.519400 5.128019 11.275574 19 C 5.684566 5.397185 4.753098 5.074053 11.463540 20 C 4.800752 4.314426 3.553019 4.521186 11.461331 21 C 5.792186 4.352715 3.768341 2.409350 9.945694 22 C 7.090185 5.402078 5.044536 1.299122 8.870241 23 C 9.187167 7.247653 7.169168 2.303245 7.766047 24 C 9.309584 7.570413 7.251793 1.377661 6.860226 25 C 10.640514 8.983638 8.579287 2.458656 5.385783 26 C 11.816791 10.045157 9.752330 3.743103 4.826375 27 C 13.051634 11.345193 10.984159 4.878498 3.505834 28 C 13.232063 11.694489 11.183005 5.072195 2.591197 29 C 12.201647 10.805745 10.184606 4.220038 3.506212 30 C 10.874595 9.433758 8.845840 2.835891 4.827376 31 C 14.590997 13.099046 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195389 33 H 2.149283 3.226969 2.128905 7.345161 14.520333 34 H 5.902518 4.280469 4.497730 4.099265 11.199901 35 H 7.457927 6.976295 6.602813 5.589694 11.059086 36 H 6.045341 4.895755 4.043623 2.567284 9.705369 37 H 10.040524 8.017696 8.055521 3.346330 7.734263 38 H 11.856880 9.961042 9.810066 4.102910 5.626888 39 H 13.959573 12.182855 11.891052 5.843220 3.488421 40 H 12.520680 11.278820 10.552388 4.848626 3.489105 41 H 10.099779 8.806461 8.111239 2.457613 5.643983 42 H 3.934574 3.309162 2.068809 4.954519 12.124153 43 H 4.151367 2.778088 2.083262 5.080785 12.382869 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070648 3.611869 1.516224 0.000000 15 C 4.719052 4.143494 2.696361 1.568593 0.000000 16 C 5.114038 5.056292 3.897941 2.589579 1.478078 17 C 5.829826 5.736908 4.983531 3.819726 2.449178 18 C 6.391359 5.868022 5.300522 4.368464 2.816441 19 C 5.870418 4.958928 4.503416 3.885667 2.438437 20 C 4.940312 3.920602 3.176359 2.672753 1.468488 21 C 5.499519 4.799410 2.594232 1.467143 1.580616 22 C 6.622650 6.176563 3.871228 2.616972 2.687317 23 C 8.503030 8.397541 6.064569 4.789231 4.902419 24 C 8.808485 8.382391 6.025023 4.833169 4.740232 25 C 10.210788 9.654777 7.302057 6.185061 5.971843 26 C 11.291933 10.882151 8.500265 7.339173 7.180176 27 C 12.584527 12.072425 9.698308 8.585112 8.353676 28 C 12.902372 12.175170 9.860214 8.844152 8.506476 29 C 11.976985 11.099683 8.855936 7.920911 7.521873 30 C 10.613105 9.796629 7.529130 6.552903 6.196905 31 C 14.298762 13.510447 11.216733 10.236581 9.861768 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879852 4.054632 4.431262 34 H 5.195158 5.484122 4.174892 2.766664 2.218302 35 H 7.446408 6.914745 6.345707 5.379090 3.814332 36 H 5.972232 4.901545 2.750714 2.174616 2.208851 37 H 9.268467 9.315103 7.001844 5.728340 5.882287 38 H 11.217459 11.003555 8.619525 7.404038 7.348694 39 H 13.432248 13.013717 10.622401 9.482049 9.285703 40 H 12.407170 11.372998 9.224509 8.393384 7.923635 41 H 9.941884 8.980696 6.798076 5.919338 5.502414 42 H 4.148824 2.668361 1.085107 2.174893 2.908685 43 H 3.893027 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647629 22 C 3.118186 4.180234 4.713449 4.635757 3.879626 23 C 4.785093 5.671961 6.422385 6.699600 6.157468 24 C 4.860958 5.630476 6.082338 6.238032 5.773440 25 C 6.105713 6.701389 6.967885 7.142103 6.826903 26 C 7.152692 7.720113 8.096538 8.395824 8.116399 27 C 8.357570 8.823695 9.067661 9.361392 9.172604 28 C 8.656069 9.037517 9.059680 9.245383 9.128744 29 C 7.821193 8.191553 8.072361 8.128905 8.010032 30 C 6.520091 6.991610 6.968895 7.001924 6.781261 31 C 10.015394 10.325094 10.263943 10.451416 10.404182 32 H 5.661054 6.307460 6.994124 6.625289 5.796129 33 H 5.513194 6.101499 5.983724 4.897213 3.913702 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477678 4.397857 4.405507 3.727513 2.718329 37 H 5.621237 6.458018 7.295524 7.673840 7.171090 38 H 7.187424 7.815198 8.373032 8.753655 8.424294 39 H 9.204271 9.662404 9.977053 10.338311 10.159108 40 H 8.325593 8.617999 8.322234 8.283438 8.230907 41 H 5.995375 6.456537 6.290998 6.174157 5.936716 42 H 4.305101 5.236832 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342088 9.051066 9.478479 10.911175 33 H 5.010078 6.458022 8.786661 8.608775 9.785538 34 H 2.951543 3.071601 4.320595 4.694543 6.028780 35 H 4.933431 5.378250 6.852941 6.430152 7.136698 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759865 4.148382 6.474872 6.207078 7.351752 43 H 3.058584 4.074480 6.036182 6.089156 7.363573 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925682 13.247116 13.642952 12.775553 11.401222 33 H 11.073783 12.194124 12.174535 11.022710 9.774948 34 H 6.933391 8.210276 8.679278 7.984108 6.664258 35 H 8.200492 9.058915 8.984077 8.029158 7.051670 36 H 6.271360 7.330509 7.305559 6.206347 4.917108 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740919 9.748224 8.641303 7.375109 43 H 8.490026 9.696171 9.919926 8.982820 7.668612 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069432 5.609526 6.086293 0.000000 35 H 10.102658 8.014943 6.976089 4.187844 0.000000 36 H 8.619645 6.899850 4.881125 3.960580 5.188706 37 H 6.628215 9.737431 9.759308 5.031195 7.670953 38 H 4.579060 11.772574 11.295518 6.808515 8.527387 39 H 2.673689 14.051946 13.176450 8.977376 9.943073 40 H 2.673785 13.254269 11.195607 8.607745 8.223698 41 H 4.593418 10.782257 8.884606 6.286184 6.423814 42 H 11.050836 5.198769 2.576541 4.790044 6.250704 43 H 11.275540 4.796827 3.545801 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514908 6.336639 4.950988 4.298106 0.000000 41 H 4.098357 4.790089 4.290025 4.949539 2.475246 42 H 2.494876 7.476195 8.882805 10.717901 8.887762 43 H 3.195258 6.906434 8.553794 10.580864 9.396936 41 42 43 41 H 0.000000 42 H 6.536494 0.000000 43 H 7.011964 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818206547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000020 -0.000009 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001017 0.000000161 -0.000000537 2 9 0.000000630 0.000001920 -0.000000513 3 9 0.000001431 -0.000000039 0.000000609 4 8 -0.000000393 0.000000066 -0.000000153 5 1 -0.000000385 0.000000112 -0.000000266 6 7 0.000000983 -0.000000107 0.000000593 7 7 -0.000000046 -0.000000073 0.000000036 8 7 0.000000421 -0.000000415 0.000000331 9 7 -0.000000080 -0.000000280 0.000000005 10 7 -0.000000658 -0.000000588 0.000000045 11 6 0.000000434 0.000000110 0.000000153 12 6 0.000000882 -0.000000272 0.000000472 13 6 0.000000278 -0.000000623 0.000000395 14 6 0.000000050 -0.000000336 0.000000154 15 6 0.000000389 0.000000245 0.000000349 16 6 0.000000329 0.000000882 -0.000000189 17 6 0.000000796 0.000001282 -0.000000142 18 6 0.000001298 0.000001367 0.000000105 19 6 0.000001227 0.000000873 0.000000376 20 6 0.000001225 0.000000200 0.000000529 21 6 0.000000126 -0.000000124 -0.000000073 22 6 -0.000000413 -0.000000128 -0.000000160 23 6 -0.000001229 0.000000040 -0.000000625 24 6 -0.000000761 -0.000000177 -0.000000286 25 6 -0.000000775 -0.000000253 -0.000000269 26 6 -0.000001178 -0.000000172 -0.000000495 27 6 -0.000001180 -0.000000276 -0.000000477 28 6 -0.000000672 -0.000000412 -0.000000161 29 6 -0.000000210 -0.000000551 0.000000106 30 6 -0.000000298 -0.000000391 0.000000059 31 6 -0.000000663 -0.000000632 -0.000000239 32 1 0.000000244 0.000000345 -0.000000020 33 1 0.000001266 -0.000000627 0.000000881 34 1 -0.000000063 0.000000976 -0.000000424 35 1 0.000001520 0.000001521 0.000000049 36 1 0.000000404 -0.000000604 0.000000436 37 1 -0.000001582 0.000000155 -0.000000816 38 1 -0.000001545 -0.000000017 -0.000000764 39 1 -0.000001501 -0.000000188 -0.000000675 40 1 0.000000144 -0.000000700 0.000000351 41 1 0.000000094 -0.000000512 0.000000258 42 1 0.000000588 -0.000000799 0.000000622 43 1 -0.000000109 -0.000000961 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000074 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 66 67 79 80 100 DE= 8.19D-12 DEPred=-1.96D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00176 0.00255 0.00290 0.00864 Eigenvalues --- 0.01129 0.01346 0.01505 0.01575 0.01802 Eigenvalues --- 0.01813 0.01880 0.01917 0.02025 0.02095 Eigenvalues --- 0.02123 0.02136 0.02170 0.02198 0.02203 Eigenvalues --- 0.02215 0.02224 0.02234 0.02334 0.02383 Eigenvalues --- 0.02388 0.02505 0.02578 0.02599 0.02780 Eigenvalues --- 0.02951 0.03623 0.03993 0.05243 0.05316 Eigenvalues --- 0.05651 0.05857 0.06472 0.06671 0.07061 Eigenvalues --- 0.07540 0.08428 0.09099 0.10178 0.12186 Eigenvalues --- 0.13036 0.14054 0.15037 0.15830 0.15896 Eigenvalues --- 0.15933 0.15985 0.16003 0.16016 0.16092 Eigenvalues --- 0.16404 0.17528 0.19565 0.19763 0.21266 Eigenvalues --- 0.21952 0.22240 0.22573 0.22870 0.23882 Eigenvalues --- 0.24042 0.24236 0.24393 0.24687 0.24974 Eigenvalues --- 0.25197 0.25757 0.26051 0.26878 0.27848 Eigenvalues --- 0.29094 0.29685 0.30814 0.31382 0.32073 Eigenvalues --- 0.32999 0.34215 0.34429 0.34870 0.35015 Eigenvalues --- 0.35166 0.35328 0.35361 0.35426 0.35475 Eigenvalues --- 0.35497 0.35521 0.35645 0.35783 0.35875 Eigenvalues --- 0.36027 0.36107 0.36989 0.39788 0.41987 Eigenvalues --- 0.42501 0.42758 0.44248 0.45960 0.46487 Eigenvalues --- 0.46761 0.47544 0.47983 0.48658 0.49247 Eigenvalues --- 0.50340 0.51084 0.51914 0.52608 0.53723 Eigenvalues --- 0.54441 0.55992 0.57168 0.59551 0.60654 Eigenvalues --- 0.64835 0.68111 1.27586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.22293745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82189 0.17811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 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2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 -0.00000 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0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00001 -0.00000 1.18737 D58 -2.08269 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00000 -0.00006 -0.00006 -0.08943 D76 3.02498 -0.00000 -0.00000 -0.00006 -0.00006 3.02492 D77 1.25002 -0.00000 -0.00000 -0.00006 -0.00006 1.24996 D78 -1.91881 -0.00000 -0.00000 -0.00005 -0.00006 -1.91887 D79 -2.68620 -0.00000 -0.00000 -0.00005 -0.00006 -2.68625 D80 0.42816 -0.00000 -0.00000 -0.00005 -0.00005 0.42810 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13886 0.00000 0.00000 -0.00001 -0.00000 3.13885 D86 -0.00275 0.00000 0.00000 -0.00001 -0.00001 -0.00276 D87 -0.00358 0.00000 0.00000 -0.00001 -0.00001 -0.00359 D88 3.13800 -0.00000 0.00000 -0.00001 -0.00001 3.13799 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D90 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.340980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736305 5.274865 7.320886 2 9 0 -1.123056 7.876759 3.772021 3 9 0 3.835491 9.718901 3.966030 4 8 0 3.139507 5.676851 4.877756 5 1 0 3.375759 5.429610 3.957707 6 7 0 5.315302 7.409266 0.968820 7 7 0 4.492641 6.003542 2.517665 8 7 0 4.995986 7.113682 3.109411 9 7 0 2.017721 7.547271 8.472104 10 7 0 -0.450848 9.375510 15.436367 11 6 0 4.704470 6.230967 1.235777 12 6 0 5.476687 7.937747 2.169108 13 6 0 4.934614 7.259138 4.554474 14 6 0 3.531338 6.986408 5.059814 15 6 0 2.381297 8.044127 4.921532 16 6 0 1.045407 7.519557 4.568064 17 6 0 0.091963 8.346668 4.105509 18 6 0 0.284439 9.777048 4.191795 19 6 0 1.559800 10.217611 4.181878 20 6 0 2.589972 9.395360 4.385733 21 6 0 3.041159 7.614156 6.291953 22 6 0 2.292206 6.927086 7.364067 23 6 0 1.092721 5.481174 8.897024 24 6 0 1.334458 6.743315 9.357969 25 6 0 0.942925 7.293606 10.668797 26 6 0 0.244964 6.523192 11.605699 27 6 0 -0.115623 7.053176 12.831514 28 6 0 0.219839 8.374848 13.142211 29 6 0 0.916743 9.154803 12.215419 30 6 0 1.272196 8.614025 10.991728 31 6 0 -0.151342 8.928531 14.411472 32 1 0 4.408283 5.522823 0.475193 33 1 0 5.924572 8.892993 2.399471 34 1 0 0.838224 6.466221 4.697913 35 1 0 -0.579216 10.397442 4.425140 36 1 0 3.648523 8.419296 6.691394 37 1 0 0.584014 4.666049 9.389149 38 1 0 -0.023023 5.497335 11.381915 39 1 0 -0.656112 6.448240 13.550093 40 1 0 1.176563 10.179063 12.456486 41 1 0 1.811973 9.211806 10.268448 42 1 0 5.280218 8.255177 4.811224 43 1 0 5.595942 6.520753 5.014265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247880 0.000000 3 F 5.950722 5.293232 0.000000 4 O 2.845954 4.922569 4.201643 0.000000 5 H 3.744694 5.124681 4.313865 0.981546 0.000000 6 N 7.596949 7.037680 4.062945 4.797408 4.076065 7 N 5.585633 6.051314 4.041472 2.740023 1.910639 8 N 5.634119 6.201936 2.977870 2.939055 2.486129 9 N 2.562875 5.662492 5.322121 4.204309 5.168030 10 N 9.352003 11.779435 12.249868 11.749681 12.726849 11 C 6.837594 6.565152 4.513877 4.002520 3.133137 12 C 6.900886 6.791881 3.015786 4.232120 3.728771 13 C 4.671141 6.139141 2.757675 2.414654 2.476556 14 C 3.356184 4.910653 2.958951 1.378991 1.913756 15 C 3.720447 3.691866 2.415063 2.486120 2.958650 16 C 3.618565 2.337415 3.603349 2.806551 3.189193 17 C 4.741148 1.344730 3.989546 4.124538 4.394814 18 C 5.671752 2.401738 3.558696 5.043170 5.339594 19 C 5.857923 3.584031 2.339673 4.857799 5.125710 20 C 5.130532 4.058247 1.353567 3.790961 4.065444 21 C 2.869431 4.874392 3.235866 2.400578 3.214483 22 C 1.743768 5.046650 4.660752 2.909080 3.875539 23 C 1.714927 6.075702 7.056615 4.514658 5.441670 24 C 2.543135 6.207003 6.646975 4.946499 5.920774 25 C 3.989144 7.223147 7.692599 6.401173 7.377797 26 C 4.705532 8.066606 9.026016 7.372915 8.336041 27 C 6.079395 9.152465 10.065495 8.703586 9.673167 28 C 6.767377 9.479025 9.953980 9.170870 10.148368 29 C 6.299369 8.779814 8.768678 8.418914 9.386886 30 C 4.984021 7.642314 7.559872 7.035232 8.002683 31 C 8.196883 10.735379 11.208335 10.596926 11.574285 32 H 7.352854 6.856078 5.488269 4.584330 3.633552 33 H 7.406266 7.251599 2.738703 4.923623 4.573792 34 H 3.017593 2.587182 4.483211 2.439539 2.839287 35 H 6.323589 2.660107 4.490082 6.026420 6.367077 36 H 3.733669 5.620057 3.025151 3.327068 4.060254 37 H 2.444614 6.691402 8.094048 5.282511 6.154464 38 H 4.431329 8.048740 9.365100 7.234494 8.165486 39 H 6.775211 9.892896 11.078176 9.497957 10.455021 40 H 7.123121 9.274092 8.908956 9.031069 9.981133 41 H 4.918674 7.252607 6.638693 6.581627 7.521694 42 H 5.266877 6.498081 2.223528 3.351841 3.512732 43 H 4.665784 6.966122 3.798175 2.600938 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630511 6.149516 0.000000 10 N 15.697915 14.237314 13.665201 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200325 14.602158 13 C 3.608930 2.433198 1.453661 4.892761 12.324684 14 C 4.483031 2.890095 2.442430 3.774828 11.368310 15 C 4.963403 3.794778 3.314530 3.603556 10.970660 16 C 5.585582 4.287873 4.230777 4.023394 11.126696 17 C 6.164480 5.232347 5.153825 4.838877 11.390413 18 C 6.426783 5.894999 5.519397 5.128081 11.275739 19 C 5.684570 5.397178 4.753097 5.074096 11.463654 20 C 4.800759 4.314424 3.553020 4.521210 11.461392 21 C 5.792188 4.352715 3.768341 2.409349 9.945693 22 C 7.090189 5.402078 5.044535 1.299122 8.870241 23 C 9.187172 7.247657 7.169172 2.303245 7.766046 24 C 9.309588 7.570412 7.251788 1.377661 6.860226 25 C 10.640517 8.983635 8.579277 2.458656 5.385783 26 C 11.816795 10.045155 9.752322 3.743103 4.826375 27 C 13.051638 11.345189 10.984147 4.878497 3.505834 28 C 13.232065 11.694482 11.182987 5.072195 2.591197 29 C 12.201647 10.805735 10.184585 4.220037 3.506213 30 C 10.874596 9.433750 8.845822 2.835891 4.827376 31 C 14.590999 13.099037 12.550906 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195403 33 H 2.149284 3.226969 2.128905 7.345157 14.520313 34 H 5.902516 4.280458 4.497725 4.099317 11.200003 35 H 7.457928 6.976285 6.602810 5.589765 11.059292 36 H 6.045342 4.895755 4.043623 2.567269 9.705347 37 H 10.040530 8.017701 8.055526 3.346330 7.734262 38 H 11.856885 9.961043 9.810064 4.102910 5.626888 39 H 13.959577 12.182852 11.891042 5.843220 3.488420 40 H 12.520679 11.278808 10.552363 4.848626 3.489105 41 H 10.099779 8.806451 8.111219 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954499 12.124105 43 H 4.151365 2.778091 2.083262 5.080754 12.382792 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696362 1.568593 0.000000 16 C 5.114033 5.056295 3.897940 2.589579 1.478079 17 C 5.829818 5.736909 4.983529 3.819726 2.449179 18 C 6.391353 5.868026 5.300522 4.368464 2.816442 19 C 5.870416 4.958934 4.503416 3.885666 2.438437 20 C 4.940314 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594232 1.467143 1.580615 22 C 6.622653 6.176565 3.871225 2.616972 2.687320 23 C 8.503036 8.397545 6.064572 4.789233 4.902417 24 C 8.808489 8.382390 6.025011 4.833168 4.740248 25 C 10.210792 9.654772 7.302035 6.185057 5.971871 26 C 11.291938 10.882148 8.500247 7.339170 7.180198 27 C 12.584532 12.072419 9.698283 8.585109 8.353706 28 C 12.902376 12.175159 9.860179 8.844146 8.506517 29 C 11.976987 11.099670 8.855897 7.920904 7.521921 30 C 10.613108 9.796619 7.529095 6.552897 6.196948 31 C 14.298765 13.510435 11.216694 10.236575 9.861814 32 H 1.080594 3.137306 4.464566 4.891816 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195150 5.484121 4.174889 2.766664 2.218303 35 H 7.446401 6.914748 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750713 2.174615 2.208851 37 H 9.268473 9.315108 7.001850 5.728343 5.882281 38 H 11.217465 11.003556 8.619516 7.404038 7.348704 39 H 13.432253 13.013712 10.622379 9.482046 9.285730 40 H 12.407171 11.372982 9.224462 8.393376 7.923690 41 H 9.941885 8.980683 6.798036 5.919331 5.502464 42 H 4.148823 2.668360 1.085107 2.174892 2.908686 43 H 3.893028 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638895 3.743644 4.085127 3.663989 2.647628 22 C 3.118198 4.180248 4.713461 4.635762 3.879628 23 C 4.785096 5.671965 6.422385 6.699597 6.157464 24 C 4.860997 5.630530 6.082386 6.238063 5.773456 25 C 6.105776 6.701479 6.967972 7.142160 6.826934 26 C 7.152745 7.720189 8.096610 8.395870 8.116423 27 C 8.357638 8.823796 9.067760 9.361458 9.172638 28 C 8.656159 9.037650 9.059817 9.245477 9.128795 29 C 7.821293 8.191702 8.072517 8.129014 8.010091 30 C 6.520181 6.991741 6.969030 7.002019 6.781313 31 C 10.015493 10.325242 10.264096 10.451523 10.404239 32 H 5.661049 6.307449 6.994115 6.625285 5.796129 33 H 5.513200 6.101506 5.983735 4.897226 3.913715 34 H 1.081343 2.108063 3.394761 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477682 4.397862 4.405513 3.727515 2.718328 37 H 5.621232 6.458011 7.295514 7.673829 7.171082 38 H 7.187454 7.815242 8.373070 8.753677 8.424305 39 H 9.204333 9.662495 9.977141 10.338369 10.159138 40 H 8.325706 8.618170 8.322417 8.283568 8.230977 41 H 5.995474 6.456680 6.291150 6.174267 5.936777 42 H 4.305101 5.236831 5.259048 4.253085 2.952708 43 H 4.680179 5.869718 6.284264 5.536250 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342092 9.051073 9.478487 10.911184 33 H 5.010081 6.458025 8.786666 8.608772 9.785530 34 H 2.951548 3.071617 4.320604 4.694587 6.028845 35 H 4.933435 5.378264 6.852942 6.430209 7.136803 36 H 1.084755 2.125740 4.475431 3.908251 4.940361 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148378 6.474873 6.207064 7.351727 43 H 3.058584 4.074475 6.036186 6.089134 7.363532 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925692 13.247127 13.642964 12.775564 11.401232 33 H 11.073777 12.194114 12.174519 11.022692 9.774933 34 H 6.933448 8.210347 8.679367 7.984205 6.664345 35 H 8.200579 9.059037 8.984247 8.029352 7.051835 36 H 6.271348 7.330495 7.305538 6.206323 4.917085 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632406 9.740891 9.748184 8.641258 7.375069 43 H 8.489993 9.696125 9.919862 8.982747 7.668549 31 32 33 34 35 31 C 0.000000 32 H 15.053534 0.000000 33 H 13.461284 4.166536 0.000000 34 H 10.069530 5.609518 6.086296 0.000000 35 H 10.102851 8.014932 6.976100 4.187844 0.000000 36 H 8.619623 6.899851 4.881126 3.960586 5.188713 37 H 6.628215 9.737438 9.759314 5.031196 7.670941 38 H 4.579060 11.772583 11.295516 6.808551 8.527433 39 H 2.673688 14.051958 13.176441 8.977441 9.943182 40 H 2.673786 13.254281 11.195585 8.607852 8.223927 41 H 4.593419 10.782266 8.884589 6.286277 6.423999 42 H 11.050792 5.198769 2.576540 4.790043 6.250706 43 H 11.275468 4.796829 3.545796 4.768536 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.634688 2.242910 0.000000 39 H 8.334069 4.693354 2.450718 0.000000 40 H 6.514880 6.336639 4.950989 4.298106 0.000000 41 H 4.098329 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476200 8.882794 10.717876 8.887708 43 H 3.195258 6.906443 8.553778 10.580823 9.396851 41 42 43 41 H 0.000000 42 H 6.536448 0.000000 43 H 7.011892 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203041 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4800184499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000041 0.000014 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3039 1774. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2792 1242. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000903 -0.000000014 -0.000000486 2 9 0.000000590 0.000001943 -0.000000453 3 9 0.000001211 -0.000000114 0.000000705 4 8 -0.000000366 0.000000119 -0.000000277 5 1 -0.000000337 0.000000102 -0.000000214 6 7 0.000000839 -0.000000015 0.000000505 7 7 -0.000000010 -0.000000126 0.000000231 8 7 0.000000427 -0.000000435 0.000000288 9 7 -0.000000441 -0.000000157 -0.000000101 10 7 -0.000000857 -0.000000352 0.000000414 11 6 0.000000507 0.000000265 0.000000171 12 6 0.000000881 -0.000000427 0.000000470 13 6 0.000000364 -0.000000616 0.000000367 14 6 -0.000000102 -0.000000495 0.000000040 15 6 0.000000642 0.000000711 0.000000004 16 6 0.000000334 0.000000859 -0.000000168 17 6 0.000000798 0.000001258 -0.000000170 18 6 0.000001299 0.000001296 0.000000122 19 6 0.000001657 0.000000816 0.000000491 20 6 0.000001018 0.000000135 0.000000337 21 6 0.000000132 -0.000000201 0.000000157 22 6 -0.000000341 -0.000000169 -0.000000003 23 6 -0.000001149 -0.000000004 -0.000000615 24 6 -0.000000629 -0.000000166 -0.000000272 25 6 -0.000000709 -0.000000249 -0.000000276 26 6 -0.000001193 -0.000000219 -0.000000446 27 6 -0.000001188 -0.000000234 -0.000000431 28 6 -0.000000707 -0.000000353 -0.000000141 29 6 -0.000000281 -0.000000569 0.000000147 30 6 -0.000000249 -0.000000358 0.000000085 31 6 -0.000000478 -0.000000929 -0.000000730 32 1 0.000000200 0.000000367 0.000000000 33 1 0.000001244 -0.000000622 0.000000863 34 1 -0.000000084 0.000000984 -0.000000421 35 1 0.000001463 0.000001566 0.000000103 36 1 0.000000374 -0.000000602 0.000000419 37 1 -0.000001557 0.000000165 -0.000000846 38 1 -0.000001523 0.000000025 -0.000000742 39 1 -0.000001514 -0.000000175 -0.000000698 40 1 0.000000107 -0.000000701 0.000000323 41 1 0.000000093 -0.000000534 0.000000266 42 1 0.000000579 -0.000000824 0.000000609 43 1 -0.000000141 -0.000000951 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000074 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 67 79 80 101 DE= 6.05D-11 DEPred=-4.34D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 Eigenvalues --- 0.00037 0.00182 0.00247 0.00329 0.00755 Eigenvalues --- 0.01164 0.01350 0.01518 0.01598 0.01785 Eigenvalues --- 0.01815 0.01875 0.01914 0.02005 0.02064 Eigenvalues --- 0.02120 0.02131 0.02166 0.02171 0.02199 Eigenvalues --- 0.02214 0.02225 0.02234 0.02340 0.02377 Eigenvalues --- 0.02396 0.02503 0.02575 0.02597 0.02781 Eigenvalues --- 0.02950 0.03587 0.03925 0.05169 0.05280 Eigenvalues --- 0.05647 0.05833 0.06475 0.06665 0.07026 Eigenvalues --- 0.07543 0.08286 0.09159 0.10250 0.12032 Eigenvalues --- 0.13094 0.14261 0.14869 0.15831 0.15894 Eigenvalues --- 0.15925 0.15987 0.16002 0.16017 0.16091 Eigenvalues --- 0.16372 0.17550 0.19645 0.19737 0.21296 Eigenvalues --- 0.21891 0.22257 0.22540 0.22855 0.23858 Eigenvalues --- 0.24054 0.24225 0.24394 0.24752 0.24971 Eigenvalues --- 0.25172 0.25723 0.26044 0.27040 0.27818 Eigenvalues --- 0.29172 0.29724 0.30841 0.31399 0.32102 Eigenvalues --- 0.32970 0.34074 0.34464 0.34927 0.35009 Eigenvalues --- 0.35203 0.35292 0.35373 0.35426 0.35474 Eigenvalues --- 0.35483 0.35523 0.35646 0.35723 0.35861 Eigenvalues --- 0.36028 0.36099 0.36657 0.39874 0.42079 Eigenvalues --- 0.42420 0.42753 0.44068 0.45946 0.46523 Eigenvalues --- 0.46711 0.47502 0.47966 0.48606 0.49131 Eigenvalues --- 0.50516 0.51124 0.51936 0.52709 0.53512 Eigenvalues --- 0.54482 0.55986 0.56840 0.59518 0.60163 Eigenvalues --- 0.64806 0.67172 1.29584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.88104482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37046 0.62954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08943 0.00000 0.00004 -0.00002 0.00001 -0.08942 D76 3.02492 0.00000 0.00004 -0.00002 0.00001 3.02494 D77 1.24996 0.00000 0.00004 -0.00002 0.00001 1.24997 D78 -1.91887 0.00000 0.00004 -0.00002 0.00001 -1.91886 D79 -2.68625 0.00000 0.00004 -0.00002 0.00001 -2.68624 D80 0.42810 0.00000 0.00003 -0.00002 0.00001 0.42812 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D84 -0.00108 -0.00000 -0.00000 0.00001 0.00001 -0.00108 D85 3.13885 -0.00000 0.00000 0.00009 0.00009 3.13894 D86 -0.00276 0.00000 0.00000 0.00009 0.00009 -0.00267 D87 -0.00359 0.00000 0.00000 0.00009 0.00010 -0.00349 D88 3.13799 0.00000 0.00001 0.00009 0.00010 3.13808 D89 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D90 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D91 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D92 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00014 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.525184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736304 5.274857 7.320884 2 9 0 -1.123050 7.876823 3.772051 3 9 0 3.835523 9.718891 3.966039 4 8 0 3.139489 5.676846 4.877745 5 1 0 3.375736 5.429609 3.957694 6 7 0 5.315292 7.409256 0.968813 7 7 0 4.492619 6.003534 2.517653 8 7 0 4.995981 7.113664 3.109404 9 7 0 2.017729 7.547261 8.472105 10 7 0 -0.450890 9.375523 15.436345 11 6 0 4.704445 6.230965 1.235765 12 6 0 5.476689 7.937728 2.169103 13 6 0 4.934616 7.259111 4.554468 14 6 0 3.531338 6.986396 5.059811 15 6 0 2.381312 8.044133 4.921542 16 6 0 1.045412 7.519584 4.568078 17 6 0 0.091977 8.346711 4.105535 18 6 0 0.284475 9.777088 4.191828 19 6 0 1.559842 10.217633 4.181907 20 6 0 2.590003 9.395366 4.385749 21 6 0 3.041174 7.614143 6.291956 22 6 0 2.292213 6.927076 7.364067 23 6 0 1.092718 5.481168 8.897020 24 6 0 1.334461 6.743308 9.357968 25 6 0 0.942924 7.293600 10.668794 26 6 0 0.245051 6.523155 11.605736 27 6 0 -0.115547 7.053143 12.831546 28 6 0 0.219818 8.374850 13.142199 29 6 0 0.916638 9.154835 12.215368 30 6 0 1.272101 8.614053 10.991683 31 6 0 -0.151375 8.928538 14.411454 32 1 0 4.408246 5.522829 0.475179 33 1 0 5.924589 8.892967 2.399471 34 1 0 0.838215 6.466250 4.697923 35 1 0 -0.579171 10.397493 4.425182 36 1 0 3.648551 8.419270 6.691401 37 1 0 0.583998 4.666049 9.389140 38 1 0 -0.022853 5.497268 11.381990 39 1 0 -0.655967 6.448183 13.550156 40 1 0 1.176384 10.179122 12.456402 41 1 0 1.811813 9.211857 10.268373 42 1 0 5.280234 8.255145 4.811223 43 1 0 5.595937 6.520715 5.014252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247889 0.000000 3 F 5.950726 5.293231 0.000000 4 O 2.845954 4.922570 4.201642 0.000000 5 H 3.744694 5.124685 4.313863 0.981546 0.000000 6 N 7.596948 7.037685 4.062941 4.797406 4.076062 7 N 5.585630 6.051319 4.041469 2.740021 1.910637 8 N 5.634117 6.201940 2.977867 2.939054 2.486127 9 N 2.562875 5.662474 5.322122 4.204310 5.168031 10 N 9.352004 11.779373 12.249863 11.749683 12.726851 11 C 6.837592 6.565158 4.513873 4.002518 3.133134 12 C 6.900884 6.791885 3.015782 4.232119 3.728769 13 C 4.671138 6.139142 2.757674 2.414654 2.476555 14 C 3.356183 4.910653 2.958951 1.378990 1.913756 15 C 3.720452 3.691866 2.415063 2.486121 2.958651 16 C 3.618572 2.337415 3.603348 2.806552 3.189196 17 C 4.741157 1.344730 3.989545 4.124538 4.394817 18 C 5.671761 2.401738 3.558695 5.043171 5.339597 19 C 5.857930 3.584031 2.339673 4.857800 5.125711 20 C 5.130537 4.058246 1.353567 3.790961 4.065444 21 C 2.869431 4.874390 3.235869 2.400578 3.214483 22 C 1.743768 5.046645 4.660754 2.909081 3.875540 23 C 1.714927 6.075697 7.056617 4.514658 5.441671 24 C 2.543135 6.206987 6.646977 4.946500 5.920775 25 C 3.989144 7.223120 7.692599 6.401175 7.377798 26 C 4.705533 8.066643 9.026028 7.372915 8.336041 27 C 6.079395 9.152484 10.065504 8.703586 9.673168 28 C 6.767377 9.478976 9.953978 9.170873 10.148369 29 C 6.299370 8.779707 8.768665 8.418919 9.386888 30 C 4.984022 7.642208 7.559859 7.035237 8.002685 31 C 8.196883 10.735322 11.208332 10.596928 11.574287 32 H 7.352853 6.856084 5.488265 4.584327 3.633549 33 H 7.406265 7.251602 2.738701 4.923622 4.573790 34 H 3.017599 2.587183 4.483211 2.439540 2.839292 35 H 6.323599 2.660106 4.490082 6.026421 6.367080 36 H 3.733667 5.620056 3.025156 3.327068 4.060254 37 H 2.444614 6.691395 8.094050 5.282512 6.154465 38 H 4.431329 8.048843 9.365121 7.234491 8.165486 39 H 6.775211 9.892953 11.078191 9.497956 10.455021 40 H 7.123122 9.273938 8.908934 9.031075 9.981136 41 H 4.918675 7.252444 6.638667 6.581634 7.521698 42 H 5.266873 6.498081 2.223527 3.351841 3.512731 43 H 4.665778 6.966124 3.798175 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630511 6.149517 0.000000 10 N 15.697915 14.237316 13.665207 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602162 13 C 3.608930 2.433198 1.453661 4.892765 12.324696 14 C 4.483031 2.890095 2.442431 3.774829 11.368312 15 C 4.963403 3.794778 3.314531 3.603550 10.970644 16 C 5.585584 4.287876 4.230780 4.023381 11.126664 17 C 6.164484 5.232351 5.153828 4.838861 11.390365 18 C 6.426786 5.895002 5.519399 5.128067 11.275689 19 C 5.684572 5.397180 4.753098 5.074086 11.463619 20 C 4.800758 4.314424 3.553020 4.521205 11.461374 21 C 5.792188 4.352714 3.768341 2.409349 9.945693 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187172 7.247656 7.169171 2.303245 7.766047 24 C 9.309588 7.570412 7.251790 1.377661 6.860226 25 C 10.640517 8.983635 8.579279 2.458656 5.385783 26 C 11.816795 10.045152 9.752318 3.743103 4.826375 27 C 13.051638 11.345186 10.984145 4.878498 3.505835 28 C 13.232065 11.694483 11.182992 5.072195 2.591197 29 C 12.201648 10.805740 10.184597 4.220037 3.506212 30 C 10.874596 9.433754 8.845834 2.835891 4.827375 31 C 14.590999 13.099039 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345160 14.520319 34 H 5.902520 4.280461 4.497728 4.099303 11.199971 35 H 7.457931 6.976288 6.602812 5.589749 11.059231 36 H 6.045342 4.895754 4.043623 2.567272 9.705353 37 H 10.040530 8.017700 8.055526 3.346330 7.734263 38 H 11.856886 9.961037 9.810052 4.102910 5.626888 39 H 13.959577 12.182847 11.891035 5.843220 3.488421 40 H 12.520679 11.278815 10.552381 4.848626 3.489104 41 H 10.099780 8.806459 8.111239 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954503 12.124118 43 H 4.151366 2.778092 2.083262 5.080760 12.382813 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143501 2.696361 1.568594 0.000000 16 C 5.114036 5.056297 3.897940 2.589579 1.478079 17 C 5.829822 5.736912 4.983530 3.819726 2.449179 18 C 6.391357 5.868028 5.300522 4.368464 2.816442 19 C 5.870418 4.958935 4.503416 3.885667 2.438437 20 C 4.940313 3.920610 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594232 1.467143 1.580615 22 C 6.622652 6.176565 3.871226 2.616972 2.687319 23 C 8.503034 8.397545 6.064572 4.789233 4.902417 24 C 8.808488 8.382391 6.025013 4.833168 4.740245 25 C 10.210791 9.654774 7.302039 6.185058 5.971864 26 C 11.291938 10.882145 8.500237 7.339169 7.180211 27 C 12.584531 12.072418 9.698278 8.585108 8.353713 28 C 12.902375 12.175163 9.860189 8.844148 8.506505 29 C 11.976986 11.099678 8.855920 7.920908 7.521890 30 C 10.613106 9.796626 7.529118 6.552902 6.196916 31 C 14.298764 13.510439 11.216705 10.236577 9.861800 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195154 5.484124 4.174891 2.766664 2.218303 35 H 7.446404 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174615 2.208851 37 H 9.268471 9.315108 7.001851 5.728343 5.882280 38 H 11.217465 11.003549 8.619492 7.404034 7.348735 39 H 13.432253 13.013708 10.622365 9.482044 9.285747 40 H 12.407169 11.372994 9.224496 8.393382 7.923645 41 H 9.941884 8.980696 6.798076 5.919338 5.502410 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638894 3.743642 4.085127 3.663989 2.647629 22 C 3.118194 4.180244 4.713458 4.635760 3.879628 23 C 4.785093 5.671962 6.422384 6.699597 6.157465 24 C 4.860988 5.630517 6.082376 6.238056 5.773453 25 C 6.105760 6.701457 6.967952 7.142147 6.826928 26 C 7.152767 7.720220 8.096645 8.395896 8.116440 27 C 8.357649 8.823812 9.067779 9.361473 9.172649 28 C 8.656133 9.037612 9.059778 9.245450 9.128781 29 C 7.821233 8.191614 8.072424 8.128945 8.010053 30 C 6.520119 6.991652 6.968937 7.001950 6.781274 31 C 10.015463 10.325198 10.264051 10.451491 10.404222 32 H 5.661052 6.307454 6.994119 6.625287 5.796129 33 H 5.513202 6.101509 5.983736 4.897227 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477681 4.397862 4.405513 3.727516 2.718330 37 H 5.621228 6.458006 7.295511 7.673828 7.171082 38 H 7.187513 7.815325 8.373156 8.753740 8.424344 39 H 9.204364 9.662541 9.977191 10.338407 10.159162 40 H 8.325620 8.618042 8.322278 8.283465 8.230919 41 H 5.995376 6.456539 6.290997 6.174152 5.936710 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975494 4.405848 3.776806 2.419851 28 C 7.447452 6.306955 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772898 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051071 9.478485 10.911181 33 H 5.010082 6.458026 8.786666 8.608774 9.785533 34 H 2.951546 3.071611 4.320599 4.694576 6.028828 35 H 4.933435 5.378261 6.852941 6.430198 7.136779 36 H 1.084755 2.125741 4.475431 3.908253 4.940365 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148379 6.474873 6.207066 7.351732 43 H 3.058583 4.074476 6.036185 6.089138 7.363540 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925693 13.247127 13.642960 12.775557 11.401225 33 H 11.073774 12.194113 12.174525 11.022704 9.774945 34 H 6.933467 8.210355 8.679341 7.984148 6.664287 35 H 8.200621 9.059061 8.984200 8.029237 7.051723 36 H 6.271343 7.330492 7.305544 6.206337 4.917100 37 H 2.911534 4.247087 5.288978 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632396 9.740885 9.748195 8.641284 7.375095 43 H 8.489973 9.696113 9.919879 8.982790 7.668592 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069500 5.609522 6.086299 0.000000 35 H 10.102795 8.014936 6.976101 4.187844 0.000000 36 H 8.619629 6.899850 4.881127 3.960584 5.188713 37 H 6.628215 9.737435 9.759315 5.031189 7.670938 38 H 4.579060 11.772588 11.295507 6.808606 8.527536 39 H 2.673689 14.051960 13.176436 8.977469 9.943244 40 H 2.673786 13.254271 11.195602 8.607774 8.223756 41 H 4.593418 10.782257 8.884607 6.286189 6.423817 42 H 11.050804 5.198768 2.576540 4.790043 6.250704 43 H 11.275487 4.796829 3.545796 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.634676 2.242910 0.000000 39 H 8.334062 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950988 4.298106 0.000000 41 H 4.098357 4.790090 4.290025 4.949539 2.475245 42 H 2.494874 7.476201 8.882770 10.717862 8.887747 43 H 3.195255 6.906444 8.553732 10.580796 9.396914 41 42 43 41 H 0.000000 42 H 6.536493 0.000000 43 H 7.011964 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203048 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805662691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000056 0.000045 -0.000029 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1765 1227. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000037 -0.000000501 2 9 0.000000604 0.000001917 -0.000000461 3 9 0.000001306 -0.000000074 0.000000675 4 8 -0.000000436 0.000000025 -0.000000248 5 1 -0.000000357 0.000000074 -0.000000220 6 7 0.000000884 -0.000000053 0.000000468 7 7 0.000000132 -0.000000056 0.000000052 8 7 0.000000401 -0.000000287 0.000000373 9 7 -0.000000344 -0.000000240 -0.000000052 10 7 -0.000000697 -0.000000641 -0.000000071 11 6 0.000000328 0.000000051 0.000000140 12 6 0.000000940 -0.000000432 0.000000639 13 6 0.000000308 -0.000000616 0.000000380 14 6 -0.000000050 -0.000000216 0.000000075 15 6 0.000000564 0.000000382 0.000000008 16 6 0.000000392 0.000000892 -0.000000151 17 6 0.000000725 0.000001329 -0.000000204 18 6 0.000001281 0.000001251 0.000000127 19 6 0.000001566 0.000000819 0.000000381 20 6 0.000001056 0.000000277 0.000000457 21 6 0.000000139 -0.000000254 0.000000246 22 6 -0.000000307 -0.000000107 -0.000000088 23 6 -0.000001087 0.000000034 -0.000000572 24 6 -0.000000749 -0.000000142 -0.000000293 25 6 -0.000000712 -0.000000251 -0.000000256 26 6 -0.000001157 -0.000000163 -0.000000540 27 6 -0.000001184 -0.000000291 -0.000000483 28 6 -0.000000715 -0.000000483 -0.000000178 29 6 -0.000000215 -0.000000509 0.000000073 30 6 -0.000000249 -0.000000469 0.000000050 31 6 -0.000000674 -0.000000488 -0.000000058 32 1 0.000000220 0.000000370 -0.000000050 33 1 0.000001223 -0.000000602 0.000000863 34 1 -0.000000087 0.000000968 -0.000000435 35 1 0.000001502 0.000001576 0.000000124 36 1 0.000000363 -0.000000540 0.000000396 37 1 -0.000001549 0.000000135 -0.000000830 38 1 -0.000001563 0.000000011 -0.000000761 39 1 -0.000001546 -0.000000175 -0.000000681 40 1 0.000000133 -0.000000694 0.000000356 41 1 0.000000108 -0.000000525 0.000000271 42 1 0.000000591 -0.000000845 0.000000630 43 1 -0.000000107 -0.000000993 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000652 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 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 66 67 79 80 102 DE= -7.59D-11 DEPred=-2.53D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00042 0.00187 0.00221 0.00337 0.00806 Eigenvalues --- 0.01183 0.01352 0.01523 0.01578 0.01776 Eigenvalues --- 0.01820 0.01875 0.01917 0.02007 0.02085 Eigenvalues --- 0.02120 0.02131 0.02169 0.02170 0.02199 Eigenvalues --- 0.02213 0.02226 0.02234 0.02343 0.02376 Eigenvalues --- 0.02389 0.02499 0.02575 0.02601 0.02779 Eigenvalues --- 0.02971 0.03472 0.03862 0.05257 0.05283 Eigenvalues --- 0.05656 0.05848 0.06477 0.06665 0.07047 Eigenvalues --- 0.07531 0.08605 0.09145 0.10306 0.12217 Eigenvalues --- 0.13090 0.14142 0.14971 0.15834 0.15899 Eigenvalues --- 0.15932 0.15999 0.16010 0.16016 0.16088 Eigenvalues --- 0.16434 0.17644 0.19611 0.19755 0.21300 Eigenvalues --- 0.21921 0.22259 0.22543 0.22868 0.23844 Eigenvalues --- 0.24067 0.24253 0.24393 0.24802 0.24965 Eigenvalues --- 0.25149 0.25752 0.25997 0.27011 0.27808 Eigenvalues --- 0.29087 0.29622 0.30660 0.31424 0.32104 Eigenvalues --- 0.33018 0.33943 0.34442 0.34952 0.35014 Eigenvalues --- 0.35219 0.35350 0.35389 0.35425 0.35476 Eigenvalues --- 0.35491 0.35524 0.35647 0.35743 0.35888 Eigenvalues --- 0.36025 0.36112 0.36830 0.39902 0.42093 Eigenvalues --- 0.42565 0.42764 0.44157 0.45965 0.46552 Eigenvalues --- 0.46641 0.47472 0.47917 0.48647 0.49177 Eigenvalues --- 0.50522 0.50993 0.51957 0.52661 0.53785 Eigenvalues --- 0.54512 0.55986 0.57059 0.59532 0.60421 Eigenvalues --- 0.64827 0.67548 1.32910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.77535400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45322 0.54678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 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2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A77 3.14183 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0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00000 0.00000 2.86129 D38 1.55269 0.00000 0.00000 -0.00000 0.00000 1.55269 D39 -0.03782 0.00000 -0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 0.00001 0.00001 2.44999 D42 -0.07580 0.00000 -0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00001 -0.00001 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00001 -0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 -0.00000 -0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 D51 2.32410 -0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80304 -0.00000 -0.00000 0.00000 0.00000 -0.80303 D53 0.02728 -0.00000 -0.00000 0.00000 0.00000 0.02729 D54 3.04040 0.00000 -0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08942 0.00000 -0.00001 0.00006 0.00005 -0.08936 D76 3.02494 0.00000 -0.00001 0.00006 0.00005 3.02499 D77 1.24997 0.00000 -0.00001 0.00006 0.00005 1.25002 D78 -1.91886 0.00000 -0.00001 0.00005 0.00005 -1.91881 D79 -2.68624 0.00000 -0.00001 0.00006 0.00005 -2.68619 D80 0.42812 0.00000 -0.00001 0.00005 0.00005 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00000 -3.13557 D83 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00001 -0.00108 D85 3.13894 -0.00000 -0.00005 -0.00002 -0.00007 3.13887 D86 -0.00267 -0.00000 -0.00005 -0.00002 -0.00007 -0.00273 D87 -0.00349 -0.00000 -0.00005 -0.00002 -0.00007 -0.00356 D88 3.13808 -0.00000 -0.00005 -0.00001 -0.00007 3.13802 D89 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D90 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D91 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00000 0.00001 3.14141 D100 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.749399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736411 5.274821 7.320920 2 9 0 -1.123058 7.876834 3.772149 3 9 0 3.835527 9.718887 3.966036 4 8 0 3.139503 5.676841 4.877738 5 1 0 3.375737 5.429608 3.957683 6 7 0 5.315238 7.409268 0.968779 7 7 0 4.492594 6.003537 2.517627 8 7 0 4.995967 7.113665 3.109374 9 7 0 2.017751 7.547255 8.472105 10 7 0 -0.451001 9.375559 15.436286 11 6 0 4.704396 6.230975 1.235737 12 6 0 5.476657 7.937734 2.169069 13 6 0 4.934627 7.259105 4.554440 14 6 0 3.531357 6.986389 5.059806 15 6 0 2.381331 8.044129 4.921562 16 6 0 1.045422 7.519585 4.568124 17 6 0 0.091979 8.346717 4.105606 18 6 0 0.284483 9.777093 4.191901 19 6 0 1.559852 10.217634 4.181952 20 6 0 2.590015 9.395364 4.385770 21 6 0 3.041215 7.614130 6.291963 22 6 0 2.292266 6.927060 7.364080 23 6 0 1.092809 5.481137 8.897049 24 6 0 1.334504 6.743294 9.357976 25 6 0 0.942935 7.293597 10.668788 26 6 0 0.245009 6.523170 11.605705 27 6 0 -0.115619 7.053168 12.831503 28 6 0 0.219767 8.374867 13.142166 29 6 0 0.916638 9.154835 12.215359 30 6 0 1.272131 8.614042 10.991687 31 6 0 -0.151458 8.928566 14.411407 32 1 0 4.408183 5.522843 0.475152 33 1 0 5.924559 8.892972 2.399432 34 1 0 0.838225 6.466252 4.697972 35 1 0 -0.579155 10.397500 4.425277 36 1 0 3.648599 8.419255 6.691402 37 1 0 0.584117 4.666007 9.389181 38 1 0 -0.022918 5.497291 11.381948 39 1 0 -0.656081 6.448222 13.550093 40 1 0 1.176399 10.179115 12.456400 41 1 0 1.811882 9.211833 10.268395 42 1 0 5.280252 8.255136 4.811195 43 1 0 5.595954 6.520704 5.014208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247934 0.000000 3 F 5.950735 5.293233 0.000000 4 O 2.845949 4.922572 4.201640 0.000000 5 H 3.744692 5.124695 4.313860 0.981547 0.000000 6 N 7.596944 7.037695 4.062934 4.797404 4.076059 7 N 5.585624 6.051331 4.041466 2.740020 1.910634 8 N 5.634107 6.201948 2.977864 2.939053 2.486125 9 N 2.562875 5.662410 5.322119 4.204312 5.168032 10 N 9.352004 11.779216 12.249850 11.749687 12.726853 11 C 6.837589 6.565170 4.513867 4.002516 3.133132 12 C 6.900878 6.791892 3.015776 4.232117 3.728766 13 C 4.671122 6.139146 2.757674 2.414653 2.476553 14 C 3.356178 4.910654 2.958951 1.378990 1.913756 15 C 3.720471 3.691866 2.415063 2.486121 2.958653 16 C 3.618607 2.337415 3.603349 2.806553 3.189202 17 C 4.741197 1.344730 3.989546 4.124540 4.394824 18 C 5.671799 2.401738 3.558696 5.043171 5.339601 19 C 5.857959 3.584032 2.339673 4.857799 5.125713 20 C 5.130557 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874386 3.235872 2.400579 3.214484 22 C 1.743768 5.046630 4.660757 2.909081 3.875541 23 C 1.714927 6.075692 7.056622 4.514656 5.441669 24 C 2.543135 6.206930 6.646976 4.946501 5.920775 25 C 3.989145 7.223027 7.692594 6.401177 7.377799 26 C 4.705533 8.066512 9.026016 7.372917 8.336042 27 C 6.079396 9.152336 10.065491 8.703589 9.673169 28 C 6.767377 9.478841 9.953967 9.170876 10.148371 29 C 6.299370 8.779604 8.768660 8.418922 9.386890 30 C 4.984022 7.642129 7.559857 7.035239 8.002687 31 C 8.196883 10.735173 11.208319 10.596932 11.574289 32 H 7.352852 6.856098 5.488259 4.584325 3.633546 33 H 7.406257 7.251606 2.738693 4.923620 4.573787 34 H 3.017632 2.587183 4.483211 2.439542 2.839301 35 H 6.323641 2.660106 4.490082 6.026421 6.367085 36 H 3.733660 5.620050 3.025162 3.327069 4.060254 37 H 2.444614 6.691405 8.094057 5.282508 6.154462 38 H 4.431329 8.048700 9.365106 7.234493 8.165486 39 H 6.775211 9.892785 11.078174 9.497959 10.455022 40 H 7.123122 9.273846 8.908931 9.031078 9.981138 41 H 4.918675 7.252400 6.638672 6.581635 7.521699 42 H 5.266859 6.498084 2.223530 3.351841 3.512729 43 H 4.665749 6.966126 3.798176 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630514 6.149524 0.000000 10 N 15.697916 14.237324 13.665225 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602175 13 C 3.608930 2.433197 1.453661 4.892779 12.324728 14 C 4.483030 2.890095 2.442431 3.774831 11.368317 15 C 4.963401 3.794779 3.314530 3.603530 10.970607 16 C 5.585587 4.287882 4.230783 4.023338 11.126583 17 C 6.164489 5.232359 5.153832 4.838807 11.390244 18 C 6.426787 5.895007 5.519401 5.128016 11.275565 19 C 5.684569 5.397181 4.753097 5.074052 11.463535 20 C 4.800754 4.314424 3.553019 4.521186 11.461329 21 C 5.792187 4.352714 3.768341 2.409350 9.945695 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187168 7.247652 7.169168 2.303245 7.766047 24 C 9.309586 7.570413 7.251794 1.377661 6.860226 25 C 10.640516 8.983638 8.579288 2.458656 5.385783 26 C 11.816793 10.045156 9.752330 3.743103 4.826375 27 C 13.051636 11.345192 10.984159 4.878498 3.505835 28 C 13.232065 11.694489 11.183006 5.072195 2.591197 29 C 12.201649 10.805746 10.184609 4.220038 3.506212 30 C 10.874597 9.433759 8.845843 2.835891 4.827375 31 C 14.590999 13.099046 12.550928 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195389 33 H 2.149283 3.226969 2.128905 7.345165 14.520338 34 H 5.902525 4.280470 4.497733 4.099259 11.199891 35 H 7.457933 6.976293 6.602814 5.589690 11.059073 36 H 6.045342 4.895754 4.043623 2.567285 9.705372 37 H 10.040525 8.017695 8.055521 3.346330 7.734263 38 H 11.856882 9.961040 9.810064 4.102910 5.626888 39 H 13.959575 12.182853 11.891051 5.843220 3.488421 40 H 12.520682 11.278821 10.552392 4.848626 3.489104 41 H 10.099782 8.806462 8.111244 2.457613 5.643983 42 H 3.934574 3.309162 2.068809 4.954520 12.124156 43 H 4.151366 2.778090 2.083262 5.080786 12.382874 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114041 5.056298 3.897942 2.589579 1.478079 17 C 5.829829 5.736915 4.983532 3.819726 2.449178 18 C 6.391361 5.868028 5.300522 4.368464 2.816441 19 C 5.870417 4.958932 4.503416 3.885666 2.438437 20 C 4.940312 3.920606 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594232 1.467143 1.580616 22 C 6.622650 6.176565 3.871228 2.616972 2.687317 23 C 8.503031 8.397542 6.064568 4.789231 4.902420 24 C 8.808486 8.382393 6.025023 4.833169 4.740231 25 C 10.210789 9.654780 7.302058 6.185061 5.971841 26 C 11.291934 10.882152 8.500262 7.339172 7.180178 27 C 12.584528 12.072427 9.698307 8.585112 8.353677 28 C 12.902373 12.175173 9.860216 8.844153 8.506473 29 C 11.976985 11.099687 8.855942 7.920912 7.521866 30 C 10.613106 9.796633 7.529135 6.552905 6.196898 31 C 14.298762 13.510450 11.216735 10.236582 9.861765 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879852 4.054635 4.431268 34 H 5.195162 5.484128 4.174893 2.766663 2.218302 35 H 7.446409 6.914751 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750713 2.174616 2.208851 37 H 9.268467 9.315104 7.001843 5.728340 5.882287 38 H 11.217460 11.003555 8.619519 7.404037 7.348700 39 H 13.432249 13.013718 10.622398 9.482048 9.285707 40 H 12.407170 11.373003 9.224517 8.393386 7.923624 41 H 9.941885 8.980701 6.798085 5.919340 5.502402 42 H 4.148824 2.668361 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663989 2.647630 22 C 3.118184 4.180232 4.713449 4.635757 3.879627 23 C 4.785092 5.671961 6.422387 6.699602 6.157470 24 C 4.860954 5.630473 6.082336 6.238032 5.773440 25 C 6.105708 6.701384 6.967882 7.142101 6.826903 26 C 7.152695 7.720119 8.096547 8.395831 8.116404 27 C 8.357570 8.823698 9.067666 9.361398 9.172607 28 C 8.656062 9.037507 9.059673 9.245379 9.128743 29 C 7.821178 8.191533 8.072342 8.128892 8.010025 30 C 6.520076 6.991590 6.968875 7.001912 6.781254 31 C 10.015386 10.325083 10.263934 10.451412 10.404180 32 H 5.661057 6.307462 6.994124 6.625287 5.796127 33 H 5.513202 6.101509 5.983734 4.897222 3.913709 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477678 4.397857 4.405509 3.727515 2.718331 37 H 5.621236 6.458018 7.295526 7.673842 7.171092 38 H 7.187435 7.815215 8.373051 8.753670 8.424304 39 H 9.204276 9.662413 9.977064 10.338321 10.159114 40 H 8.325572 8.617971 8.322205 8.283418 8.230896 41 H 5.995352 6.456505 6.290966 6.174134 5.936703 42 H 4.305101 5.236832 5.259047 4.253084 2.952707 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342089 9.051067 9.478480 10.911175 33 H 5.010081 6.458025 8.786663 8.608778 9.785542 34 H 2.951541 3.071597 4.320592 4.694538 6.028773 35 H 4.933431 5.378250 6.852944 6.430150 7.136694 36 H 1.084755 2.125743 4.475431 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148382 6.474871 6.207078 7.351753 43 H 3.058583 4.074479 6.036180 6.089156 7.363574 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925682 13.247116 13.642951 12.775552 11.401221 33 H 11.073785 12.194126 12.174539 11.022716 9.774954 34 H 6.933392 8.210275 8.679269 7.984093 6.664242 35 H 8.200502 9.058921 8.984068 8.029134 7.051646 36 H 6.271359 7.330510 7.305561 6.206351 4.917112 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740918 9.748227 8.641310 7.375115 43 H 8.490021 9.696168 9.919930 8.982829 7.668621 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461307 4.166536 0.000000 34 H 10.069423 5.609531 6.086300 0.000000 35 H 10.102647 8.014943 6.976098 4.187844 0.000000 36 H 8.619647 6.899850 4.881127 3.960579 5.188707 37 H 6.628214 9.737431 9.759310 5.031192 7.670955 38 H 4.579060 11.772575 11.295518 6.808523 8.527410 39 H 2.673689 14.051947 13.176451 8.977379 9.943087 40 H 2.673785 13.254268 11.195615 8.607725 8.223661 41 H 4.593418 10.782256 8.884613 6.286162 6.423775 42 H 11.050839 5.198769 2.576541 4.790045 6.250704 43 H 11.275544 4.796828 3.545799 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514913 6.336639 4.950988 4.298106 0.000000 41 H 4.098365 4.790090 4.290025 4.949539 2.475246 42 H 2.494875 7.476194 8.882799 10.717898 8.887771 43 H 3.195256 6.906431 8.553783 10.580857 9.396950 41 42 43 41 H 0.000000 42 H 6.536505 0.000000 43 H 7.011979 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818362765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000087 -0.000051 0.000036 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2465 2408. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001025 0.000000100 -0.000000504 2 9 0.000000666 0.000001935 -0.000000476 3 9 0.000001511 -0.000000024 0.000000605 4 8 -0.000000417 0.000000035 -0.000000222 5 1 -0.000000404 0.000000066 -0.000000232 6 7 0.000000974 0.000000008 0.000000409 7 7 0.000000066 0.000000021 0.000000042 8 7 0.000000443 -0.000000433 0.000000300 9 7 -0.000000128 -0.000000290 0.000000114 10 7 -0.000000671 -0.000000631 -0.000000042 11 6 0.000000328 -0.000000043 0.000000244 12 6 0.000000840 -0.000000309 0.000000680 13 6 0.000000279 -0.000000604 0.000000341 14 6 0.000000090 -0.000000240 0.000000150 15 6 0.000000463 0.000000118 0.000000270 16 6 0.000000333 0.000000883 -0.000000188 17 6 0.000000713 0.000001334 -0.000000189 18 6 0.000001297 0.000001352 0.000000157 19 6 0.000001215 0.000000947 0.000000403 20 6 0.000001138 0.000000172 0.000000486 21 6 0.000000154 -0.000000137 -0.000000054 22 6 -0.000000408 -0.000000121 -0.000000174 23 6 -0.000001169 0.000000070 -0.000000588 24 6 -0.000000795 -0.000000134 -0.000000342 25 6 -0.000000755 -0.000000267 -0.000000262 26 6 -0.000001140 -0.000000152 -0.000000590 27 6 -0.000001234 -0.000000393 -0.000000489 28 6 -0.000000669 -0.000000480 -0.000000242 29 6 -0.000000145 -0.000000432 0.000000015 30 6 -0.000000286 -0.000000497 0.000000021 31 6 -0.000000723 -0.000000474 0.000000038 32 1 0.000000235 0.000000355 -0.000000047 33 1 0.000001258 -0.000000625 0.000000878 34 1 -0.000000059 0.000000962 -0.000000432 35 1 0.000001541 0.000001498 0.000000050 36 1 0.000000396 -0.000000554 0.000000453 37 1 -0.000001554 0.000000148 -0.000000819 38 1 -0.000001529 -0.000000016 -0.000000740 39 1 -0.000001507 -0.000000189 -0.000000654 40 1 0.000000123 -0.000000678 0.000000360 41 1 0.000000084 -0.000000504 0.000000272 42 1 0.000000587 -0.000000812 0.000000632 43 1 -0.000000116 -0.000000962 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000654 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 0.000000045 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 66 67 79 80 103 DE= -6.82D-12 DEPred=-1.75D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00184 0.00241 0.00295 0.00849 Eigenvalues --- 0.01178 0.01390 0.01515 0.01591 0.01805 Eigenvalues --- 0.01820 0.01878 0.01920 0.02029 0.02103 Eigenvalues --- 0.02123 0.02143 0.02170 0.02178 0.02198 Eigenvalues --- 0.02213 0.02227 0.02234 0.02348 0.02379 Eigenvalues --- 0.02396 0.02504 0.02580 0.02601 0.02824 Eigenvalues --- 0.02958 0.03611 0.03906 0.05195 0.05351 Eigenvalues --- 0.05635 0.05838 0.06457 0.06662 0.07095 Eigenvalues --- 0.07521 0.08266 0.09176 0.10354 0.12258 Eigenvalues --- 0.13082 0.14278 0.15023 0.15835 0.15907 Eigenvalues --- 0.15934 0.15989 0.16008 0.16015 0.16081 Eigenvalues --- 0.16429 0.17661 0.19565 0.19796 0.21326 Eigenvalues --- 0.21942 0.22308 0.22613 0.22865 0.23857 Eigenvalues --- 0.24088 0.24263 0.24393 0.24850 0.24966 Eigenvalues --- 0.25176 0.25752 0.26061 0.26940 0.27787 Eigenvalues --- 0.29170 0.29689 0.30761 0.31348 0.32067 Eigenvalues --- 0.33035 0.33716 0.34450 0.34937 0.35026 Eigenvalues --- 0.35205 0.35344 0.35389 0.35414 0.35474 Eigenvalues --- 0.35492 0.35531 0.35650 0.35749 0.35890 Eigenvalues --- 0.36024 0.36112 0.36638 0.39970 0.42122 Eigenvalues --- 0.42645 0.42759 0.44287 0.45966 0.46548 Eigenvalues --- 0.46870 0.47526 0.48024 0.49012 0.49292 Eigenvalues --- 0.50340 0.50978 0.51973 0.52623 0.53697 Eigenvalues --- 0.54496 0.55997 0.56944 0.59809 0.60366 Eigenvalues --- 0.64830 0.67005 1.29578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.34044274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57436 0.42564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A77 3.14183 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0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 0.00000 0.46635 D69 0.48310 0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08936 -0.00000 -0.00002 -0.00001 -0.00003 -0.08939 D76 3.02499 -0.00000 -0.00002 -0.00001 -0.00003 3.02496 D77 1.25002 -0.00000 -0.00002 -0.00001 -0.00003 1.25000 D78 -1.91881 -0.00000 -0.00002 -0.00001 -0.00003 -1.91883 D79 -2.68619 -0.00000 -0.00002 -0.00001 -0.00003 -2.68622 D80 0.42816 -0.00000 -0.00002 -0.00000 -0.00002 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13887 0.00000 0.00003 -0.00000 0.00003 3.13890 D86 -0.00273 0.00000 0.00003 -0.00000 0.00003 -0.00270 D87 -0.00356 0.00000 0.00003 -0.00000 0.00003 -0.00354 D88 3.13802 0.00000 0.00003 -0.00000 0.00003 3.13804 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.155377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736356 5.274840 7.320901 2 9 0 -1.123055 7.876822 3.772103 3 9 0 3.835521 9.718889 3.966035 4 8 0 3.139499 5.676843 4.877742 5 1 0 3.375739 5.429608 3.957688 6 7 0 5.315266 7.409264 0.968796 7 7 0 4.492608 6.003537 2.517640 8 7 0 4.995974 7.113666 3.109388 9 7 0 2.017742 7.547258 8.472105 10 7 0 -0.450944 9.375541 15.436315 11 6 0 4.704423 6.230971 1.235751 12 6 0 5.476673 7.937733 2.169085 13 6 0 4.934622 7.259111 4.554453 14 6 0 3.531348 6.986393 5.059809 15 6 0 2.381321 8.044130 4.921552 16 6 0 1.045417 7.519581 4.568102 17 6 0 0.091977 8.346710 4.105572 18 6 0 0.284475 9.777086 4.191866 19 6 0 1.559842 10.217631 4.181930 20 6 0 2.590006 9.395364 4.385759 21 6 0 3.041195 7.614136 6.291959 22 6 0 2.292241 6.927068 7.364074 23 6 0 1.092763 5.481154 8.897034 24 6 0 1.334483 6.743301 9.357972 25 6 0 0.942930 7.293599 10.668790 26 6 0 0.245022 6.523166 11.605716 27 6 0 -0.115590 7.053159 12.831520 28 6 0 0.219793 8.374859 13.142182 29 6 0 0.916647 9.154833 12.215367 30 6 0 1.272125 8.614045 10.991688 31 6 0 -0.151415 8.928553 14.411430 32 1 0 4.408217 5.522836 0.475165 33 1 0 5.924573 8.892972 2.399451 34 1 0 0.838222 6.466248 4.697949 35 1 0 -0.579167 10.397491 4.425231 36 1 0 3.648575 8.419263 6.691401 37 1 0 0.584055 4.666029 9.389159 38 1 0 -0.022900 5.497286 11.381962 39 1 0 -0.656039 6.448209 13.550118 40 1 0 1.176408 10.179114 12.456408 41 1 0 1.811863 9.211841 10.268390 42 1 0 5.280241 8.255144 4.811207 43 1 0 5.595948 6.520714 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313862 0.981546 0.000000 6 N 7.596947 7.037693 4.062937 4.797406 4.076062 7 N 5.585628 6.051326 4.041466 2.740021 1.910636 8 N 5.634113 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662441 5.322121 4.204312 5.168032 10 N 9.352004 11.779293 12.249857 11.749686 12.726852 11 C 6.837592 6.565166 4.513869 4.002517 3.133134 12 C 6.900882 6.791891 3.015779 4.232118 3.728769 13 C 4.671131 6.139144 2.757674 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958652 16 C 3.618585 2.337415 3.603349 2.806552 3.189199 17 C 4.741172 1.344730 3.989546 4.124539 4.394821 18 C 5.671776 2.401738 3.558695 5.043171 5.339599 19 C 5.857941 3.584032 2.339673 4.857800 5.125712 20 C 5.130545 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046635 4.660756 2.909081 3.875541 23 C 1.714926 6.075689 7.056620 4.514658 5.441670 24 C 2.543135 6.206955 6.646977 4.946501 5.920775 25 C 3.989144 7.223070 7.692597 6.401176 7.377799 26 C 4.705533 8.066568 9.026021 7.372917 8.336042 27 C 6.079395 9.152401 10.065497 8.703588 9.673169 28 C 6.767377 9.478906 9.953973 9.170875 10.148371 29 C 6.299370 8.779658 8.768664 8.418920 9.386889 30 C 4.984022 7.642172 7.559860 7.035238 8.002686 31 C 8.196883 10.735246 11.208326 10.596931 11.574288 32 H 7.352853 6.856094 5.488261 4.584326 3.633548 33 H 7.406262 7.251607 2.738697 4.923622 4.573789 34 H 3.017611 2.587183 4.483211 2.439541 2.839296 35 H 6.323615 2.660106 4.490082 6.026421 6.367083 36 H 3.733664 5.620053 3.025161 3.327068 4.060254 37 H 2.444614 6.691393 8.094053 5.282511 6.154464 38 H 4.431329 8.048757 9.365112 7.234493 8.165486 39 H 6.775211 9.892857 11.078182 9.497958 10.455022 40 H 7.123122 9.273900 8.908935 9.031076 9.981137 41 H 4.918675 7.252431 6.638673 6.581634 7.521699 42 H 5.266867 6.498082 2.223529 3.351841 3.512731 43 H 4.665767 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697916 14.237320 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892772 12.324712 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963403 3.794778 3.314530 3.603540 10.970626 16 C 5.585587 4.287879 4.230782 4.023359 11.126623 17 C 6.164489 5.232355 5.153831 4.838833 11.390303 18 C 6.426789 5.895005 5.519401 5.128040 11.275625 19 C 5.684572 5.397181 4.753098 5.074068 11.463576 20 C 4.800757 4.314423 3.553019 4.521196 11.461351 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045155 9.752324 3.743103 4.826375 27 C 13.051638 11.345190 10.984153 4.878498 3.505835 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201649 10.805742 10.184602 4.220038 3.506212 30 C 10.874597 9.433756 8.845837 2.835891 4.827376 31 C 14.591000 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520328 34 H 5.902524 4.280465 4.497731 4.099281 11.199931 35 H 7.457935 6.976291 6.602814 5.589719 11.059150 36 H 6.045343 4.895754 4.043622 2.567278 9.705362 37 H 10.040528 8.017698 8.055525 3.346330 7.734263 38 H 11.856885 9.961039 9.810059 4.102910 5.626888 39 H 13.959577 12.182851 11.891044 5.843220 3.488421 40 H 12.520681 11.278818 10.552385 4.848626 3.489105 41 H 10.099781 8.806460 8.111240 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124137 43 H 4.151366 2.778091 2.083262 5.080773 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478079 17 C 5.829827 5.736916 4.983531 3.819726 2.449179 18 C 6.391360 5.868030 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594232 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025019 4.833169 4.740237 25 C 10.210791 9.654777 7.302049 6.185060 5.971852 26 C 11.291936 10.882150 8.500251 7.339171 7.180192 27 C 12.584530 12.072423 9.698294 8.585111 8.353693 28 C 12.902374 12.175168 9.860202 8.844150 8.506488 29 C 11.976986 11.099682 8.855929 7.920910 7.521880 30 C 10.613106 9.796629 7.529125 6.552903 6.196908 31 C 14.298764 13.510445 11.216720 10.236580 9.861782 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484127 4.174891 2.766663 2.218302 35 H 7.446408 6.914753 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001849 5.728342 5.882282 38 H 11.217463 11.003553 8.619509 7.404036 7.348714 39 H 13.432251 13.013714 10.622383 9.482046 9.285724 40 H 12.407170 11.372997 9.224504 8.393384 7.923637 41 H 9.941884 8.980697 6.798077 5.919339 5.502410 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118188 4.180236 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699596 6.157466 24 C 4.860969 5.630492 6.082353 6.238042 5.773446 25 C 6.105732 6.701417 6.967914 7.142122 6.826915 26 C 7.152726 7.720162 8.096588 8.395858 8.116419 27 C 8.357605 8.823748 9.067715 9.361430 9.172626 28 C 8.656096 9.037558 9.059723 9.245413 9.128761 29 C 7.821208 8.191576 8.072386 8.128921 8.010041 30 C 6.520100 6.991624 6.968909 7.001934 6.781266 31 C 10.015424 10.325139 10.263991 10.451450 10.404201 32 H 5.661056 6.307460 6.994123 6.625288 5.796128 33 H 5.513204 6.101511 5.983738 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405511 3.727516 2.718331 37 H 5.621228 6.458006 7.295513 7.673831 7.171085 38 H 7.187466 7.815258 8.373091 8.753696 8.424319 39 H 9.204314 9.662467 9.977117 10.338357 10.159134 40 H 8.325601 8.618013 8.322248 8.283447 8.230911 41 H 5.995370 6.456530 6.290990 6.174150 5.936711 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478483 10.911178 33 H 5.010081 6.458026 8.786665 8.608776 9.785537 34 H 2.951543 3.071604 4.320593 4.694555 6.028800 35 H 4.933433 5.378254 6.852937 6.430170 7.136733 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207072 7.351742 43 H 3.058582 4.074478 6.036185 6.089148 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247122 13.642956 12.775555 11.401224 33 H 11.073780 12.194120 12.174532 11.022709 9.774948 34 H 6.933425 8.210311 8.679305 7.984123 6.664267 35 H 8.200552 9.058982 8.984131 8.029189 7.051689 36 H 6.271352 7.330501 7.305552 6.206343 4.917105 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740903 9.748210 8.641295 7.375103 43 H 8.490000 9.696143 9.919904 8.982806 7.668604 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069461 5.609527 6.086301 0.000000 35 H 10.102719 8.014941 6.976102 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960582 5.188710 37 H 6.628215 9.737434 9.759313 5.031187 7.670940 38 H 4.579060 11.772581 11.295514 6.808557 8.527458 39 H 2.673689 14.051953 13.176445 8.977418 9.943153 40 H 2.673786 13.254271 11.195607 8.607754 8.223717 41 H 4.593419 10.782257 8.884609 6.286181 6.423807 42 H 11.050821 5.198768 2.576540 4.790043 6.250703 43 H 11.275515 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334072 4.693354 2.450718 0.000000 40 H 6.514905 6.336639 4.950988 4.298106 0.000000 41 H 4.098359 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882787 10.717882 8.887755 43 H 3.195254 6.906441 8.553764 10.580831 9.396927 41 42 43 41 H 0.000000 42 H 6.536495 0.000000 43 H 7.011966 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812537665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000038 0.000021 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2342 42. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000877 0.000000095 -0.000000488 2 9 0.000000675 0.000001935 -0.000000430 3 9 0.000001136 -0.000000139 0.000000732 4 8 -0.000000435 0.000000015 -0.000000196 5 1 -0.000000363 0.000000106 -0.000000233 6 7 0.000000786 -0.000000153 0.000000524 7 7 0.000000099 -0.000000098 0.000000071 8 7 0.000000452 -0.000000423 0.000000464 9 7 -0.000000422 -0.000000177 -0.000000208 10 7 -0.000000753 -0.000000575 0.000000017 11 6 0.000000422 0.000000236 0.000000070 12 6 0.000000918 -0.000000394 0.000000495 13 6 0.000000253 -0.000000634 0.000000398 14 6 0.000000070 -0.000000183 0.000000103 15 6 0.000000553 0.000000497 0.000000039 16 6 0.000000347 0.000000889 -0.000000223 17 6 0.000000634 0.000001359 -0.000000212 18 6 0.000001293 0.000001190 0.000000132 19 6 0.000001657 0.000000765 0.000000457 20 6 0.000001169 0.000000331 0.000000331 21 6 0.000000111 -0.000000267 0.000000230 22 6 -0.000000312 -0.000000153 -0.000000088 23 6 -0.000001131 -0.000000013 -0.000000580 24 6 -0.000000694 -0.000000191 -0.000000266 25 6 -0.000000703 -0.000000250 -0.000000253 26 6 -0.000001243 -0.000000169 -0.000000450 27 6 -0.000001158 -0.000000110 -0.000000455 28 6 -0.000000732 -0.000000418 -0.000000105 29 6 -0.000000315 -0.000000634 0.000000213 30 6 -0.000000203 -0.000000384 0.000000120 31 6 -0.000000556 -0.000000677 -0.000000405 32 1 0.000000206 0.000000377 -0.000000023 33 1 0.000001259 -0.000000582 0.000000871 34 1 -0.000000099 0.000000914 -0.000000421 35 1 0.000001478 0.000001585 0.000000123 36 1 0.000000357 -0.000000564 0.000000388 37 1 -0.000001529 0.000000128 -0.000000811 38 1 -0.000001558 -0.000000009 -0.000000778 39 1 -0.000001542 -0.000000171 -0.000000713 40 1 0.000000134 -0.000000712 0.000000331 41 1 0.000000133 -0.000000528 0.000000256 42 1 0.000000604 -0.000000824 0.000000633 43 1 -0.000000118 -0.000000992 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000060 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 67 79 80 104 DE= 2.32D-11 DEPred=-1.16D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00047 0.00134 0.00190 0.00326 0.00672 Eigenvalues --- 0.01067 0.01428 0.01521 0.01600 0.01805 Eigenvalues --- 0.01841 0.01894 0.01939 0.01952 0.02055 Eigenvalues --- 0.02117 0.02126 0.02169 0.02171 0.02198 Eigenvalues --- 0.02209 0.02227 0.02235 0.02355 0.02360 Eigenvalues --- 0.02400 0.02501 0.02581 0.02596 0.02849 Eigenvalues --- 0.02960 0.03590 0.03857 0.05259 0.05505 Eigenvalues --- 0.05652 0.05838 0.06424 0.06670 0.07010 Eigenvalues --- 0.07536 0.08550 0.09125 0.10394 0.12256 Eigenvalues --- 0.12974 0.14459 0.14874 0.15845 0.15914 Eigenvalues --- 0.15934 0.15989 0.16010 0.16016 0.16080 Eigenvalues --- 0.16562 0.17700 0.19658 0.19778 0.21388 Eigenvalues --- 0.21889 0.22319 0.22528 0.22874 0.23794 Eigenvalues --- 0.24066 0.24182 0.24354 0.24751 0.24958 Eigenvalues --- 0.25141 0.25783 0.25994 0.27085 0.27835 Eigenvalues --- 0.28964 0.29759 0.30530 0.31444 0.32116 Eigenvalues --- 0.33005 0.33822 0.34424 0.34991 0.35030 Eigenvalues --- 0.35229 0.35244 0.35368 0.35426 0.35478 Eigenvalues --- 0.35495 0.35525 0.35643 0.35759 0.35887 Eigenvalues --- 0.36029 0.36108 0.36860 0.40007 0.42177 Eigenvalues --- 0.42748 0.42923 0.44480 0.45957 0.46458 Eigenvalues --- 0.46818 0.47356 0.48003 0.48983 0.49130 Eigenvalues --- 0.50334 0.51030 0.51938 0.52779 0.53702 Eigenvalues --- 0.54533 0.56074 0.56890 0.59753 0.60352 Eigenvalues --- 0.64831 0.67508 1.27109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.07422096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25773 0.74227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 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D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69839 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00002 -0.00002 0.00000 -0.08939 D76 3.02496 0.00000 0.00002 -0.00001 0.00001 3.02497 D77 1.25000 0.00000 0.00002 -0.00002 0.00001 1.25000 D78 -1.91883 0.00000 0.00002 -0.00001 0.00001 -1.91883 D79 -2.68622 0.00000 0.00002 -0.00001 0.00001 -2.68621 D80 0.42814 0.00000 0.00002 -0.00001 0.00001 0.42814 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13890 -0.00000 -0.00002 -0.00001 -0.00003 3.13887 D86 -0.00270 -0.00000 -0.00002 -0.00001 -0.00003 -0.00273 D87 -0.00354 -0.00000 -0.00002 -0.00001 -0.00003 -0.00356 D88 3.13804 -0.00000 -0.00002 -0.00001 -0.00003 3.13801 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D100 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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=-2.015346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736375 5.274835 7.320908 2 9 0 -1.123057 7.876809 3.772116 3 9 0 3.835515 9.718888 3.966030 4 8 0 3.139507 5.676843 4.877743 5 1 0 3.375742 5.429609 3.957688 6 7 0 5.315260 7.409269 0.968791 7 7 0 4.492601 6.003544 2.517637 8 7 0 4.995973 7.113671 3.109384 9 7 0 2.017746 7.547258 8.472106 10 7 0 -0.450956 9.375547 15.436309 11 6 0 4.704414 6.230978 1.235747 12 6 0 5.476671 7.937737 2.169081 13 6 0 4.934624 7.259115 4.554450 14 6 0 3.531353 6.986393 5.059809 15 6 0 2.381322 8.044127 4.921556 16 6 0 1.045419 7.519575 4.568111 17 6 0 0.091975 8.346700 4.105581 18 6 0 0.284470 9.777078 4.191870 19 6 0 1.559836 10.217625 4.181932 20 6 0 2.590002 9.395361 4.385759 21 6 0 3.041200 7.614136 6.291960 22 6 0 2.292250 6.927066 7.364076 23 6 0 1.092778 5.481150 8.897040 24 6 0 1.334490 6.743300 9.357974 25 6 0 0.942932 7.293599 10.668790 26 6 0 0.244998 6.523176 11.605704 27 6 0 -0.115618 7.053170 12.831506 28 6 0 0.219788 8.374862 13.142178 29 6 0 0.916667 9.154826 12.215375 30 6 0 1.272148 8.614038 10.991697 31 6 0 -0.151424 8.928556 14.411425 32 1 0 4.408204 5.522845 0.475162 33 1 0 5.924576 8.892974 2.399446 34 1 0 0.838225 6.466241 4.697961 35 1 0 -0.579174 10.397480 4.425235 36 1 0 3.648581 8.419263 6.691401 37 1 0 0.584076 4.666024 9.389167 38 1 0 -0.022944 5.497302 11.381941 39 1 0 -0.656087 6.448227 13.550095 40 1 0 1.176445 10.179101 12.456424 41 1 0 1.811906 9.211827 10.268408 42 1 0 5.280241 8.255150 4.811202 43 1 0 5.595953 6.520721 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922572 4.201640 0.000000 5 H 3.744694 5.124687 4.313858 0.981547 0.000000 6 N 7.596948 7.037694 4.062933 4.797406 4.076062 7 N 5.585626 6.051319 4.041459 2.740019 1.910634 8 N 5.634113 6.201945 2.977862 2.939054 2.486127 9 N 2.562875 5.662434 5.322122 4.204312 5.168032 10 N 9.352004 11.779275 12.249858 11.749687 12.726853 11 C 6.837591 6.565161 4.513862 4.002516 3.133133 12 C 6.900883 6.791895 3.015779 4.232120 3.728770 13 C 4.671130 6.139144 2.757673 2.414654 2.476556 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486122 2.958651 16 C 3.618587 2.337415 3.603348 2.806553 3.189198 17 C 4.741175 1.344730 3.989545 4.124539 4.394817 18 C 5.671780 2.401738 3.558695 5.043172 5.339596 19 C 5.857944 3.584031 2.339673 4.857800 5.125709 20 C 5.130547 4.058246 1.353567 3.790960 4.065442 21 C 2.869430 4.874387 3.235872 2.400579 3.214483 22 C 1.743768 5.046634 4.660757 2.909082 3.875541 23 C 1.714927 6.075685 7.056620 4.514658 5.441671 24 C 2.543135 6.206947 6.646977 4.946502 5.920776 25 C 3.989144 7.223057 7.692597 6.401177 7.377799 26 C 4.705532 8.066536 9.026019 7.372918 8.336042 27 C 6.079395 9.152370 10.065494 8.703589 9.673169 28 C 6.767377 9.478890 9.953973 9.170875 10.148371 29 C 6.299370 8.779660 8.768668 8.418921 9.386889 30 C 4.984022 7.642177 7.559864 7.035238 8.002686 31 C 8.196883 10.735229 11.208327 10.596931 11.574289 32 H 7.352851 6.856085 5.488252 4.584325 3.633546 33 H 7.406264 7.251616 2.738703 4.923624 4.573791 34 H 3.017611 2.587183 4.483211 2.439542 2.839296 35 H 6.323621 2.660104 4.490082 6.026423 6.367080 36 H 3.733663 5.620054 3.025164 3.327068 4.060254 37 H 2.444615 6.691391 8.094054 5.282511 6.154465 38 H 4.431329 8.048710 9.365107 7.234494 8.165487 39 H 6.775211 9.892815 11.078177 9.497960 10.455023 40 H 7.123122 9.273913 8.908941 9.031076 9.981137 41 H 4.918675 7.252454 6.638681 6.581634 7.521698 42 H 5.266866 6.498081 2.223528 3.351841 3.512731 43 H 4.665765 6.966125 3.798174 2.600940 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630510 6.149521 0.000000 10 N 15.697915 14.237319 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200331 14.602171 13 C 3.608930 2.433198 1.453661 4.892774 12.324716 14 C 4.483032 2.890092 2.442431 3.774830 11.368315 15 C 4.963404 3.794774 3.314531 3.603536 10.970620 16 C 5.585589 4.287874 4.230782 4.023353 11.126612 17 C 6.164489 5.232348 5.153830 4.838827 11.390289 18 C 6.426788 5.894997 5.519400 5.128037 11.275614 19 C 5.684571 5.397173 4.753097 5.074065 11.463568 20 C 4.800756 4.314416 3.553018 4.521194 11.461347 21 C 5.792188 4.352711 3.768340 2.409350 9.945694 22 C 7.090189 5.402076 5.044536 1.299122 8.870241 23 C 9.187171 7.247653 7.169171 2.303245 7.766047 24 C 9.309588 7.570411 7.251793 1.377661 6.860226 25 C 10.640517 8.983635 8.579285 2.458656 5.385783 26 C 11.816794 10.045154 9.752328 3.743103 4.826376 27 C 13.051638 11.345189 10.984156 4.878498 3.505835 28 C 13.232065 11.694485 11.183001 5.072195 2.591197 29 C 12.201649 10.805740 10.184602 4.220038 3.506212 30 C 10.874597 9.433754 8.845837 2.835891 4.827375 31 C 14.591000 13.099041 12.550921 6.472156 1.157543 32 H 2.150585 2.099975 3.132942 8.588577 16.195390 33 H 2.149283 3.226969 2.128905 7.345166 14.520333 34 H 5.902528 4.280463 4.497733 4.099273 11.199918 35 H 7.457933 6.976283 6.602812 5.589717 11.059138 36 H 6.045343 4.895751 4.043622 2.567280 9.705364 37 H 10.040529 8.017697 8.055525 3.346330 7.734263 38 H 11.856885 9.961040 9.810064 4.102910 5.626889 39 H 13.959577 12.182851 11.891048 5.843220 3.488422 40 H 12.520681 11.278815 10.552384 4.848626 3.489104 41 H 10.099781 8.806456 8.111237 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124141 43 H 4.151366 2.778095 2.083263 5.080776 12.382850 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719052 4.143504 2.696361 1.568594 0.000000 16 C 5.114037 5.056303 3.897942 2.589579 1.478079 17 C 5.829822 5.736919 4.983531 3.819726 2.449179 18 C 6.391353 5.868033 5.300522 4.368465 2.816442 19 C 5.870411 4.958937 4.503415 3.885667 2.438437 20 C 4.940307 3.920611 3.176359 2.672753 1.468488 21 C 5.499518 4.799414 2.594231 1.467143 1.580614 22 C 6.622650 6.176567 3.871227 2.616973 2.687316 23 C 8.503032 8.397546 6.064572 4.789232 4.902415 24 C 8.808486 8.382394 6.025021 4.833169 4.740234 25 C 10.210789 9.654779 7.302052 6.185060 5.971848 26 C 11.291934 10.882153 8.500258 7.339172 7.180182 27 C 12.584528 12.072427 9.698300 8.585112 8.353684 28 C 12.902372 12.175170 9.860206 8.844151 8.506483 29 C 11.976984 11.099684 8.855929 7.920910 7.521879 30 C 10.613105 9.796630 7.529124 6.552903 6.196909 31 C 14.298762 13.510447 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464565 4.891812 5.498685 33 H 3.151066 1.079891 2.879851 4.054639 4.431278 34 H 5.195160 5.484133 4.174893 2.766664 2.218302 35 H 7.446400 6.914755 6.345708 5.379093 3.814334 36 H 5.972230 4.901547 2.750711 2.174616 2.208851 37 H 9.268470 9.315109 7.001849 5.728342 5.882281 38 H 11.217461 11.003557 8.619518 7.404037 7.348700 39 H 13.432249 13.013718 10.622393 9.482048 9.285712 40 H 12.407168 11.372998 9.224501 8.393384 7.923641 41 H 9.941883 8.980697 6.798072 5.919338 5.502417 42 H 4.148823 2.668359 1.085107 2.174893 2.908683 43 H 3.893031 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638891 3.743640 4.085126 3.663989 2.647630 22 C 3.118185 4.180235 4.713453 4.635758 3.879627 23 C 4.785086 5.671954 6.422381 6.699596 6.157465 24 C 4.860962 5.630485 6.082349 6.238039 5.773444 25 C 6.105723 6.701408 6.967907 7.142117 6.826911 26 C 7.152706 7.720137 8.096565 8.395841 8.116409 27 C 8.357586 8.823723 9.067693 9.361414 9.172616 28 C 8.656086 9.037545 9.059713 9.245406 9.128757 29 C 7.821207 8.191578 8.072391 8.128925 8.010043 30 C 6.520102 6.991629 6.968918 7.001940 6.781270 31 C 10.015413 10.325126 10.263980 10.451442 10.404196 32 H 5.661050 6.307451 6.994112 6.625278 5.796120 33 H 5.513212 6.101520 5.983746 4.897235 3.913721 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477679 4.397861 4.405514 3.727519 2.718334 37 H 5.621226 6.458005 7.295514 7.673832 7.171085 38 H 7.187438 7.815221 8.373057 8.753672 8.424304 39 H 9.204290 9.662435 9.977087 10.338334 10.159121 40 H 8.325607 8.618024 8.322264 8.283459 8.230919 41 H 5.995383 6.456551 6.291016 6.174170 5.936723 42 H 4.305099 5.236830 5.259045 4.253081 2.952705 43 H 4.680181 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330667 7.342087 9.051067 9.478480 10.911175 33 H 5.010085 6.458029 8.786668 8.608780 9.785542 34 H 2.951541 3.071599 4.320586 4.694546 6.028788 35 H 4.933435 5.378256 6.852939 6.430168 7.136727 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474874 6.207074 7.351746 43 H 3.058582 4.074478 6.036187 6.089151 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642952 12.775552 11.401221 33 H 11.073786 12.194126 12.174537 11.022712 9.774951 34 H 6.933403 8.210290 8.679292 7.984119 6.664266 35 H 8.200527 9.058957 8.984121 8.029198 7.051701 36 H 6.271356 7.330505 7.305554 6.206343 4.917105 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740910 9.748214 8.641294 7.375102 43 H 8.490013 9.696156 9.919910 8.982805 7.668601 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069448 5.609525 6.086309 0.000000 35 H 10.102708 8.014929 6.976111 4.187844 0.000000 36 H 8.619640 6.899848 4.881130 3.960580 5.188715 37 H 6.628214 9.737432 9.759316 5.031182 7.670943 38 H 4.579060 11.772576 11.295521 6.808527 8.527420 39 H 2.673688 14.051948 13.176452 8.977392 9.943118 40 H 2.673786 13.254268 11.195609 8.607756 8.223739 41 H 4.593418 10.782255 8.884610 6.286190 6.423840 42 H 11.050825 5.198768 2.576539 4.790043 6.250703 43 H 11.275522 4.796832 3.545793 4.768539 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242909 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950989 4.298106 0.000000 41 H 4.098355 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882797 10.717892 8.887752 43 H 3.195253 6.906442 8.553782 10.580848 9.396921 41 42 43 41 H 0.000000 42 H 6.536488 0.000000 43 H 7.011955 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815338533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000029 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3293 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1756 1314. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000035 -0.000000535 2 9 0.000000548 0.000001820 -0.000000490 3 9 0.000001383 -0.000000049 0.000000674 4 8 -0.000000471 -0.000000029 -0.000000255 5 1 -0.000000355 0.000000098 -0.000000154 6 7 0.000000915 -0.000000070 0.000000360 7 7 0.000000220 -0.000000023 -0.000000100 8 7 0.000000465 -0.000000195 0.000000404 9 7 -0.000000364 -0.000000292 -0.000000051 10 7 -0.000000521 -0.000000921 -0.000000619 11 6 0.000000204 -0.000000139 0.000000192 12 6 0.000000938 -0.000000439 0.000000837 13 6 0.000000095 -0.000000651 0.000000404 14 6 -0.000000015 0.000000099 0.000000122 15 6 0.000000484 0.000000067 -0.000000109 16 6 0.000000341 0.000001009 -0.000000187 17 6 0.000000841 0.000001478 -0.000000193 18 6 0.000001328 0.000001091 0.000000151 19 6 0.000001484 0.000000837 0.000000311 20 6 0.000000997 0.000000422 0.000000538 21 6 0.000000251 -0.000000405 0.000000418 22 6 -0.000000315 -0.000000082 -0.000000122 23 6 -0.000001082 0.000000116 -0.000000635 24 6 -0.000000706 -0.000000104 -0.000000252 25 6 -0.000000701 -0.000000204 -0.000000232 26 6 -0.000001135 -0.000000098 -0.000000631 27 6 -0.000001118 -0.000000144 -0.000000425 28 6 -0.000000751 -0.000000564 -0.000000112 29 6 -0.000000274 -0.000000514 0.000000143 30 6 -0.000000266 -0.000000625 0.000000004 31 6 -0.000000821 -0.000000196 0.000000437 32 1 0.000000249 0.000000394 -0.000000098 33 1 0.000001209 -0.000000578 0.000000854 34 1 -0.000000088 0.000000914 -0.000000458 35 1 0.000001543 0.000001608 0.000000154 36 1 0.000000356 -0.000000475 0.000000355 37 1 -0.000001540 0.000000100 -0.000000823 38 1 -0.000001552 -0.000000041 -0.000000765 39 1 -0.000001513 -0.000000189 -0.000000667 40 1 0.000000110 -0.000000700 0.000000347 41 1 0.000000095 -0.000000493 0.000000234 42 1 0.000000625 -0.000000825 0.000000663 43 1 -0.000000059 -0.000001042 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000061 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 66 67 79 80 105 DE= 3.18D-12 DEPred=-2.02D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00037 0.00132 0.00205 0.00299 0.00706 Eigenvalues --- 0.01125 0.01386 0.01520 0.01586 0.01745 Eigenvalues --- 0.01820 0.01864 0.01911 0.01975 0.02068 Eigenvalues --- 0.02117 0.02125 0.02164 0.02170 0.02199 Eigenvalues --- 0.02211 0.02227 0.02234 0.02339 0.02373 Eigenvalues --- 0.02396 0.02501 0.02578 0.02610 0.02737 Eigenvalues --- 0.03000 0.03482 0.03770 0.05258 0.05313 Eigenvalues --- 0.05632 0.05800 0.06433 0.06678 0.07060 Eigenvalues --- 0.07514 0.08287 0.09106 0.10278 0.12275 Eigenvalues --- 0.13080 0.14101 0.14947 0.15835 0.15891 Eigenvalues --- 0.15921 0.15969 0.16003 0.16015 0.16084 Eigenvalues --- 0.16453 0.17611 0.19708 0.19840 0.21262 Eigenvalues --- 0.21965 0.22232 0.22542 0.22866 0.23895 Eigenvalues --- 0.24033 0.24262 0.24367 0.24763 0.24963 Eigenvalues --- 0.25151 0.25751 0.26032 0.26962 0.27760 Eigenvalues --- 0.29155 0.29603 0.30785 0.31395 0.32081 Eigenvalues --- 0.33008 0.33646 0.34441 0.34975 0.35000 Eigenvalues --- 0.35154 0.35279 0.35381 0.35424 0.35476 Eigenvalues --- 0.35486 0.35522 0.35651 0.35725 0.35925 Eigenvalues --- 0.36026 0.36107 0.36500 0.40012 0.42297 Eigenvalues --- 0.42646 0.42751 0.44207 0.45963 0.46495 Eigenvalues --- 0.46751 0.47320 0.48035 0.48917 0.49260 Eigenvalues --- 0.50438 0.50942 0.51991 0.52575 0.53504 Eigenvalues --- 0.54448 0.56049 0.56845 0.59681 0.60492 Eigenvalues --- 0.64824 0.66554 1.23790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.99605005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83561 0.16439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00001 3.04041 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08269 -0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00001 -0.21595 D60 -2.56736 -0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00001 -0.00001 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00001 -0.00001 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 -0.00000 0.00004 0.00004 -0.08935 D76 3.02497 0.00000 -0.00000 0.00003 0.00003 3.02500 D77 1.25000 0.00000 -0.00000 0.00003 0.00003 1.25004 D78 -1.91883 -0.00000 -0.00000 0.00003 0.00003 -1.91880 D79 -2.68621 0.00000 -0.00000 0.00003 0.00003 -2.68618 D80 0.42814 -0.00000 -0.00000 0.00003 0.00003 0.42817 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D86 -0.00273 0.00000 0.00000 0.00001 0.00001 -0.00272 D87 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00355 D88 3.13801 0.00000 0.00000 0.00001 0.00001 3.13803 D89 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.045199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736430 5.274814 7.320925 2 9 0 -1.123059 7.876857 3.772176 3 9 0 3.835536 9.718886 3.966038 4 8 0 3.139499 5.676840 4.877736 5 1 0 3.375733 5.429604 3.957680 6 7 0 5.315221 7.409267 0.968770 7 7 0 4.492592 6.003529 2.517620 8 7 0 4.995964 7.113657 3.109366 9 7 0 2.017758 7.547251 8.472104 10 7 0 -0.451035 9.375567 15.436268 11 6 0 4.704385 6.230971 1.235728 12 6 0 5.476646 7.937730 2.169060 13 6 0 4.934630 7.259095 4.554433 14 6 0 3.531360 6.986386 5.059804 15 6 0 2.381339 8.044130 4.921565 16 6 0 1.045426 7.519593 4.568133 17 6 0 0.091983 8.346733 4.105627 18 6 0 0.284494 9.777107 4.191931 19 6 0 1.559864 10.217642 4.181974 20 6 0 2.590026 9.395367 4.385780 21 6 0 3.041226 7.614125 6.291964 22 6 0 2.292277 6.927055 7.364081 23 6 0 1.092827 5.481130 8.897054 24 6 0 1.334513 6.743290 9.357977 25 6 0 0.942937 7.293595 10.668785 26 6 0 0.245024 6.523164 11.605708 27 6 0 -0.115612 7.053164 12.831502 28 6 0 0.219751 8.374871 13.142156 29 6 0 0.916610 9.154843 12.215343 30 6 0 1.272112 8.614048 10.991675 31 6 0 -0.151484 8.928574 14.411392 32 1 0 4.408170 5.522840 0.475143 33 1 0 5.924546 8.892970 2.399423 34 1 0 0.838225 6.466260 4.697975 35 1 0 -0.579139 10.397517 4.425320 36 1 0 3.648614 8.419248 6.691402 37 1 0 0.584138 4.665999 9.389186 38 1 0 -0.022885 5.497278 11.381959 39 1 0 -0.656064 6.448214 13.550097 40 1 0 1.176354 10.179130 12.456377 41 1 0 1.811853 9.211843 10.268379 42 1 0 5.280261 8.255123 4.811189 43 1 0 5.595955 6.520689 5.014197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247944 0.000000 3 F 5.950738 5.293233 0.000000 4 O 2.845944 4.922574 4.201642 0.000000 5 H 3.744688 5.124703 4.313865 0.981547 0.000000 6 N 7.596940 7.037696 4.062933 4.797403 4.076059 7 N 5.585624 6.051347 4.041474 2.740024 1.910638 8 N 5.634104 6.201954 2.977868 2.939054 2.486125 9 N 2.562875 5.662393 5.322118 4.204310 5.168031 10 N 9.352003 11.779167 12.249846 11.749686 12.726852 11 C 6.837588 6.565181 4.513872 4.002517 3.133134 12 C 6.900872 6.791891 3.015773 4.232116 3.728765 13 C 4.671116 6.139149 2.757678 2.414653 2.476552 14 C 3.356176 4.910656 2.958953 1.378991 1.913757 15 C 3.720476 3.691866 2.415063 2.486119 2.958655 16 C 3.618616 2.337415 3.603349 2.806552 3.189207 17 C 4.741206 1.344730 3.989547 4.124541 4.394832 18 C 5.671804 2.401739 3.558696 5.043171 5.339608 19 C 5.857963 3.584031 2.339673 4.857799 5.125719 20 C 5.130561 4.058248 1.353567 3.790961 4.065449 21 C 2.869429 4.874384 3.235874 2.400578 3.214484 22 C 1.743768 5.046625 4.660758 2.909079 3.875539 23 C 1.714927 6.075691 7.056624 4.514652 5.441666 24 C 2.543135 6.206916 6.646976 4.946499 5.920773 25 C 3.989144 7.223001 7.692593 6.401175 7.377797 26 C 4.705533 8.066496 9.026017 7.372914 8.336039 27 C 6.079395 9.152311 10.065490 8.703586 9.673166 28 C 6.767377 9.478801 9.953964 9.170875 10.148370 29 C 6.299370 8.779554 8.768655 8.418921 9.386889 30 C 4.984022 7.642085 7.559853 7.035238 8.002686 31 C 8.196884 10.735128 11.208316 10.596931 11.574288 32 H 7.352853 6.856114 5.488266 4.584328 3.633550 33 H 7.406250 7.251597 2.738683 4.923618 4.573786 34 H 3.017645 2.587184 4.483211 2.439541 2.839302 35 H 6.323644 2.660108 4.490082 6.026420 6.367092 36 H 3.733659 5.620047 3.025162 3.327069 4.060254 37 H 2.444614 6.691407 8.094059 5.282505 6.154458 38 H 4.431329 8.048700 9.365109 7.234489 8.165482 39 H 6.775211 9.892767 11.078175 9.497956 10.455019 40 H 7.123122 9.273786 8.908924 9.031078 9.981138 41 H 4.918675 7.252348 6.638666 6.581636 7.521700 42 H 5.266854 6.498087 2.223536 3.351841 3.512729 43 H 4.665740 6.966128 3.798180 2.600938 2.689996 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354966 0.000000 9 N 8.197092 6.630518 6.149526 0.000000 10 N 15.697915 14.237330 13.665231 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602177 13 C 3.608930 2.433198 1.453661 4.892783 12.324738 14 C 4.483028 2.890099 2.442431 3.774832 11.368319 15 C 4.963396 3.794785 3.314530 3.603527 10.970599 16 C 5.585582 4.287891 4.230784 4.023330 11.126562 17 C 6.164489 5.232374 5.153838 4.838791 11.390206 18 C 6.426791 5.895023 5.519408 5.127996 11.275520 19 C 5.684571 5.397195 4.753103 5.074038 11.463504 20 C 4.800753 4.314434 3.553022 4.521180 11.461315 21 C 5.792186 4.352719 3.768342 2.409350 9.945695 22 C 7.090185 5.402081 5.044536 1.299122 8.870241 23 C 9.187165 7.247653 7.169166 2.303245 7.766046 24 C 9.309583 7.570415 7.251795 1.377661 6.860225 25 C 10.640513 8.983642 8.579290 2.458656 5.385783 26 C 11.816790 10.045158 9.752330 3.743103 4.826374 27 C 13.051634 11.345195 10.984161 4.878498 3.505833 28 C 13.232064 11.694494 11.183011 5.072195 2.591196 29 C 12.201648 10.805752 10.184615 4.220038 3.506213 30 C 10.874596 9.433764 8.845848 2.835891 4.827376 31 C 14.590998 13.099051 12.550933 6.472156 1.157542 32 H 2.150585 2.099977 3.132944 8.588579 16.195389 33 H 2.149283 3.226969 2.128905 7.345162 14.520340 34 H 5.902518 4.280475 4.497732 4.099255 11.199875 35 H 7.457938 6.976310 6.602821 5.589665 11.059013 36 H 6.045341 4.895758 4.043624 2.567288 9.705378 37 H 10.040521 8.017695 8.055519 3.346330 7.734262 38 H 11.856878 9.961041 9.810062 4.102910 5.626887 39 H 13.959572 12.182855 11.891051 5.843220 3.488419 40 H 12.520682 11.278829 10.552400 4.848626 3.489106 41 H 10.099781 8.806469 8.111252 2.457614 5.643983 42 H 3.934574 3.309163 2.068809 4.954524 12.124168 43 H 4.151368 2.778086 2.083261 5.080792 12.382891 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070650 3.611868 1.516224 0.000000 15 C 4.719055 4.143492 2.696361 1.568592 0.000000 16 C 5.114044 5.056293 3.897943 2.589579 1.478079 17 C 5.829839 5.736913 4.983535 3.819727 2.449179 18 C 6.391373 5.868028 5.300525 4.368463 2.816440 19 C 5.870428 4.958931 4.503418 3.885665 2.438436 20 C 4.940318 3.920602 3.176361 2.672753 1.468488 21 C 5.499521 4.799409 2.594232 1.467143 1.580616 22 C 6.622651 6.176561 3.871227 2.616972 2.687317 23 C 8.503030 8.397538 6.064566 4.789230 4.902421 24 C 8.808486 8.382390 6.025025 4.833169 4.740229 25 C 10.210789 9.654778 7.302061 6.185061 5.971837 26 C 11.291933 10.882150 8.500263 7.339172 7.180177 27 C 12.584527 12.072426 9.698310 8.585112 8.353674 28 C 12.902374 12.175174 9.860224 8.844154 8.506465 29 C 11.976987 11.099689 8.855952 7.920914 7.521856 30 C 10.613107 9.796634 7.529144 6.552906 6.196888 31 C 14.298763 13.510451 11.216744 10.236583 9.861757 32 H 1.080594 3.137306 4.464566 4.891817 5.498692 33 H 3.151066 1.079891 2.879853 4.054630 4.431258 34 H 5.195161 5.484120 4.174892 2.766664 2.218302 35 H 7.446423 6.914751 6.345708 5.379088 3.814331 36 H 5.972234 4.901544 2.750714 2.174616 2.208850 37 H 9.268465 9.315099 7.001840 5.728339 5.882290 38 H 11.217458 11.003551 8.619516 7.404036 7.348702 39 H 13.432248 13.013715 10.622399 9.482048 9.285705 40 H 12.407172 11.373006 9.224531 8.393388 7.923610 41 H 9.941887 8.980703 6.798098 5.919343 5.502389 42 H 4.148825 2.668361 1.085107 2.174893 2.908686 43 H 3.893027 3.180730 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379245 1.349348 0.000000 20 C 2.436713 2.723663 2.344948 1.333756 0.000000 21 C 2.638891 3.743637 4.085120 3.663985 2.647630 22 C 3.118183 4.180228 4.713441 4.635752 3.879626 23 C 4.785095 5.671960 6.422383 6.699600 6.157470 24 C 4.860949 5.630461 6.082320 6.238021 5.773436 25 C 6.105697 6.701363 6.967857 7.142084 6.826896 26 C 7.152691 7.720106 8.096530 8.395820 8.116400 27 C 8.357561 8.823678 9.067642 9.361381 9.172601 28 C 8.656044 9.037475 9.059635 9.245353 9.128731 29 C 7.821155 8.191492 8.072294 8.128858 8.010009 30 C 6.520054 6.991553 6.968832 7.001881 6.781239 31 C 10.015367 10.325047 10.263892 10.451382 10.404166 32 H 5.661063 6.307476 6.994140 6.625300 5.796136 33 H 5.513191 6.101500 5.983725 4.897213 3.913699 34 H 1.081343 2.108064 3.394762 3.854852 3.427235 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477677 4.397853 4.405501 3.727509 2.718328 37 H 5.621240 6.458019 7.295524 7.673841 7.171093 38 H 7.187438 7.815215 8.373047 8.753668 8.424305 39 H 9.204271 9.662399 9.977046 10.338309 10.159110 40 H 8.325543 8.617921 8.322146 8.283375 8.230875 41 H 5.995325 6.456460 6.290912 6.174095 5.936683 42 H 4.305103 5.236836 5.259050 4.253087 2.952710 43 H 4.680181 5.869723 6.284266 5.536251 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306955 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823054 7.722864 6.621261 5.702689 4.228241 32 H 6.330673 7.342091 9.051067 9.478481 10.911175 33 H 5.010076 6.458021 8.786658 8.608774 9.785539 34 H 2.951543 3.071600 4.320598 4.694536 6.028767 35 H 4.933424 5.378239 6.852936 6.430128 7.136660 36 H 1.084755 2.125744 4.475431 3.908263 4.940381 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064058 4.650090 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759865 4.148382 6.474870 6.207081 7.351758 43 H 3.058584 4.074479 6.036176 6.089159 7.363581 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421195 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642952 12.775553 11.401222 33 H 11.073782 12.194124 12.174540 11.022717 9.774954 34 H 6.933391 8.210270 8.679257 7.984075 6.664226 35 H 8.200478 9.058888 8.984016 8.029070 7.051589 36 H 6.271361 7.330512 7.305566 6.206358 4.917119 37 H 2.911534 4.247087 5.288978 5.314830 4.316060 38 H 1.083642 2.128510 3.381968 3.867164 3.397586 39 H 2.144347 1.083712 2.155337 3.403044 3.867069 40 H 3.867441 3.403168 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740923 9.748236 8.641323 7.375127 43 H 8.490023 9.696174 9.919943 8.982848 7.668638 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461308 4.166536 0.000000 34 H 10.069409 5.609532 6.086289 0.000000 35 H 10.102590 8.014962 6.976090 4.187845 0.000000 36 H 8.619652 6.899853 4.881123 3.960581 5.188696 37 H 6.628215 9.737431 9.759305 5.031199 7.670951 38 H 4.579060 11.772575 11.295513 6.808530 8.527402 39 H 2.673689 14.051947 13.176448 8.977377 9.943061 40 H 2.673785 13.254269 11.195618 8.607703 8.223584 41 H 4.593418 10.782257 8.884615 6.286142 6.423707 42 H 11.050850 5.198770 2.576542 4.790046 6.250705 43 H 11.275559 4.796827 3.545805 4.768537 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514921 6.336639 4.950988 4.298105 0.000000 41 H 4.098373 4.790090 4.290025 4.949539 2.475245 42 H 2.494877 7.476192 8.882797 10.717901 8.887787 43 H 3.195259 6.906426 8.553778 10.580860 9.396974 41 42 43 41 H 0.000000 42 H 6.536520 0.000000 43 H 7.012001 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203074 0.0637710 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4821424983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000008 0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3299 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2747 1230. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000175 -0.000000454 2 9 0.000000622 0.000001973 -0.000000508 3 9 0.000001613 -0.000000024 0.000000581 4 8 -0.000000152 -0.000000035 -0.000000520 5 1 -0.000000482 0.000000147 -0.000000116 6 7 0.000001024 0.000000042 0.000000768 7 7 -0.000000473 -0.000000383 0.000000176 8 7 0.000000397 -0.000000588 0.000000333 9 7 0.000000061 -0.000000136 -0.000000132 10 7 -0.000001017 0.000000056 0.000001315 11 6 0.000000785 0.000000478 0.000000389 12 6 0.000000833 -0.000000195 -0.000000347 13 6 0.000000482 -0.000000581 0.000000443 14 6 -0.000000140 -0.000000562 0.000000364 15 6 0.000000268 0.000000491 0.000000357 16 6 0.000000397 0.000000997 -0.000000159 17 6 0.000000948 0.000000922 -0.000000102 18 6 0.000001180 0.000001486 0.000000114 19 6 0.000001317 0.000001310 0.000000330 20 6 0.000001039 -0.000000505 0.000000671 21 6 0.000000080 0.000000101 -0.000000235 22 6 -0.000000404 -0.000000217 -0.000000234 23 6 -0.000001275 -0.000000097 -0.000000774 24 6 -0.000000803 -0.000000225 -0.000000136 25 6 -0.000000799 -0.000000225 -0.000000239 26 6 -0.000001242 -0.000000269 -0.000000501 27 6 -0.000001364 -0.000000504 -0.000000410 28 6 -0.000000586 -0.000000367 -0.000000350 29 6 -0.000000031 -0.000000357 0.000000029 30 6 -0.000000273 -0.000000330 0.000000093 31 6 -0.000000369 -0.000001306 -0.000001321 32 1 0.000000212 0.000000335 0.000000118 33 1 0.000001279 -0.000000676 0.000001000 34 1 -0.000000036 0.000001135 -0.000000422 35 1 0.000001497 0.000001434 -0.000000018 36 1 0.000000367 -0.000000720 0.000000480 37 1 -0.000001598 0.000000208 -0.000000814 38 1 -0.000001560 0.000000094 -0.000000740 39 1 -0.000001528 -0.000000140 -0.000000708 40 1 0.000000178 -0.000000744 0.000000374 41 1 0.000000124 -0.000000549 0.000000303 42 1 0.000000552 -0.000000726 0.000000592 43 1 -0.000000152 -0.000000921 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001585 RMS 0.000000178 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 66 67 79 80 106 DE= 3.37D-11 DEPred=-8.05D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00047 0.00155 0.00218 0.00321 0.00778 Eigenvalues --- 0.01034 0.01330 0.01524 0.01594 0.01688 Eigenvalues --- 0.01818 0.01861 0.01912 0.02006 0.02079 Eigenvalues --- 0.02119 0.02128 0.02170 0.02186 0.02201 Eigenvalues --- 0.02210 0.02220 0.02234 0.02335 0.02353 Eigenvalues --- 0.02395 0.02479 0.02553 0.02595 0.02714 Eigenvalues --- 0.02917 0.03507 0.03891 0.05181 0.05379 Eigenvalues --- 0.05633 0.05940 0.06436 0.06674 0.07052 Eigenvalues --- 0.07553 0.08671 0.09097 0.10266 0.12432 Eigenvalues --- 0.12845 0.14081 0.14930 0.15807 0.15863 Eigenvalues --- 0.15902 0.15955 0.16001 0.16014 0.16075 Eigenvalues --- 0.16489 0.17571 0.19739 0.19770 0.21254 Eigenvalues --- 0.21841 0.22153 0.22509 0.22810 0.23797 Eigenvalues --- 0.24034 0.24093 0.24353 0.24599 0.24965 Eigenvalues --- 0.25145 0.25599 0.25988 0.26842 0.27891 Eigenvalues --- 0.28912 0.29556 0.30522 0.31471 0.32063 Eigenvalues --- 0.32877 0.34232 0.34358 0.34940 0.35026 Eigenvalues --- 0.35157 0.35286 0.35360 0.35412 0.35450 Eigenvalues --- 0.35478 0.35523 0.35621 0.35739 0.35927 Eigenvalues --- 0.36030 0.36115 0.37710 0.39823 0.41718 Eigenvalues --- 0.42450 0.42737 0.43369 0.45993 0.46472 Eigenvalues --- 0.46648 0.47453 0.48015 0.48746 0.48926 Eigenvalues --- 0.50333 0.51009 0.51912 0.52662 0.53478 Eigenvalues --- 0.54602 0.56121 0.56742 0.59592 0.60997 Eigenvalues --- 0.64786 0.72428 1.17796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.14584707D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.02084 0.85567 0.12350 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61406 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 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-0.00001 0.00000 -0.00001 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00000 -0.00001 1.18738 D58 -2.08268 -0.00000 -0.00001 0.00000 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00001 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00001 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00001 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08935 -0.00000 -0.00004 0.00000 -0.00003 -0.08938 D76 3.02500 -0.00000 -0.00003 0.00000 -0.00003 3.02497 D77 1.25004 -0.00000 -0.00003 0.00000 -0.00003 1.25000 D78 -1.91880 -0.00000 -0.00003 0.00000 -0.00003 -1.91883 D79 -2.68618 -0.00000 -0.00003 0.00000 -0.00003 -2.68621 D80 0.42817 -0.00000 -0.00003 -0.00000 -0.00003 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13558 0.00000 0.00001 0.00000 0.00001 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13888 -0.00000 -0.00001 -0.00000 -0.00001 3.13888 D86 -0.00272 -0.00000 -0.00001 -0.00000 -0.00001 -0.00273 D87 -0.00355 -0.00000 -0.00001 -0.00000 -0.00001 -0.00356 D88 3.13803 -0.00000 -0.00001 -0.00000 -0.00001 3.13802 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.673410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736374 5.274834 7.320908 2 9 0 -1.123057 7.876816 3.772113 3 9 0 3.835517 9.718890 3.966034 4 8 0 3.139503 5.676843 4.877742 5 1 0 3.375745 5.429608 3.957688 6 7 0 5.315258 7.409267 0.968792 7 7 0 4.492610 6.003537 2.517638 8 7 0 4.995973 7.113669 3.109385 9 7 0 2.017743 7.547258 8.472104 10 7 0 -0.450953 9.375546 15.436309 11 6 0 4.704420 6.230972 1.235749 12 6 0 5.476666 7.937737 2.169081 13 6 0 4.934623 7.259114 4.554450 14 6 0 3.531351 6.986393 5.059808 15 6 0 2.381322 8.044128 4.921554 16 6 0 1.045418 7.519578 4.568107 17 6 0 0.091975 8.346705 4.105579 18 6 0 0.284472 9.777082 4.191874 19 6 0 1.559838 10.217628 4.181935 20 6 0 2.590004 9.395363 4.385761 21 6 0 3.041198 7.614136 6.291960 22 6 0 2.292247 6.927066 7.364075 23 6 0 1.092777 5.481149 8.897039 24 6 0 1.334488 6.743300 9.357973 25 6 0 0.942931 7.293599 10.668789 26 6 0 0.245002 6.523174 11.605706 27 6 0 -0.115613 7.053168 12.831509 28 6 0 0.219789 8.374862 13.142178 29 6 0 0.916663 9.154828 12.215372 30 6 0 1.272143 8.614039 10.991694 31 6 0 -0.151422 8.928556 14.411425 32 1 0 4.408216 5.522836 0.475164 33 1 0 5.924563 8.892978 2.399445 34 1 0 0.838224 6.466244 4.697953 35 1 0 -0.579171 10.397485 4.425243 36 1 0 3.648578 8.419263 6.691400 37 1 0 0.584077 4.666022 9.389167 38 1 0 -0.022936 5.497299 11.381945 39 1 0 -0.656077 6.448224 13.550099 40 1 0 1.176436 10.179104 12.456419 41 1 0 1.811896 9.211829 10.268403 42 1 0 5.280241 8.255148 4.811204 43 1 0 5.595951 6.520718 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845952 4.922572 4.201642 0.000000 5 H 3.744694 5.124693 4.313862 0.981546 0.000000 6 N 7.596946 7.037692 4.062937 4.797404 4.076060 7 N 5.585628 6.051329 4.041469 2.740021 1.910635 8 N 5.634112 6.201946 2.977866 2.939053 2.486126 9 N 2.562875 5.662433 5.322120 4.204312 5.168033 10 N 9.352004 11.779278 12.249854 11.749687 12.726853 11 C 6.837591 6.565168 4.513871 4.002516 3.133132 12 C 6.900881 6.791890 3.015778 4.232117 3.728767 13 C 4.671129 6.139144 2.757675 2.414654 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958654 16 C 3.618592 2.337415 3.603349 2.806553 3.189202 17 C 4.741178 1.344730 3.989546 4.124540 4.394823 18 C 5.671781 2.401738 3.558696 5.043171 5.339602 19 C 5.857946 3.584031 2.339673 4.857800 5.125714 20 C 5.130548 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075690 7.056620 4.514658 5.441671 24 C 2.543135 6.206949 6.646976 4.946502 5.920776 25 C 3.989145 7.223060 7.692595 6.401177 7.377799 26 C 4.705533 8.066543 9.026017 7.372918 8.336043 27 C 6.079396 9.152376 10.065493 8.703589 9.673170 28 C 6.767377 9.478893 9.953970 9.170875 10.148371 29 C 6.299370 8.779658 8.768663 8.418921 9.386890 30 C 4.984022 7.642175 7.559860 7.035238 8.002686 31 C 8.196884 10.735232 11.208323 10.596932 11.574289 32 H 7.352853 6.856097 5.488263 4.584325 3.633547 33 H 7.406260 7.251603 2.738694 4.923620 4.573788 34 H 3.017618 2.587183 4.483211 2.439541 2.839298 35 H 6.323620 2.660106 4.490082 6.026421 6.367085 36 H 3.733663 5.620052 3.025161 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282511 6.154465 38 H 4.431330 8.048721 9.365107 7.234495 8.165488 39 H 6.775212 9.892824 11.078176 9.497960 10.455024 40 H 7.123122 9.273908 8.908936 9.031076 9.981137 41 H 4.918675 7.252448 6.638675 6.581633 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966126 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697914 14.237321 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324714 14 C 4.483030 2.890095 2.442431 3.774830 11.368315 15 C 4.963402 3.794780 3.314531 3.603537 10.970622 16 C 5.585586 4.287882 4.230782 4.023354 11.126616 17 C 6.164488 5.232359 5.153832 4.838826 11.390291 18 C 6.426789 5.895009 5.519402 5.128032 11.275611 19 C 5.684572 5.397184 4.753100 5.074062 11.463565 20 C 4.800757 4.314426 3.553020 4.521192 11.461345 21 C 5.792187 4.352714 3.768341 2.409349 9.945693 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045156 9.752327 3.743103 4.826375 27 C 13.051637 11.345191 10.984155 4.878498 3.505835 28 C 13.232064 11.694487 11.183000 5.072195 2.591197 29 C 12.201647 10.805743 10.184602 4.220037 3.506212 30 C 10.874596 9.433756 8.845837 2.835891 4.827375 31 C 14.590998 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345162 14.520328 34 H 5.902522 4.280467 4.497731 4.099277 11.199925 35 H 7.457935 6.976295 6.602815 5.589709 11.059131 36 H 6.045342 4.895754 4.043623 2.567280 9.705363 37 H 10.040527 8.017698 8.055524 3.346329 7.734264 38 H 11.856884 9.961042 9.810063 4.102910 5.626888 39 H 13.959576 12.182853 11.891047 5.843220 3.488421 40 H 12.520680 11.278817 10.552383 4.848626 3.489104 41 H 10.099780 8.806459 8.111237 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778090 2.083262 5.080776 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143499 2.696361 1.568593 0.000000 16 C 5.114041 5.056297 3.897941 2.589579 1.478079 17 C 5.829829 5.736914 4.983531 3.819726 2.449178 18 C 6.391363 5.868029 5.300522 4.368464 2.816441 19 C 5.870421 4.958934 4.503416 3.885667 2.438437 20 C 4.940314 3.920608 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616973 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971849 26 C 11.291936 10.882150 8.500257 7.339172 7.180185 27 C 12.584529 12.072424 9.698299 8.585111 8.353686 28 C 12.902374 12.175168 9.860204 8.844151 8.506485 29 C 11.976985 11.099681 8.855928 7.920909 7.521879 30 C 10.613106 9.796628 7.529123 6.552902 6.196909 31 C 14.298763 13.510444 11.216722 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431268 34 H 5.195159 5.484125 4.174891 2.766663 2.218302 35 H 7.446411 6.914752 6.345707 5.379090 3.814332 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268470 9.315106 7.001847 5.728342 5.882284 38 H 11.217462 11.003555 8.619516 7.404037 7.348704 39 H 13.432251 13.013715 10.622390 9.482048 9.285715 40 H 12.407169 11.372995 9.224501 8.393383 7.923640 41 H 9.941884 8.980695 6.798072 5.919337 5.502415 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085124 3.663988 2.647629 22 C 3.118187 4.180235 4.713450 4.635757 3.879627 23 C 4.785090 5.671958 6.422381 6.699596 6.157466 24 C 4.860966 5.630487 6.082347 6.238037 5.773443 25 C 6.105727 6.701409 6.967904 7.142115 6.826911 26 C 7.152712 7.720142 8.096566 8.395842 8.116410 27 C 8.357592 8.823728 9.067694 9.361414 9.172617 28 C 8.656089 9.037547 9.059711 9.245403 9.128756 29 C 7.821208 8.191576 8.072385 8.128920 8.010040 30 C 6.520102 6.991627 6.968911 7.001935 6.781267 31 C 10.015417 10.325128 10.263977 10.451440 10.404195 32 H 5.661057 6.307463 6.994126 6.625291 5.796130 33 H 5.513200 6.101507 5.983734 4.897223 3.913710 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405510 3.727515 2.718331 37 H 5.621231 6.458010 7.295516 7.673833 7.171086 38 H 7.187446 7.815230 8.373061 8.753675 8.424307 39 H 9.204297 9.662441 9.977090 10.338336 10.159123 40 H 8.325606 8.618020 8.322255 8.283451 8.230914 41 H 5.995380 6.456545 6.291005 6.174161 5.936718 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010080 6.458025 8.786664 8.608776 9.785537 34 H 2.951543 3.071603 4.320594 4.694552 6.028795 35 H 4.933431 5.378251 6.852936 6.430162 7.136721 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894656 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674031 2.143599 42 H 2.759864 4.148381 6.474873 6.207073 7.351745 43 H 3.058582 4.074478 6.036184 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247121 13.642955 12.775555 11.401224 33 H 11.073781 12.194121 12.174532 11.022707 9.774946 34 H 6.933413 8.210300 8.679299 7.984124 6.664270 35 H 8.200525 9.058954 8.984114 8.029187 7.051690 36 H 6.271355 7.330504 7.305553 6.206342 4.917104 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632417 9.740908 9.748213 8.641294 7.375101 43 H 8.490010 9.696153 9.919908 8.982805 7.668601 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069455 5.609528 6.086298 0.000000 35 H 10.102701 8.014945 6.976099 4.187844 0.000000 36 H 8.619639 6.899850 4.881126 3.960582 5.188709 37 H 6.628215 9.737434 9.759312 5.031191 7.670943 38 H 4.579060 11.772579 11.295516 6.808539 8.527422 39 H 2.673688 14.051952 13.176447 8.977403 9.943118 40 H 2.673785 13.254271 11.195604 8.607759 8.223724 41 H 4.593419 10.782258 8.884605 6.286191 6.423824 42 H 11.050824 5.198768 2.576540 4.790043 6.250703 43 H 11.275520 4.796829 3.545798 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634689 2.242911 0.000000 39 H 8.334075 4.693355 2.450718 0.000000 40 H 6.514903 6.336639 4.950988 4.298106 0.000000 41 H 4.098355 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882795 10.717889 8.887752 43 H 3.195254 6.906438 8.553778 10.580844 9.396922 41 42 43 41 H 0.000000 42 H 6.536489 0.000000 43 H 7.011956 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813497123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000016 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1964 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2332 1517. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000166 -0.000000481 2 9 0.000000655 0.000001922 -0.000000475 3 9 0.000001150 -0.000000113 0.000000730 4 8 -0.000000447 0.000000048 -0.000000182 5 1 -0.000000393 0.000000100 -0.000000237 6 7 0.000000829 -0.000000178 0.000000526 7 7 0.000000158 -0.000000029 0.000000012 8 7 0.000000401 -0.000000333 0.000000430 9 7 -0.000000231 -0.000000230 -0.000000096 10 7 -0.000000737 -0.000000595 0.000000055 11 6 0.000000365 0.000000113 0.000000017 12 6 0.000000915 -0.000000369 0.000000598 13 6 0.000000297 -0.000000629 0.000000437 14 6 0.000000072 -0.000000234 0.000000163 15 6 0.000000610 0.000000445 0.000000023 16 6 0.000000373 0.000000896 -0.000000194 17 6 0.000000584 0.000001398 -0.000000190 18 6 0.000001302 0.000001191 0.000000127 19 6 0.000001636 0.000000786 0.000000432 20 6 0.000001166 0.000000292 0.000000384 21 6 0.000000136 -0.000000221 0.000000133 22 6 -0.000000299 -0.000000118 -0.000000150 23 6 -0.000001141 -0.000000018 -0.000000522 24 6 -0.000000810 -0.000000213 -0.000000302 25 6 -0.000000733 -0.000000279 -0.000000266 26 6 -0.000001185 -0.000000201 -0.000000487 27 6 -0.000001168 -0.000000292 -0.000000485 28 6 -0.000000696 -0.000000472 -0.000000199 29 6 -0.000000234 -0.000000524 0.000000083 30 6 -0.000000248 -0.000000374 0.000000079 31 6 -0.000000619 -0.000000550 -0.000000224 32 1 0.000000220 0.000000367 -0.000000024 33 1 0.000001251 -0.000000590 0.000000883 34 1 -0.000000099 0.000000884 -0.000000418 35 1 0.000001466 0.000001574 0.000000099 36 1 0.000000350 -0.000000568 0.000000402 37 1 -0.000001545 0.000000141 -0.000000815 38 1 -0.000001541 -0.000000013 -0.000000755 39 1 -0.000001521 -0.000000196 -0.000000683 40 1 0.000000121 -0.000000678 0.000000333 41 1 0.000000093 -0.000000509 0.000000271 42 1 0.000000598 -0.000000846 0.000000624 43 1 -0.000000134 -0.000000951 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000034 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 66 67 79 80 107 DE= -3.23D-11 DEPred=-7.67D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00038 0.00155 0.00232 0.00298 0.00788 Eigenvalues --- 0.01177 0.01342 0.01504 0.01592 0.01808 Eigenvalues --- 0.01823 0.01876 0.01917 0.02033 0.02084 Eigenvalues --- 0.02120 0.02135 0.02167 0.02170 0.02200 Eigenvalues --- 0.02214 0.02229 0.02234 0.02354 0.02382 Eigenvalues --- 0.02393 0.02504 0.02571 0.02602 0.02880 Eigenvalues --- 0.02988 0.03555 0.03873 0.05196 0.05318 Eigenvalues --- 0.05632 0.05846 0.06443 0.06663 0.07023 Eigenvalues --- 0.07533 0.07969 0.09126 0.10267 0.11862 Eigenvalues --- 0.13104 0.13918 0.14950 0.15797 0.15854 Eigenvalues --- 0.15906 0.15969 0.16001 0.16017 0.16093 Eigenvalues --- 0.16441 0.17520 0.19679 0.19891 0.21239 Eigenvalues --- 0.21779 0.22145 0.22492 0.22808 0.23603 Eigenvalues --- 0.24046 0.24249 0.24398 0.24792 0.24975 Eigenvalues --- 0.25157 0.25697 0.26053 0.27042 0.27877 Eigenvalues --- 0.28890 0.29726 0.30807 0.31390 0.32018 Eigenvalues --- 0.32832 0.33756 0.34462 0.34936 0.35012 Eigenvalues --- 0.35184 0.35274 0.35381 0.35421 0.35477 Eigenvalues --- 0.35480 0.35541 0.35643 0.35721 0.35932 Eigenvalues --- 0.36026 0.36117 0.36847 0.40127 0.40629 Eigenvalues --- 0.42331 0.42736 0.42950 0.45965 0.46449 Eigenvalues --- 0.46656 0.47273 0.47981 0.48608 0.49147 Eigenvalues --- 0.50632 0.51081 0.52048 0.52456 0.53416 Eigenvalues --- 0.54597 0.56035 0.56592 0.59713 0.60418 Eigenvalues --- 0.64805 0.67376 1.27138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.21066937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88007 0.11993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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-2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 0.00000 0.00001 -0.08938 D76 3.02497 0.00000 0.00000 0.00000 0.00001 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00001 1.25001 D78 -1.91883 0.00000 0.00000 0.00000 0.00001 -1.91882 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68620 D80 0.42814 0.00000 0.00000 0.00000 0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D86 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D87 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D88 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000006 0.000004 NO Predicted change in Energy=-1.937381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274831 7.320911 2 9 0 -1.123056 7.876820 3.772122 3 9 0 3.835522 9.718889 3.966038 4 8 0 3.139503 5.676842 4.877741 5 1 0 3.375741 5.429608 3.957687 6 7 0 5.315250 7.409270 0.968788 7 7 0 4.492603 6.003539 2.517634 8 7 0 4.995971 7.113668 3.109382 9 7 0 2.017746 7.547256 8.472105 10 7 0 -0.450968 9.375550 15.436303 11 6 0 4.704410 6.230975 1.235744 12 6 0 5.476663 7.937737 2.169078 13 6 0 4.934625 7.259110 4.554448 14 6 0 3.531353 6.986391 5.059808 15 6 0 2.381325 8.044128 4.921557 16 6 0 1.045420 7.519579 4.568113 17 6 0 0.091977 8.346707 4.105586 18 6 0 0.284476 9.777084 4.191879 19 6 0 1.559843 10.217630 4.181939 20 6 0 2.590008 9.395362 4.385764 21 6 0 3.041204 7.614133 6.291961 22 6 0 2.292253 6.927064 7.364077 23 6 0 1.092785 5.481146 8.897042 24 6 0 1.334492 6.743298 9.357974 25 6 0 0.942932 7.293598 10.668789 26 6 0 0.245005 6.523173 11.605707 27 6 0 -0.115614 7.053168 12.831508 28 6 0 0.219782 8.374864 13.142175 29 6 0 0.916655 9.154830 12.215368 30 6 0 1.272139 8.614041 10.991692 31 6 0 -0.151433 8.928559 14.411420 32 1 0 4.408202 5.522842 0.475159 33 1 0 5.924563 8.892976 2.399443 34 1 0 0.838225 6.466246 4.697960 35 1 0 -0.579166 10.397488 4.425247 36 1 0 3.648586 8.419260 6.691401 37 1 0 0.584086 4.666019 9.389171 38 1 0 -0.022929 5.497296 11.381947 39 1 0 -0.656077 6.448223 13.550098 40 1 0 1.176424 10.179108 12.456413 41 1 0 1.811891 9.211831 10.268400 42 1 0 5.280245 8.255143 4.811202 43 1 0 5.595952 6.520713 5.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950731 5.293233 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124690 4.313862 0.981546 0.000000 6 N 7.596946 7.037689 4.062936 4.797405 4.076061 7 N 5.585627 6.051325 4.041467 2.740021 1.910636 8 N 5.634111 6.201944 2.977865 2.939053 2.486126 9 N 2.562875 5.662428 5.322117 4.204312 5.168032 10 N 9.352004 11.779261 12.249851 11.749687 12.726853 11 C 6.837591 6.565164 4.513869 4.002517 3.133133 12 C 6.900880 6.791888 3.015777 4.232118 3.728768 13 C 4.671127 6.139144 2.757674 2.414654 2.476554 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958653 16 C 3.618594 2.337415 3.603349 2.806552 3.189200 17 C 4.741183 1.344730 3.989546 4.124539 4.394821 18 C 5.671786 2.401738 3.558695 5.043171 5.339599 19 C 5.857950 3.584032 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874387 3.235870 2.400579 3.214484 22 C 1.743768 5.046633 4.660754 2.909081 3.875541 23 C 1.714927 6.075690 7.056619 4.514657 5.441670 24 C 2.543135 6.206944 6.646974 4.946501 5.920775 25 C 3.989144 7.223051 7.692593 6.401177 7.377799 26 C 4.705533 8.066535 9.026015 7.372918 8.336042 27 C 6.079395 9.152366 10.065490 8.703589 9.673169 28 C 6.767377 9.478879 9.953967 9.170875 10.148371 29 C 6.299370 8.779643 8.768660 8.418921 9.386889 30 C 4.984022 7.642162 7.559857 7.035238 8.002686 31 C 8.196883 10.735216 11.208320 10.596932 11.574289 32 H 7.352853 6.856091 5.488261 4.584326 3.633548 33 H 7.406259 7.251603 2.738694 4.923621 4.573789 34 H 3.017620 2.587183 4.483211 2.439541 2.839297 35 H 6.323627 2.660105 4.490082 6.026422 6.367083 36 H 3.733662 5.620053 3.025158 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282510 6.154464 38 H 4.431329 8.048717 9.365105 7.234494 8.165487 39 H 6.775211 9.892814 11.078173 9.497960 10.455022 40 H 7.123122 9.273891 8.908932 9.031077 9.981137 41 H 4.918675 7.252434 6.638672 6.581634 7.521699 42 H 5.266864 6.498082 2.223528 3.351841 3.512730 43 H 4.665760 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149522 0.000000 10 N 15.697914 14.237322 13.665219 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602170 13 C 3.608930 2.433198 1.453661 4.892775 12.324719 14 C 4.483030 2.890095 2.442430 3.774830 11.368315 15 C 4.963400 3.794778 3.314529 3.603535 10.970618 16 C 5.585585 4.287879 4.230781 4.023349 11.126606 17 C 6.164485 5.232355 5.153830 4.838822 11.390278 18 C 6.426784 5.895003 5.519399 5.128030 11.275601 19 C 5.684567 5.397180 4.753097 5.074061 11.463558 20 C 4.800754 4.314423 3.553018 4.521190 11.461340 21 C 5.792187 4.352714 3.768340 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187169 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251793 1.377661 6.860226 25 C 10.640515 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045156 9.752328 3.743103 4.826375 27 C 13.051636 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694488 11.183002 5.072195 2.591197 29 C 12.201647 10.805743 10.184604 4.220038 3.506212 30 C 10.874595 9.433757 8.845838 2.835891 4.827376 31 C 14.590998 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195392 33 H 2.149284 3.226969 2.128905 7.345162 14.520330 34 H 5.902523 4.280467 4.497731 4.099271 11.199914 35 H 7.457929 6.976289 6.602812 5.589708 11.059120 36 H 6.045341 4.895754 4.043622 2.567281 9.705366 37 H 10.040527 8.017698 8.055523 3.346330 7.734263 38 H 11.856883 9.961041 9.810063 4.102910 5.626888 39 H 13.959575 12.182853 11.891048 5.843220 3.488421 40 H 12.520679 11.278818 10.552386 4.848626 3.489105 41 H 10.099780 8.806460 8.111239 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954514 12.124144 43 H 4.151367 2.778091 2.083262 5.080779 12.382857 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143498 2.696361 1.568594 0.000000 16 C 5.114038 5.056297 3.897941 2.589579 1.478078 17 C 5.829824 5.736912 4.983531 3.819726 2.449178 18 C 6.391356 5.868026 5.300522 4.368464 2.816441 19 C 5.870415 4.958931 4.503416 3.885667 2.438437 20 C 4.940311 3.920606 3.176359 2.672753 1.468488 21 C 5.499519 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503032 8.397543 6.064570 4.789232 4.902417 24 C 8.808486 8.382392 6.025021 4.833169 4.740234 25 C 10.210789 9.654777 7.302053 6.185060 5.971846 26 C 11.291935 10.882151 8.500258 7.339172 7.180183 27 C 12.584528 12.072424 9.698301 8.585111 8.353684 28 C 12.902373 12.175169 9.860208 8.844151 8.506481 29 C 11.976985 11.099682 8.855933 7.920910 7.521875 30 C 10.613105 9.796629 7.529127 6.552903 6.196905 31 C 14.298762 13.510446 11.216726 10.236580 9.861774 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431268 34 H 5.195159 5.484126 4.174892 2.766663 2.218302 35 H 7.446404 6.914748 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003555 8.619517 7.404037 7.348702 39 H 13.432250 13.013715 10.622392 9.482048 9.285713 40 H 12.407169 11.372997 9.224506 8.393384 7.923635 41 H 9.941883 8.980696 6.798077 5.919338 5.502411 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663990 2.647630 22 C 3.118186 4.180235 4.713451 4.635758 3.879626 23 C 4.785090 5.671958 6.422383 6.699599 6.157466 24 C 4.860961 5.630483 6.082346 6.238037 5.773442 25 C 6.105721 6.701402 6.967900 7.142112 6.826908 26 C 7.152707 7.720136 8.096563 8.395841 8.116408 27 C 8.357586 8.823720 9.067688 9.361411 9.172614 28 C 8.656081 9.037536 9.059702 9.245398 9.128752 29 C 7.821199 8.191564 8.072374 8.128913 8.010035 30 C 6.520093 6.991616 6.968902 7.001929 6.781263 31 C 10.015407 10.325116 10.263968 10.451433 10.404190 32 H 5.661054 6.307457 6.994119 6.625285 5.796126 33 H 5.513201 6.101507 5.983732 4.897221 3.913710 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727517 2.718331 37 H 5.621231 6.458011 7.295519 7.673836 7.171087 38 H 7.187443 7.815227 8.373061 8.753675 8.424306 39 H 9.204291 9.662435 9.977085 10.338334 10.159120 40 H 8.325595 8.618006 8.322242 8.283443 8.230908 41 H 5.995371 6.456533 6.290995 6.174154 5.936713 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010080 6.458024 8.786664 8.608776 9.785538 34 H 2.951542 3.071600 4.320591 4.694546 6.028787 35 H 4.933434 5.378254 6.852941 6.430163 7.136717 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351747 43 H 3.058583 4.074479 6.036184 6.089153 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642953 12.775553 11.401222 33 H 11.073782 12.194122 12.174533 11.022709 9.774948 34 H 6.933405 8.210291 8.679289 7.984113 6.664260 35 H 8.200523 9.058950 8.984106 8.029176 7.051682 36 H 6.271356 7.330505 7.305556 6.206345 4.917107 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740911 9.748217 8.641299 7.375106 43 H 8.490014 9.696158 9.919916 8.982814 7.668609 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069445 5.609527 6.086299 0.000000 35 H 10.102691 8.014937 6.976097 4.187844 0.000000 36 H 8.619641 6.899849 4.881126 3.960581 5.188711 37 H 6.628215 9.737434 9.759311 5.031189 7.670948 38 H 4.579060 11.772578 11.295516 6.808533 8.527424 39 H 2.673689 14.051950 13.176447 8.977395 9.943115 40 H 2.673786 13.254269 11.195607 8.607747 8.223711 41 H 4.593419 10.782256 8.884607 6.286181 6.423813 42 H 11.050828 5.198768 2.576540 4.790044 6.250704 43 H 11.275528 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242910 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098358 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882796 10.717891 8.887758 43 H 3.195255 6.906438 8.553780 10.580848 9.396932 41 42 43 41 H 0.000000 42 H 6.536494 0.000000 43 H 7.011965 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816041605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000006 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2719 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000164 -0.000000524 2 9 0.000000723 0.000001948 -0.000000463 3 9 0.000001118 -0.000000132 0.000000738 4 8 -0.000000424 0.000000033 -0.000000167 5 1 -0.000000357 0.000000082 -0.000000246 6 7 0.000000874 -0.000000202 0.000000601 7 7 0.000000096 -0.000000112 0.000000087 8 7 0.000000437 -0.000000285 0.000000464 9 7 -0.000000203 -0.000000219 -0.000000083 10 7 -0.000000629 -0.000000646 -0.000000052 11 6 0.000000465 0.000000179 -0.000000033 12 6 0.000000853 -0.000000365 0.000000512 13 6 0.000000221 -0.000000624 0.000000388 14 6 0.000000058 -0.000000193 0.000000087 15 6 0.000000565 0.000000464 0.000000160 16 6 0.000000346 0.000000868 -0.000000192 17 6 0.000000573 0.000001283 -0.000000258 18 6 0.000001271 0.000001307 0.000000083 19 6 0.000001597 0.000000651 0.000000464 20 6 0.000001284 0.000000402 0.000000341 21 6 0.000000099 -0.000000243 0.000000191 22 6 -0.000000340 -0.000000157 -0.000000155 23 6 -0.000001185 0.000000035 -0.000000580 24 6 -0.000000763 -0.000000251 -0.000000245 25 6 -0.000000717 -0.000000256 -0.000000269 26 6 -0.000001230 -0.000000157 -0.000000507 27 6 -0.000001166 -0.000000270 -0.000000493 28 6 -0.000000673 -0.000000456 -0.000000181 29 6 -0.000000219 -0.000000567 0.000000105 30 6 -0.000000236 -0.000000401 0.000000086 31 6 -0.000000718 -0.000000521 -0.000000110 32 1 0.000000243 0.000000352 -0.000000014 33 1 0.000001227 -0.000000600 0.000000867 34 1 -0.000000086 0.000000919 -0.000000440 35 1 0.000001472 0.000001582 0.000000127 36 1 0.000000356 -0.000000553 0.000000399 37 1 -0.000001555 0.000000150 -0.000000823 38 1 -0.000001566 0.000000003 -0.000000773 39 1 -0.000001531 -0.000000181 -0.000000676 40 1 0.000000146 -0.000000697 0.000000357 41 1 0.000000100 -0.000000519 0.000000260 42 1 0.000000598 -0.000000834 0.000000625 43 1 -0.000000122 -0.000000979 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 66 67 79 80 108 DE= -1.14D-11 DEPred=-1.94D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00045 0.00203 0.00211 0.00283 0.00726 Eigenvalues --- 0.01054 0.01330 0.01531 0.01594 0.01690 Eigenvalues --- 0.01825 0.01864 0.01911 0.01983 0.02068 Eigenvalues --- 0.02120 0.02126 0.02170 0.02189 0.02197 Eigenvalues --- 0.02210 0.02225 0.02234 0.02339 0.02364 Eigenvalues --- 0.02393 0.02481 0.02557 0.02600 0.02691 Eigenvalues --- 0.02981 0.03452 0.03903 0.05231 0.05320 Eigenvalues --- 0.05632 0.05915 0.06434 0.06659 0.07001 Eigenvalues --- 0.07513 0.08323 0.09185 0.10396 0.11917 Eigenvalues --- 0.12963 0.13940 0.15037 0.15830 0.15895 Eigenvalues --- 0.15928 0.16001 0.16014 0.16023 0.16087 Eigenvalues --- 0.16511 0.17629 0.19627 0.19779 0.21249 Eigenvalues --- 0.21934 0.22209 0.22472 0.22865 0.23789 Eigenvalues --- 0.23990 0.24239 0.24397 0.24578 0.24964 Eigenvalues --- 0.25134 0.25735 0.25927 0.26736 0.27802 Eigenvalues --- 0.28668 0.29540 0.30652 0.31219 0.32126 Eigenvalues --- 0.32952 0.33790 0.34413 0.34923 0.35014 Eigenvalues --- 0.35205 0.35367 0.35393 0.35412 0.35470 Eigenvalues --- 0.35480 0.35521 0.35628 0.35731 0.35908 Eigenvalues --- 0.36025 0.36123 0.37043 0.40104 0.42262 Eigenvalues --- 0.42659 0.42808 0.44175 0.45956 0.46256 Eigenvalues --- 0.46546 0.47277 0.47921 0.48504 0.49214 Eigenvalues --- 0.50291 0.50943 0.51871 0.52533 0.53359 Eigenvalues --- 0.54530 0.55952 0.56584 0.59636 0.60820 Eigenvalues --- 0.64824 0.68803 1.33405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.83610151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23361 0.76639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 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0.00000 0.00000 0.00000 3.04041 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 0.00000 -0.00000 -0.08938 D76 3.02497 -0.00000 -0.00000 0.00000 -0.00000 3.02497 D77 1.25001 -0.00000 -0.00000 0.00000 -0.00000 1.25001 D78 -1.91882 -0.00000 -0.00000 0.00000 -0.00000 -1.91883 D79 -2.68620 -0.00000 -0.00000 0.00000 -0.00000 -2.68621 D80 0.42815 -0.00000 -0.00000 0.00000 -0.00000 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D86 -0.00273 -0.00000 -0.00000 0.00000 -0.00000 -0.00273 D87 -0.00356 -0.00000 -0.00000 0.00000 -0.00000 -0.00356 D88 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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=-5.940887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736377 5.274834 7.320908 2 9 0 -1.123058 7.876820 3.772118 3 9 0 3.835518 9.718890 3.966032 4 8 0 3.139503 5.676844 4.877741 5 1 0 3.375744 5.429607 3.957688 6 7 0 5.315256 7.409265 0.968791 7 7 0 4.492612 6.003535 2.517639 8 7 0 4.995973 7.113667 3.109384 9 7 0 2.017743 7.547258 8.472104 10 7 0 -0.450957 9.375545 15.436308 11 6 0 4.704421 6.230969 1.235749 12 6 0 5.476664 7.937736 2.169079 13 6 0 4.934623 7.259113 4.554450 14 6 0 3.531351 6.986393 5.059808 15 6 0 2.381323 8.044129 4.921554 16 6 0 1.045418 7.519580 4.568108 17 6 0 0.091975 8.346708 4.105583 18 6 0 0.284473 9.777085 4.191878 19 6 0 1.559839 10.217630 4.181937 20 6 0 2.590005 9.395363 4.385761 21 6 0 3.041200 7.614136 6.291960 22 6 0 2.292248 6.927066 7.364075 23 6 0 1.092780 5.481148 8.897039 24 6 0 1.334489 6.743300 9.357972 25 6 0 0.942931 7.293599 10.668789 26 6 0 0.245003 6.523173 11.605706 27 6 0 -0.115612 7.053167 12.831508 28 6 0 0.219787 8.374862 13.142177 29 6 0 0.916659 9.154829 12.215371 30 6 0 1.272140 8.614040 10.991693 31 6 0 -0.151425 8.928556 14.411424 32 1 0 4.408217 5.522832 0.475164 33 1 0 5.924559 8.892978 2.399442 34 1 0 0.838224 6.466246 4.697954 35 1 0 -0.579169 10.397488 4.425249 36 1 0 3.648580 8.419263 6.691400 37 1 0 0.584080 4.666021 9.389168 38 1 0 -0.022933 5.497298 11.381945 39 1 0 -0.656076 6.448222 13.550099 40 1 0 1.176431 10.179105 12.456417 41 1 0 1.811892 9.211830 10.268402 42 1 0 5.280241 8.255147 4.811202 43 1 0 5.595951 6.520718 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247915 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124695 4.313862 0.981547 0.000000 6 N 7.596945 7.037694 4.062936 4.797404 4.076060 7 N 5.585627 6.051335 4.041470 2.740021 1.910636 8 N 5.634111 6.201948 2.977866 2.939053 2.486126 9 N 2.562875 5.662429 5.322121 4.204311 5.168032 10 N 9.352004 11.779271 12.249856 11.749686 12.726853 11 C 6.837590 6.565174 4.513872 4.002516 3.133132 12 C 6.900879 6.791890 3.015777 4.232116 3.728766 13 C 4.671128 6.139146 2.757675 2.414654 2.476554 14 C 3.356180 4.910655 2.958953 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958654 16 C 3.618593 2.337415 3.603348 2.806553 3.189203 17 C 4.741179 1.344730 3.989546 4.124540 4.394825 18 C 5.671782 2.401738 3.558695 5.043172 5.339603 19 C 5.857946 3.584031 2.339673 4.857800 5.125715 20 C 5.130549 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660757 2.909081 3.875541 23 C 1.714927 6.075689 7.056621 4.514657 5.441670 24 C 2.543135 6.206945 6.646977 4.946501 5.920775 25 C 3.989144 7.223055 7.692597 6.401176 7.377799 26 C 4.705533 8.066539 9.026019 7.372917 8.336042 27 C 6.079395 9.152371 10.065494 8.703588 9.673169 28 C 6.767377 9.478886 9.953972 9.170875 10.148371 29 C 6.299370 8.779651 8.768665 8.418920 9.386889 30 C 4.984022 7.642168 7.559862 7.035238 8.002686 31 C 8.196883 10.735225 11.208325 10.596931 11.574289 32 H 7.352852 6.856104 5.488264 4.584326 3.633547 33 H 7.406258 7.251601 2.738691 4.923619 4.573787 34 H 3.017619 2.587184 4.483210 2.439542 2.839299 35 H 6.323621 2.660106 4.490082 6.026422 6.367087 36 H 3.733662 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691397 8.094055 5.282510 6.154463 38 H 4.431330 8.048718 9.365108 7.234494 8.165487 39 H 6.775211 9.892820 11.078178 9.497959 10.455022 40 H 7.123122 9.273900 8.908938 9.031076 9.981137 41 H 4.918675 7.252440 6.638677 6.581634 7.521698 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665761 6.966127 3.798176 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630514 6.149521 0.000000 10 N 15.697915 14.237322 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200328 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483030 2.890096 2.442431 3.774830 11.368315 15 C 4.963401 3.794782 3.314531 3.603537 10.970622 16 C 5.585586 4.287885 4.230783 4.023352 11.126613 17 C 6.164490 5.232364 5.153834 4.838823 11.390286 18 C 6.426791 5.895014 5.519404 5.128029 11.275606 19 C 5.684574 5.397188 4.753101 5.074060 11.463563 20 C 4.800757 4.314429 3.553021 4.521192 11.461345 21 C 5.792187 4.352715 3.768341 2.409349 9.945694 22 C 7.090187 5.402079 5.044536 1.299122 8.870241 23 C 9.187169 7.247655 7.169169 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983638 8.579285 2.458656 5.385783 26 C 11.816793 10.045156 9.752327 3.743103 4.826375 27 C 13.051636 11.345191 10.984155 4.878498 3.505835 28 C 13.232064 11.694488 11.183000 5.072195 2.591197 29 C 12.201648 10.805744 10.184603 4.220038 3.506212 30 C 10.874596 9.433757 8.845837 2.835891 4.827376 31 C 14.590999 13.099044 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195394 33 H 2.149283 3.226969 2.128905 7.345161 14.520328 34 H 5.902522 4.280470 4.497731 4.099275 11.199922 35 H 7.457937 6.976300 6.602817 5.589705 11.059125 36 H 6.045342 4.895755 4.043623 2.567280 9.705364 37 H 10.040526 8.017698 8.055523 3.346330 7.734263 38 H 11.856883 9.961041 9.810063 4.102910 5.626888 39 H 13.959575 12.182853 11.891047 5.843220 3.488421 40 H 12.520681 11.278819 10.552385 4.848626 3.489105 41 H 10.099780 8.806461 8.111238 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954513 12.124141 43 H 4.151367 2.778089 2.083262 5.080776 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719056 4.143497 2.696361 1.568593 0.000000 16 C 5.114043 5.056296 3.897942 2.589579 1.478079 17 C 5.829834 5.736914 4.983532 3.819727 2.449179 18 C 6.391368 5.868029 5.300523 4.368464 2.816441 19 C 5.870425 4.958934 4.503416 3.885666 2.438437 20 C 4.940317 3.920606 3.176359 2.672753 1.468488 21 C 5.499521 4.799411 2.594231 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503032 8.397542 6.064570 4.789232 4.902418 24 C 8.808487 8.382391 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302051 6.185060 5.971849 26 C 11.291935 10.882150 8.500257 7.339172 7.180185 27 C 12.584529 12.072424 9.698299 8.585111 8.353686 28 C 12.902374 12.175168 9.860205 8.844151 8.506484 29 C 11.976986 11.099682 8.855930 7.920910 7.521879 30 C 10.613107 9.796628 7.529124 6.552903 6.196909 31 C 14.298764 13.510445 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054633 4.431265 34 H 5.195161 5.484124 4.174892 2.766663 2.218302 35 H 7.446417 6.914752 6.345707 5.379090 3.814332 36 H 5.972233 4.901545 2.750712 2.174616 2.208851 37 H 9.268469 9.315105 7.001846 5.728341 5.882284 38 H 11.217462 11.003554 8.619516 7.404037 7.348704 39 H 13.432250 13.013714 10.622390 9.482047 9.285715 40 H 12.407171 11.372997 9.224503 8.393383 7.923639 41 H 9.941885 8.980696 6.798074 5.919338 5.502414 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085123 3.663987 2.647629 22 C 3.118187 4.180234 4.713449 4.635756 3.879627 23 C 4.785090 5.671957 6.422380 6.699596 6.157467 24 C 4.860964 5.630484 6.082344 6.238036 5.773443 25 C 6.105725 6.701405 6.967901 7.142113 6.826910 26 C 7.152711 7.720139 8.096563 8.395841 8.116410 27 C 8.357590 8.823724 9.067690 9.361412 9.172617 28 C 8.656087 9.037542 9.059706 9.245401 9.128756 29 C 7.821205 8.191570 8.072379 8.128916 8.010039 30 C 6.520099 6.991621 6.968905 7.001931 6.781266 31 C 10.015414 10.325122 10.263972 10.451437 10.404195 32 H 5.661061 6.307469 6.994133 6.625296 5.796133 33 H 5.513198 6.101505 5.983731 4.897220 3.913707 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405508 3.727514 2.718331 37 H 5.621231 6.458010 7.295516 7.673833 7.171087 38 H 7.187445 7.815228 8.373060 8.753674 8.424307 39 H 9.204295 9.662438 9.977087 10.338335 10.159123 40 H 8.325602 8.618013 8.322248 8.283447 8.230913 41 H 5.995377 6.456538 6.290998 6.174157 5.936717 42 H 4.305100 5.236831 5.259045 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330671 7.342090 9.051069 9.478482 10.911178 33 H 5.010079 6.458023 8.786663 8.608775 9.785536 34 H 2.951543 3.071603 4.320594 4.694551 6.028793 35 H 4.933430 5.378249 6.852935 6.430159 7.136716 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207074 7.351746 43 H 3.058582 4.074477 6.036183 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642956 12.775556 11.401225 33 H 11.073781 12.194120 12.174532 11.022707 9.774946 34 H 6.933411 8.210298 8.679296 7.984121 6.664267 35 H 8.200521 9.058950 8.984108 8.029179 7.051683 36 H 6.271355 7.330504 7.305554 6.206343 4.917105 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740909 9.748214 8.641296 7.375103 43 H 8.490010 9.696153 9.919909 8.982806 7.668602 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069453 5.609531 6.086295 0.000000 35 H 10.102694 8.014953 6.976096 4.187844 0.000000 36 H 8.619640 6.899851 4.881126 3.960582 5.188707 37 H 6.628215 9.737433 9.759310 5.031191 7.670943 38 H 4.579060 11.772579 11.295515 6.808538 8.527420 39 H 2.673689 14.051951 13.176446 8.977401 9.943114 40 H 2.673786 13.254272 11.195605 8.607755 8.223715 41 H 4.593419 10.782259 8.884605 6.286188 6.423815 42 H 11.050825 5.198769 2.576540 4.790043 6.250702 43 H 11.275521 4.796828 3.545799 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334076 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098356 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882795 10.717890 8.887755 43 H 3.195254 6.906437 8.553777 10.580843 9.396924 41 42 43 41 H 0.000000 42 H 6.536491 0.000000 43 H 7.011958 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813803381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000007 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1744 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2712 91. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000926 0.000000228 -0.000000449 2 9 0.000000680 0.000001937 -0.000000436 3 9 0.000001040 -0.000000157 0.000000805 4 8 -0.000000426 0.000000031 -0.000000211 5 1 -0.000000390 0.000000113 -0.000000223 6 7 0.000000792 -0.000000225 0.000000667 7 7 -0.000000125 -0.000000191 0.000000107 8 7 0.000000581 -0.000000249 0.000000517 9 7 -0.000000187 -0.000000112 -0.000000173 10 7 -0.000000737 -0.000000593 -0.000000088 11 6 0.000000445 0.000000411 -0.000000164 12 6 0.000001004 -0.000000486 0.000000384 13 6 0.000000209 -0.000000631 0.000000456 14 6 0.000000082 -0.000000189 0.000000171 15 6 0.000000507 0.000000556 0.000000085 16 6 0.000000456 0.000000857 -0.000000122 17 6 0.000000542 0.000001306 -0.000000246 18 6 0.000001225 0.000001170 0.000000093 19 6 0.000001669 0.000000927 0.000000388 20 6 0.000001382 0.000000176 0.000000367 21 6 0.000000095 -0.000000293 0.000000205 22 6 -0.000000302 -0.000000245 -0.000000278 23 6 -0.000001136 0.000000004 -0.000000631 24 6 -0.000000852 -0.000000337 -0.000000149 25 6 -0.000000696 -0.000000226 -0.000000237 26 6 -0.000001181 -0.000000194 -0.000000484 27 6 -0.000001175 -0.000000276 -0.000000477 28 6 -0.000000688 -0.000000468 -0.000000242 29 6 -0.000000255 -0.000000512 0.000000096 30 6 -0.000000245 -0.000000408 0.000000078 31 6 -0.000000663 -0.000000547 -0.000000036 32 1 0.000000183 0.000000382 0.000000015 33 1 0.000001269 -0.000000633 0.000000896 34 1 -0.000000103 0.000000942 -0.000000417 35 1 0.000001462 0.000001598 0.000000072 36 1 0.000000354 -0.000000580 0.000000384 37 1 -0.000001552 0.000000149 -0.000000818 38 1 -0.000001532 -0.000000008 -0.000000759 39 1 -0.000001525 -0.000000180 -0.000000678 40 1 0.000000114 -0.000000694 0.000000340 41 1 0.000000105 -0.000000507 0.000000250 42 1 0.000000602 -0.000000845 0.000000617 43 1 -0.000000102 -0.000001003 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000079 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 67 79 80 109 DE= 1.82D-12 DEPred=-5.94D-12 R=-3.06D-01 Trust test=-3.06D-01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00031 0.00144 0.00222 0.00373 0.00719 Eigenvalues --- 0.01084 0.01343 0.01525 0.01598 0.01723 Eigenvalues --- 0.01823 0.01864 0.01923 0.01999 0.02094 Eigenvalues --- 0.02120 0.02126 0.02164 0.02170 0.02197 Eigenvalues --- 0.02209 0.02219 0.02234 0.02334 0.02383 Eigenvalues --- 0.02403 0.02486 0.02561 0.02610 0.02732 Eigenvalues --- 0.02956 0.03437 0.03858 0.05045 0.05268 Eigenvalues --- 0.05642 0.05821 0.06437 0.06645 0.06946 Eigenvalues --- 0.07538 0.07904 0.09138 0.10238 0.11697 Eigenvalues --- 0.13074 0.13980 0.14782 0.15828 0.15887 Eigenvalues --- 0.15936 0.15992 0.16008 0.16017 0.16080 Eigenvalues --- 0.16378 0.17630 0.19651 0.19753 0.21221 Eigenvalues --- 0.21915 0.22292 0.22463 0.22864 0.23779 Eigenvalues --- 0.24003 0.24212 0.24379 0.24776 0.24963 Eigenvalues --- 0.25151 0.25581 0.25983 0.26876 0.27754 Eigenvalues --- 0.28945 0.29574 0.31028 0.31232 0.32240 Eigenvalues --- 0.33013 0.33530 0.34374 0.34904 0.34997 Eigenvalues --- 0.35201 0.35239 0.35383 0.35422 0.35476 Eigenvalues --- 0.35503 0.35527 0.35652 0.35701 0.35873 Eigenvalues --- 0.36025 0.36105 0.36492 0.40012 0.41865 Eigenvalues --- 0.42368 0.42752 0.44491 0.45979 0.46478 Eigenvalues --- 0.46618 0.47309 0.47978 0.48599 0.49052 Eigenvalues --- 0.50494 0.50971 0.52116 0.52688 0.53429 Eigenvalues --- 0.54444 0.56040 0.56587 0.59664 0.60173 Eigenvalues --- 0.64780 0.66509 1.24520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.30654894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59933 0.40067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64459 0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 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-0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00001 0.48889 D57 1.18738 0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00001 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 0.00000 0.00000 -0.08938 D76 3.02497 0.00000 0.00000 0.00000 0.00000 3.02497 D77 1.25001 0.00000 0.00000 0.00000 0.00000 1.25001 D78 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91882 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68620 D80 0.42815 0.00000 0.00000 0.00000 0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D86 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D87 -0.00356 0.00000 0.00000 -0.00000 -0.00000 -0.00356 D88 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000012 0.000004 NO Predicted change in Energy=-2.201680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736388 5.274828 7.320915 2 9 0 -1.123052 7.876812 3.772117 3 9 0 3.835525 9.718887 3.966046 4 8 0 3.139504 5.676840 4.877743 5 1 0 3.375736 5.429609 3.957686 6 7 0 5.315249 7.409279 0.968788 7 7 0 4.492586 6.003550 2.517628 8 7 0 4.995967 7.113671 3.109381 9 7 0 2.017749 7.547255 8.472107 10 7 0 -0.450976 9.375556 15.436299 11 6 0 4.704396 6.230990 1.235739 12 6 0 5.476669 7.937739 2.169080 13 6 0 4.934625 7.259107 4.554447 14 6 0 3.531355 6.986389 5.059810 15 6 0 2.381326 8.044126 4.921559 16 6 0 1.045422 7.519575 4.568114 17 6 0 0.091980 8.346702 4.105582 18 6 0 0.284478 9.777079 4.191871 19 6 0 1.559845 10.217626 4.181933 20 6 0 2.590009 9.395359 4.385766 21 6 0 3.041206 7.614131 6.291963 22 6 0 2.292256 6.927062 7.364080 23 6 0 1.092790 5.481144 8.897046 24 6 0 1.334496 6.743296 9.357977 25 6 0 0.942934 7.293598 10.668791 26 6 0 0.245004 6.523174 11.605708 27 6 0 -0.115616 7.053170 12.831508 28 6 0 0.219780 8.374866 13.142175 29 6 0 0.916655 9.154831 12.215369 30 6 0 1.272142 8.614040 10.991694 31 6 0 -0.151439 8.928564 14.411418 32 1 0 4.408179 5.522864 0.475151 33 1 0 5.924579 8.892972 2.399449 34 1 0 0.838227 6.466242 4.697965 35 1 0 -0.579165 10.397484 4.425233 36 1 0 3.648587 8.419258 6.691402 37 1 0 0.584092 4.666016 9.389176 38 1 0 -0.022930 5.497297 11.381948 39 1 0 -0.656082 6.448226 13.550098 40 1 0 1.176425 10.179109 12.456413 41 1 0 1.811896 9.211829 10.268403 42 1 0 5.280249 8.255138 4.811205 43 1 0 5.595952 6.520706 5.014215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247922 0.000000 3 F 5.950729 5.293234 0.000000 4 O 2.845951 4.922568 4.201640 0.000000 5 H 3.744693 5.124679 4.313859 0.981546 0.000000 6 N 7.596949 7.037682 4.062933 4.797410 4.076066 7 N 5.585627 6.051301 4.041456 2.740021 1.910636 8 N 5.634112 6.201935 2.977860 2.939055 2.486129 9 N 2.562875 5.662433 5.322112 4.204312 5.168031 10 N 9.352004 11.779264 12.249843 11.749687 12.726852 11 C 6.837593 6.565142 4.513860 4.002519 3.133137 12 C 6.900884 6.791889 3.015780 4.232122 3.728773 13 C 4.671127 6.139141 2.757672 2.414653 2.476555 14 C 3.356179 4.910653 2.958949 1.378990 1.913755 15 C 3.720465 3.691866 2.415062 2.486121 2.958648 16 C 3.618596 2.337415 3.603350 2.806550 3.189192 17 C 4.741187 1.344730 3.989547 4.124536 4.394810 18 C 5.671792 2.401738 3.558695 5.043169 5.339589 19 C 5.857954 3.584033 2.339672 4.857799 5.125705 20 C 5.130551 4.058247 1.353567 3.790959 4.065439 21 C 2.869430 4.874389 3.235866 2.400578 3.214482 22 C 1.743768 5.046637 4.660751 2.909081 3.875540 23 C 1.714926 6.075696 7.056615 4.514657 5.441670 24 C 2.543135 6.206950 6.646969 4.946502 5.920775 25 C 3.989144 7.223057 7.692587 6.401177 7.377798 26 C 4.705533 8.066539 9.026010 7.372918 8.336042 27 C 6.079396 9.152369 10.065484 8.703589 9.673169 28 C 6.767377 9.478883 9.953961 9.170876 10.148370 29 C 6.299370 8.779649 8.768653 8.418921 9.386889 30 C 4.984022 7.642169 7.559851 7.035238 8.002685 31 C 8.196884 10.735219 11.208313 10.596932 11.574289 32 H 7.352855 6.856061 5.488250 4.584328 3.633550 33 H 7.406263 7.251614 2.738706 4.923626 4.573794 34 H 3.017620 2.587183 4.483213 2.439540 2.839291 35 H 6.323635 2.660105 4.490082 6.026421 6.367073 36 H 3.733662 5.620055 3.025152 3.327068 4.060253 37 H 2.444614 6.691405 8.094050 5.282510 6.154464 38 H 4.431330 8.048719 9.365100 7.234494 8.165487 39 H 6.775212 9.892816 11.078168 9.497960 10.455023 40 H 7.123122 9.273896 8.908925 9.031077 9.981136 41 H 4.918675 7.252442 6.638666 6.581634 7.521698 42 H 5.266862 6.498084 2.223528 3.351841 3.512731 43 H 4.665759 6.966121 3.798173 2.600936 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197093 6.630510 6.149521 0.000000 10 N 15.697913 14.237320 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431204 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453662 4.892776 12.324721 14 C 4.483032 2.890091 2.442430 3.774830 11.368315 15 C 4.963399 3.794766 3.314526 3.603535 10.970615 16 C 5.585583 4.287863 4.230776 4.023350 11.126604 17 C 6.164477 5.232332 5.153821 4.838827 11.390280 18 C 6.426772 5.894979 5.519389 5.128037 11.275605 19 C 5.684556 5.397158 4.753088 5.074066 11.463561 20 C 4.800748 4.314407 3.553012 4.521190 11.461338 21 C 5.792187 4.352709 3.768340 2.409349 9.945694 22 C 7.090188 5.402075 5.044536 1.299122 8.870241 23 C 9.187172 7.247654 7.169171 2.303245 7.766047 24 C 9.309587 7.570411 7.251793 1.377661 6.860226 25 C 10.640516 8.983636 8.579285 2.458656 5.385784 26 C 11.816794 10.045156 9.752328 3.743103 4.826376 27 C 13.051637 11.345190 10.984157 4.878498 3.505835 28 C 13.232063 11.694486 11.183002 5.072195 2.591197 29 C 12.201646 10.805740 10.184603 4.220038 3.506212 30 C 10.874595 9.433754 8.845838 2.835891 4.827376 31 C 14.590997 13.099042 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588575 16.195387 33 H 2.149284 3.226969 2.128905 7.345165 14.520332 34 H 5.902526 4.280455 4.497730 4.099269 11.199909 35 H 7.457915 6.976265 6.602802 5.589719 11.059129 36 H 6.045340 4.895750 4.043621 2.567281 9.705367 37 H 10.040531 8.017698 8.055525 3.346330 7.734264 38 H 11.856885 9.961042 9.810065 4.102910 5.626888 39 H 13.959576 12.182853 11.891049 5.843221 3.488421 40 H 12.520677 11.278815 10.552385 4.848626 3.489105 41 H 10.099778 8.806456 8.111238 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124145 43 H 4.151365 2.778095 2.083262 5.080783 12.382865 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611874 1.516224 0.000000 15 C 4.719044 4.143502 2.696361 1.568594 0.000000 16 C 5.114026 5.056300 3.897940 2.589578 1.478078 17 C 5.829804 5.736912 4.983529 3.819725 2.449178 18 C 6.391332 5.868023 5.300520 4.368464 2.816441 19 C 5.870394 4.958928 4.503415 3.885667 2.438438 20 C 4.940296 3.920607 3.176358 2.672752 1.468488 21 C 5.499516 4.799413 2.594232 1.467142 1.580615 22 C 6.622650 6.176566 3.871228 2.616972 2.687317 23 C 8.503034 8.397546 6.064571 4.789232 4.902418 24 C 8.808486 8.382394 6.025022 4.833169 4.740234 25 C 10.210788 9.654779 7.302054 6.185060 5.971846 26 C 11.291935 10.882153 8.500260 7.339172 7.180182 27 C 12.584528 12.072426 9.698303 8.585112 8.353682 28 C 12.902371 12.175170 9.860210 8.844151 8.506479 29 C 11.976982 11.099683 8.855934 7.920910 7.521874 30 C 10.613102 9.796629 7.529128 6.552903 6.196905 31 C 14.298760 13.510447 11.216729 10.236580 9.861772 32 H 1.080594 3.137306 4.464566 4.891812 5.498676 33 H 3.151066 1.079891 2.879851 4.054640 4.431278 34 H 5.195153 5.484132 4.174891 2.766663 2.218302 35 H 7.446379 6.914745 6.345706 5.379092 3.814333 36 H 5.972228 4.901545 2.750713 2.174615 2.208851 37 H 9.268472 9.315109 7.001847 5.728341 5.882284 38 H 11.217463 11.003558 8.619519 7.404037 7.348701 39 H 13.432250 13.013718 10.622395 9.482048 9.285711 40 H 12.407165 11.372997 9.224508 8.393384 7.923633 41 H 9.941880 8.980696 6.798077 5.919338 5.502411 42 H 4.148823 2.668360 1.085107 2.174893 2.908686 43 H 3.893030 3.180723 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743642 4.085129 3.663993 2.647630 22 C 3.118187 4.180239 4.713457 4.635762 3.879627 23 C 4.785092 5.671964 6.422391 6.699604 6.157467 24 C 4.860963 5.630489 6.082354 6.238043 5.773443 25 C 6.105721 6.701408 6.967908 7.142118 6.826908 26 C 7.152707 7.720140 8.096569 8.395845 8.116407 27 C 8.357584 8.823723 9.067694 9.361415 9.172612 28 C 8.656080 9.037540 9.059709 9.245402 9.128751 29 C 7.821199 8.191569 8.072383 8.128918 8.010035 30 C 6.520094 6.991622 6.968912 7.001935 6.781263 31 C 10.015406 10.325118 10.263973 10.451437 10.404189 32 H 5.661037 6.307429 6.994087 6.625257 5.796108 33 H 5.513212 6.101518 5.983741 4.897230 3.913720 34 H 1.081343 2.108063 3.394761 3.854854 3.427235 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397862 4.405515 3.727520 2.718331 37 H 5.621233 6.458017 7.295526 7.673841 7.171088 38 H 7.187442 7.815229 8.373066 8.753679 8.424305 39 H 9.204289 9.662436 9.977090 10.338337 10.159118 40 H 8.325596 8.618011 8.322251 8.283448 8.230907 41 H 5.995373 6.456540 6.291006 6.174161 5.936714 42 H 4.305102 5.236833 5.259049 4.253086 2.952709 43 H 4.680178 5.869717 6.284263 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405849 3.776806 2.419851 28 C 7.447453 6.306955 5.211227 4.269047 2.794587 29 C 6.478750 5.512735 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330665 7.342087 9.051069 9.478480 10.911174 33 H 5.010084 6.458029 8.786668 8.608779 9.785541 34 H 2.951541 3.071599 4.320591 4.694545 6.028785 35 H 4.933439 5.378262 6.852952 6.430175 7.136730 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039276 2.674031 2.143599 42 H 2.759864 4.148380 6.474871 6.207074 7.351747 43 H 3.058586 4.074481 6.036186 6.089156 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247117 13.642950 12.775548 11.401218 33 H 11.073785 12.194125 12.174536 11.022711 9.774950 34 H 6.933402 8.210287 8.679285 7.984110 6.664258 35 H 8.200534 9.058960 8.984117 8.029189 7.051696 36 H 6.271357 7.330506 7.305556 6.206346 4.917107 37 H 2.911534 4.247087 5.288978 5.314831 4.316060 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740911 9.748217 8.641299 7.375105 43 H 8.490019 9.696164 9.919923 8.982820 7.668614 31 32 33 34 35 31 C 0.000000 32 H 15.053519 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069441 5.609517 6.086311 0.000000 35 H 10.102701 8.014903 6.976105 4.187844 0.000000 36 H 8.619642 6.899845 4.881128 3.960580 5.188718 37 H 6.628215 9.737436 9.759315 5.031188 7.670959 38 H 4.579060 11.772579 11.295520 6.808530 8.527433 39 H 2.673689 14.051949 13.176451 8.977390 9.943124 40 H 2.673786 13.254263 11.195608 8.607745 8.223724 41 H 4.593419 10.782251 8.884609 6.286180 6.423829 42 H 11.050829 5.198768 2.576540 4.790045 6.250708 43 H 11.275536 4.796832 3.545792 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242911 0.000000 39 H 8.334078 4.693355 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098358 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476195 8.882796 10.717892 8.887758 43 H 3.195260 6.906439 8.553785 10.580855 9.396938 41 42 43 41 H 0.000000 42 H 6.536493 0.000000 43 H 7.011970 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818298080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2002 760. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000000010 -0.000000561 2 9 0.000000567 0.000001928 -0.000000502 3 9 0.000001668 0.000000050 0.000000538 4 8 -0.000000398 0.000000006 -0.000000160 5 1 -0.000000376 0.000000055 -0.000000306 6 7 0.000000942 0.000000008 0.000000508 7 7 0.000000176 -0.000000068 0.000000039 8 7 0.000000412 -0.000000460 0.000000287 9 7 -0.000000335 -0.000000269 0.000000066 10 7 -0.000000702 -0.000000592 0.000000085 11 6 0.000000315 -0.000000036 0.000000297 12 6 0.000000839 -0.000000210 0.000000595 13 6 0.000000366 -0.000000628 0.000000326 14 6 -0.000000036 -0.000000270 0.000000062 15 6 0.000000358 0.000000094 0.000000204 16 6 0.000000281 0.000000874 -0.000000208 17 6 0.000001030 0.000001314 -0.000000107 18 6 0.000001400 0.000001449 0.000000155 19 6 0.000001093 0.000000775 0.000000423 20 6 0.000000895 0.000000239 0.000000510 21 6 0.000000143 -0.000000099 0.000000011 22 6 -0.000000359 -0.000000131 0.000000005 23 6 -0.000001172 0.000000027 -0.000000573 24 6 -0.000000654 -0.000000043 -0.000000385 25 6 -0.000000764 -0.000000279 -0.000000251 26 6 -0.000001178 -0.000000124 -0.000000507 27 6 -0.000001174 -0.000000314 -0.000000520 28 6 -0.000000697 -0.000000437 -0.000000138 29 6 -0.000000218 -0.000000561 0.000000051 30 6 -0.000000261 -0.000000415 0.000000071 31 6 -0.000000631 -0.000000596 -0.000000300 32 1 0.000000235 0.000000328 -0.000000068 33 1 0.000001253 -0.000000611 0.000000855 34 1 -0.000000044 0.000001071 -0.000000442 35 1 0.000001564 0.000001502 0.000000086 36 1 0.000000378 -0.000000539 0.000000433 37 1 -0.000001554 0.000000138 -0.000000813 38 1 -0.000001539 0.000000003 -0.000000755 39 1 -0.000001516 -0.000000177 -0.000000669 40 1 0.000000130 -0.000000686 0.000000359 41 1 0.000000085 -0.000000537 0.000000276 42 1 0.000000604 -0.000000817 0.000000646 43 1 -0.000000128 -0.000000972 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000057 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 66 67 79 80 110 DE= -3.91D-11 DEPred=-2.20D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00040 0.00184 0.00231 0.00291 0.00789 Eigenvalues --- 0.01029 0.01325 0.01541 0.01599 0.01779 Eigenvalues --- 0.01832 0.01879 0.01940 0.02020 0.02086 Eigenvalues --- 0.02122 0.02138 0.02170 0.02191 0.02198 Eigenvalues --- 0.02212 0.02223 0.02234 0.02336 0.02363 Eigenvalues --- 0.02397 0.02498 0.02567 0.02609 0.02761 Eigenvalues --- 0.02998 0.03510 0.03911 0.05254 0.05306 Eigenvalues --- 0.05622 0.05864 0.06464 0.06639 0.07057 Eigenvalues --- 0.07507 0.08106 0.09206 0.10477 0.11948 Eigenvalues --- 0.12938 0.14424 0.15063 0.15833 0.15891 Eigenvalues --- 0.15925 0.15997 0.16004 0.16017 0.16082 Eigenvalues --- 0.16572 0.17628 0.19654 0.19788 0.21212 Eigenvalues --- 0.21914 0.22137 0.22512 0.22832 0.23884 Eigenvalues --- 0.24076 0.24248 0.24405 0.24707 0.24963 Eigenvalues --- 0.25160 0.25752 0.26045 0.26661 0.27755 Eigenvalues --- 0.29094 0.29546 0.30696 0.31180 0.32227 Eigenvalues --- 0.32951 0.33576 0.34424 0.34878 0.35022 Eigenvalues --- 0.35188 0.35333 0.35381 0.35426 0.35454 Eigenvalues --- 0.35479 0.35535 0.35635 0.35733 0.35930 Eigenvalues --- 0.36026 0.36118 0.36680 0.40169 0.42285 Eigenvalues --- 0.42657 0.42811 0.43383 0.45988 0.46525 Eigenvalues --- 0.46573 0.47356 0.48049 0.48760 0.49173 Eigenvalues --- 0.50117 0.50863 0.51824 0.52336 0.53206 Eigenvalues --- 0.54529 0.56047 0.56483 0.59972 0.60455 Eigenvalues --- 0.64804 0.67412 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.51290126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78518 0.21482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 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1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 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0.00000 0.00000 0.00000 3.04040 D55 -2.52423 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D58 -2.08270 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85011 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 0.00000 0.00000 -0.08938 D76 3.02497 -0.00000 -0.00000 0.00000 0.00000 3.02497 D77 1.25001 -0.00000 -0.00000 0.00000 -0.00000 1.25001 D78 -1.91882 -0.00000 -0.00000 0.00000 0.00000 -1.91882 D79 -2.68620 -0.00000 -0.00000 0.00000 0.00000 -2.68620 D80 0.42815 -0.00000 -0.00000 0.00000 0.00000 0.42815 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D86 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D87 -0.00356 -0.00000 0.00000 0.00000 0.00000 -0.00356 D88 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.304121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736386 5.274830 7.320913 2 9 0 -1.123054 7.876821 3.772122 3 9 0 3.835524 9.718889 3.966042 4 8 0 3.139503 5.676841 4.877741 5 1 0 3.375740 5.429607 3.957686 6 7 0 5.315246 7.409273 0.968788 7 7 0 4.492601 6.003540 2.517633 8 7 0 4.995970 7.113668 3.109381 9 7 0 2.017747 7.547255 8.472105 10 7 0 -0.450972 9.375552 15.436300 11 6 0 4.704407 6.230978 1.235743 12 6 0 5.476661 7.937738 2.169078 13 6 0 4.934625 7.259108 4.554447 14 6 0 3.531354 6.986390 5.059809 15 6 0 2.381326 8.044128 4.921558 16 6 0 1.045421 7.519579 4.568114 17 6 0 0.091979 8.346708 4.105586 18 6 0 0.284478 9.777084 4.191879 19 6 0 1.559845 10.217630 4.181939 20 6 0 2.590009 9.395362 4.385766 21 6 0 3.041206 7.614132 6.291962 22 6 0 2.292254 6.927063 7.364078 23 6 0 1.092787 5.481145 8.897043 24 6 0 1.334494 6.743297 9.357975 25 6 0 0.942932 7.293598 10.668789 26 6 0 0.245007 6.523172 11.605708 27 6 0 -0.115613 7.053168 12.831508 28 6 0 0.219781 8.374865 13.142174 29 6 0 0.916652 9.154832 12.215366 30 6 0 1.272137 8.614041 10.991691 31 6 0 -0.151436 8.928561 14.411418 32 1 0 4.408197 5.522846 0.475157 33 1 0 5.924561 8.892977 2.399443 34 1 0 0.838225 6.466246 4.697962 35 1 0 -0.579164 10.397489 4.425246 36 1 0 3.648587 8.419258 6.691402 37 1 0 0.584088 4.666018 9.389172 38 1 0 -0.022925 5.497295 11.381949 39 1 0 -0.656075 6.448223 13.550100 40 1 0 1.176419 10.179110 12.456410 41 1 0 1.811888 9.211832 10.268399 42 1 0 5.280247 8.255140 4.811202 43 1 0 5.595952 6.520709 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950731 5.293233 0.000000 4 O 2.845951 4.922570 4.201641 0.000000 5 H 3.744693 5.124689 4.313863 0.981547 0.000000 6 N 7.596945 7.037684 4.062935 4.797405 4.076061 7 N 5.585628 6.051323 4.041467 2.740021 1.910637 8 N 5.634111 6.201942 2.977865 2.939054 2.486127 9 N 2.562875 5.662428 5.322115 4.204312 5.168032 10 N 9.352004 11.779259 12.249847 11.749687 12.726853 11 C 6.837591 6.565159 4.513869 4.002517 3.133134 12 C 6.900880 6.791885 3.015777 4.232118 3.728768 13 C 4.671127 6.139143 2.757674 2.414654 2.476555 14 C 3.356180 4.910653 2.958951 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958653 16 C 3.618596 2.337415 3.603349 2.806552 3.189199 17 C 4.741185 1.344730 3.989547 4.124538 4.394819 18 C 5.671789 2.401738 3.558696 5.043170 5.339598 19 C 5.857951 3.584032 2.339673 4.857800 5.125712 20 C 5.130550 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874388 3.235869 2.400579 3.214484 22 C 1.743768 5.046634 4.660753 2.909081 3.875541 23 C 1.714927 6.075692 7.056618 4.514657 5.441670 24 C 2.543135 6.206945 6.646972 4.946502 5.920775 25 C 3.989144 7.223051 7.692590 6.401177 7.377799 26 C 4.705533 8.066537 9.026013 7.372918 8.336042 27 C 6.079395 9.152367 10.065487 8.703589 9.673169 28 C 6.767377 9.478878 9.953964 9.170875 10.148371 29 C 6.299370 8.779641 8.768656 8.418921 9.386890 30 C 4.984022 7.642160 7.559853 7.035239 8.002686 31 C 8.196883 10.735215 11.208316 10.596932 11.574289 32 H 7.352854 6.856086 5.488261 4.584326 3.633548 33 H 7.406259 7.251600 2.738693 4.923621 4.573789 34 H 3.017621 2.587183 4.483212 2.439541 2.839297 35 H 6.323630 2.660105 4.490082 6.026421 6.367082 36 H 3.733662 5.620053 3.025156 3.327068 4.060254 37 H 2.444614 6.691401 8.094052 5.282511 6.154464 38 H 4.431330 8.048720 9.365103 7.234494 8.165487 39 H 6.775212 9.892816 11.078171 9.497960 10.455023 40 H 7.123122 9.273887 8.908928 9.031077 9.981137 41 H 4.918675 7.252431 6.638668 6.581634 7.521699 42 H 5.266863 6.498083 2.223529 3.351841 3.512731 43 H 4.665759 6.966124 3.798175 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630513 6.149522 0.000000 10 N 15.697912 14.237322 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200328 14.602169 13 C 3.608930 2.433198 1.453661 4.892775 12.324720 14 C 4.483030 2.890095 2.442430 3.774830 11.368315 15 C 4.963398 3.794778 3.314529 3.603534 10.970616 16 C 5.585582 4.287878 4.230780 4.023349 11.126604 17 C 6.164480 5.232352 5.153828 4.838822 11.390276 18 C 6.426778 5.895001 5.519397 5.128031 11.275599 19 C 5.684563 5.397178 4.753095 5.074061 11.463556 20 C 4.800751 4.314422 3.553018 4.521189 11.461338 21 C 5.792186 4.352714 3.768340 2.409349 9.945694 22 C 7.090186 5.402078 5.044536 1.299122 8.870241 23 C 9.187169 7.247655 7.169170 2.303245 7.766047 24 C 9.309585 7.570413 7.251793 1.377661 6.860226 25 C 10.640514 8.983638 8.579285 2.458656 5.385783 26 C 11.816792 10.045157 9.752328 3.743103 4.826375 27 C 13.051635 11.345192 10.984156 4.878498 3.505835 28 C 13.232062 11.694488 11.183002 5.072195 2.591197 29 C 12.201645 10.805743 10.184604 4.220038 3.506213 30 C 10.874594 9.433757 8.845838 2.835891 4.827376 31 C 14.590996 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345161 14.520329 34 H 5.902521 4.280466 4.497731 4.099270 11.199911 35 H 7.457923 6.976287 6.602810 5.589710 11.059119 36 H 6.045340 4.895754 4.043622 2.567281 9.705366 37 H 10.040527 8.017699 8.055524 3.346330 7.734263 38 H 11.856882 9.961042 9.810063 4.102910 5.626888 39 H 13.959574 12.182854 11.891048 5.843220 3.488421 40 H 12.520677 11.278818 10.552386 4.848626 3.489105 41 H 10.099778 8.806460 8.111239 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954514 12.124145 43 H 4.151367 2.778090 2.083262 5.080781 12.382860 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611870 1.516224 0.000000 15 C 4.719051 4.143497 2.696361 1.568594 0.000000 16 C 5.114036 5.056295 3.897941 2.589579 1.478078 17 C 5.829820 5.736909 4.983530 3.819726 2.449178 18 C 6.391352 5.868022 5.300522 4.368464 2.816441 19 C 5.870411 4.958928 4.503416 3.885667 2.438438 20 C 4.940308 3.920603 3.176359 2.672753 1.468488 21 C 5.499518 4.799410 2.594232 1.467143 1.580615 22 C 6.622650 6.176563 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064570 4.789232 4.902417 24 C 8.808486 8.382391 6.025022 4.833169 4.740233 25 C 10.210789 9.654777 7.302053 6.185060 5.971846 26 C 11.291935 10.882150 8.500259 7.339172 7.180183 27 C 12.584528 12.072424 9.698302 8.585111 8.353683 28 C 12.902372 12.175168 9.860209 8.844151 8.506479 29 C 11.976984 11.099681 8.855934 7.920910 7.521873 30 C 10.613104 9.796628 7.529128 6.552903 6.196904 31 C 14.298762 13.510444 11.216727 10.236580 9.861773 32 H 1.080594 3.137306 4.464565 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195158 5.484125 4.174891 2.766663 2.218302 35 H 7.446399 6.914744 6.345707 5.379091 3.814333 36 H 5.972231 4.901544 2.750712 2.174615 2.208851 37 H 9.268470 9.315105 7.001847 5.728341 5.882284 38 H 11.217462 11.003554 8.619517 7.404037 7.348703 39 H 13.432250 13.013715 10.622393 9.482048 9.285712 40 H 12.407168 11.372996 9.224508 8.393384 7.923632 41 H 9.941882 8.980695 6.798078 5.919338 5.502409 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118186 4.180236 4.713453 4.635759 3.879626 23 C 4.785090 5.671960 6.422385 6.699600 6.157466 24 C 4.860961 5.630484 6.082347 6.238038 5.773442 25 C 6.105720 6.701403 6.967900 7.142112 6.826907 26 C 7.152707 7.720137 8.096565 8.395841 8.116407 27 C 8.357585 8.823721 9.067689 9.361411 9.172613 28 C 8.656079 9.037535 9.059701 9.245397 9.128750 29 C 7.821196 8.191562 8.072372 8.128911 8.010033 30 C 6.520091 6.991615 6.968901 7.001927 6.781260 31 C 10.015405 10.325114 10.263966 10.451431 10.404188 32 H 5.661051 6.307452 6.994113 6.625280 5.796124 33 H 5.513199 6.101504 5.983729 4.897218 3.913707 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405512 3.727517 2.718331 37 H 5.621232 6.458013 7.295521 7.673837 7.171087 38 H 7.187444 7.815230 8.373064 8.753677 8.424306 39 H 9.204291 9.662436 9.977087 10.338334 10.159119 40 H 8.325592 8.618003 8.322239 8.283439 8.230905 41 H 5.995368 6.456530 6.290992 6.174151 5.936710 42 H 4.305101 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953612 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342089 9.051069 9.478481 10.911176 33 H 5.010079 6.458024 8.786663 8.608775 9.785537 34 H 2.951542 3.071600 4.320592 4.694546 6.028786 35 H 4.933435 5.378256 6.852944 6.430165 7.136719 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894656 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148380 6.474872 6.207075 7.351747 43 H 3.058584 4.074479 6.036184 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642953 12.775552 11.401221 33 H 11.073781 12.194121 12.174532 11.022707 9.774946 34 H 6.933405 8.210290 8.679287 7.984110 6.664258 35 H 8.200526 9.058952 8.984106 8.029175 7.051681 36 H 6.271356 7.330505 7.305556 6.206346 4.917107 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632419 9.740911 9.748217 8.641299 7.375106 43 H 8.490015 9.696160 9.919918 8.982817 7.668611 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069442 5.609526 6.086298 0.000000 35 H 10.102690 8.014931 6.976093 4.187844 0.000000 36 H 8.619642 6.899849 4.881124 3.960580 5.188713 37 H 6.628215 9.737434 9.759311 5.031189 7.670951 38 H 4.579060 11.772578 11.295515 6.808534 8.527428 39 H 2.673689 14.051950 13.176446 8.977394 9.943117 40 H 2.673785 13.254268 11.195605 8.607744 8.223707 41 H 4.593419 10.782255 8.884605 6.286178 6.423811 42 H 11.050829 5.198769 2.576540 4.790044 6.250705 43 H 11.275531 4.796829 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242910 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098359 4.790090 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882795 10.717891 8.887759 43 H 3.195257 6.906438 8.553780 10.580849 9.396935 41 42 43 41 H 0.000000 42 H 6.536495 0.000000 43 H 7.011968 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816798366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2609 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2145 412. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000031 -0.000000532 2 9 0.000000657 0.000001915 -0.000000465 3 9 0.000001387 -0.000000080 0.000000658 4 8 -0.000000419 0.000000012 -0.000000224 5 1 -0.000000369 0.000000141 -0.000000200 6 7 0.000000974 -0.000000039 0.000000385 7 7 0.000000018 0.000000079 0.000000071 8 7 0.000000391 -0.000000473 0.000000304 9 7 -0.000000296 -0.000000294 0.000000044 10 7 -0.000000703 -0.000000573 0.000000034 11 6 0.000000332 0.000000011 0.000000238 12 6 0.000000929 -0.000000399 0.000000713 13 6 0.000000295 -0.000000609 0.000000322 14 6 0.000000084 -0.000000249 0.000000102 15 6 0.000000528 0.000000309 0.000000124 16 6 0.000000326 0.000000890 -0.000000216 17 6 0.000000695 0.000001396 -0.000000193 18 6 0.000001337 0.000001237 0.000000124 19 6 0.000001457 0.000000780 0.000000401 20 6 0.000001037 0.000000332 0.000000466 21 6 0.000000138 -0.000000194 0.000000101 22 6 -0.000000397 -0.000000104 -0.000000057 23 6 -0.000001155 0.000000047 -0.000000562 24 6 -0.000000678 -0.000000094 -0.000000373 25 6 -0.000000720 -0.000000272 -0.000000267 26 6 -0.000001190 -0.000000162 -0.000000514 27 6 -0.000001176 -0.000000226 -0.000000461 28 6 -0.000000713 -0.000000407 -0.000000107 29 6 -0.000000241 -0.000000569 0.000000129 30 6 -0.000000243 -0.000000430 0.000000064 31 6 -0.000000627 -0.000000655 -0.000000302 32 1 0.000000209 0.000000381 -0.000000062 33 1 0.000001267 -0.000000617 0.000000849 34 1 -0.000000089 0.000000919 -0.000000416 35 1 0.000001502 0.000001556 0.000000082 36 1 0.000000383 -0.000000549 0.000000417 37 1 -0.000001551 0.000000143 -0.000000830 38 1 -0.000001561 -0.000000008 -0.000000766 39 1 -0.000001532 -0.000000182 -0.000000691 40 1 0.000000136 -0.000000695 0.000000342 41 1 0.000000102 -0.000000524 0.000000268 42 1 0.000000599 -0.000000810 0.000000646 43 1 -0.000000137 -0.000000970 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000654 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 0.000000034 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 66 67 79 80 111 DE= 4.14D-11 DEPred=-6.30D-12 R=-6.56D+00 Trust test=-6.56D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00207 0.00216 0.00351 0.00812 Eigenvalues --- 0.01051 0.01300 0.01529 0.01616 0.01779 Eigenvalues --- 0.01830 0.01879 0.01933 0.02017 0.02091 Eigenvalues --- 0.02122 0.02129 0.02170 0.02185 0.02203 Eigenvalues --- 0.02209 0.02224 0.02234 0.02343 0.02364 Eigenvalues --- 0.02398 0.02493 0.02565 0.02607 0.02761 Eigenvalues --- 0.03007 0.03560 0.03939 0.05257 0.05343 Eigenvalues --- 0.05624 0.05884 0.06457 0.06638 0.07008 Eigenvalues --- 0.07511 0.08277 0.09164 0.10325 0.11993 Eigenvalues --- 0.12995 0.14205 0.14892 0.15836 0.15892 Eigenvalues --- 0.15933 0.15993 0.16007 0.16015 0.16085 Eigenvalues --- 0.16500 0.17666 0.19639 0.19808 0.21257 Eigenvalues --- 0.21919 0.22253 0.22552 0.22847 0.23862 Eigenvalues --- 0.24073 0.24234 0.24369 0.24756 0.24966 Eigenvalues --- 0.25156 0.25761 0.26030 0.26912 0.27841 Eigenvalues --- 0.29034 0.29541 0.30766 0.31222 0.32237 Eigenvalues --- 0.32986 0.33785 0.34430 0.34920 0.35033 Eigenvalues --- 0.35201 0.35342 0.35380 0.35427 0.35463 Eigenvalues --- 0.35482 0.35539 0.35632 0.35733 0.35919 Eigenvalues --- 0.36027 0.36119 0.36820 0.40246 0.42365 Eigenvalues --- 0.42445 0.42763 0.43761 0.45995 0.46499 Eigenvalues --- 0.46615 0.47485 0.47955 0.48689 0.49169 Eigenvalues --- 0.50258 0.50973 0.51864 0.52689 0.53313 Eigenvalues --- 0.54536 0.56096 0.56502 0.59907 0.60415 Eigenvalues --- 0.64824 0.68139 1.27685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.98072177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.18922124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 -0.00000 0.00000 -0.00000 -0.00000 2.03131 A27 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A42 2.11294 0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10980 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 -0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 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D23 2.25208 0.00000 0.00000 0.00002 0.00002 2.25211 D24 0.09516 0.00000 0.00000 0.00002 0.00002 0.09519 D25 -1.97489 0.00000 0.00000 0.00002 0.00002 -1.97487 D26 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00000 0.00000 0.76637 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54223 D36 -0.92286 0.00000 0.00000 0.00000 0.00000 -0.92285 D37 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 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-0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00001 -0.00001 -0.08939 D76 3.02497 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 -0.00000 0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68620 -0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00002 -0.00002 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D85 3.13888 -0.00000 0.00000 -0.00013 -0.00013 3.13875 D86 -0.00273 -0.00000 0.00000 -0.00013 -0.00013 -0.00285 D87 -0.00356 -0.00000 0.00000 -0.00013 -0.00013 -0.00369 D88 3.13802 -0.00000 0.00000 -0.00013 -0.00013 3.13789 D89 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D90 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D91 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D92 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D93 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D94 0.00013 -0.00000 0.00000 0.00001 0.00001 0.00014 D95 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D96 -3.14147 -0.00000 0.00000 0.00001 0.00001 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00001 0.00001 3.14142 D100 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.104165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736406 5.274833 7.320923 2 9 0 -1.123064 7.876735 3.772103 3 9 0 3.835479 9.718897 3.966021 4 8 0 3.139529 5.676846 4.877755 5 1 0 3.375764 5.429612 3.957699 6 7 0 5.315264 7.409286 0.968793 7 7 0 4.492605 6.003564 2.517640 8 7 0 4.995973 7.113694 3.109386 9 7 0 2.017742 7.547267 8.472105 10 7 0 -0.450939 9.375544 15.436319 11 6 0 4.704420 6.230995 1.235750 12 6 0 5.476672 7.937758 2.169081 13 6 0 4.934623 7.259142 4.554451 14 6 0 3.531356 6.986403 5.059812 15 6 0 2.381309 8.044119 4.921550 16 6 0 1.045415 7.519542 4.568107 17 6 0 0.091959 8.346648 4.105567 18 6 0 0.284431 9.777029 4.191845 19 6 0 1.559790 10.217598 4.181906 20 6 0 2.589969 9.395352 4.385745 21 6 0 3.041194 7.614147 6.291959 22 6 0 2.292255 6.927073 7.364080 23 6 0 1.092807 5.481147 8.897054 24 6 0 1.334498 6.743305 9.357978 25 6 0 0.942936 7.293605 10.668793 26 6 0 0.244889 6.523222 11.605656 27 6 0 -0.115722 7.053214 12.831461 28 6 0 0.219798 8.374865 13.142184 29 6 0 0.916786 9.154791 12.215430 30 6 0 1.272263 8.614004 10.991750 31 6 0 -0.151409 8.928557 14.411433 32 1 0 4.408213 5.522859 0.475166 33 1 0 5.924574 8.892997 2.399444 34 1 0 0.838238 6.466207 4.697965 35 1 0 -0.579223 10.397420 4.425202 36 1 0 3.648561 8.419288 6.691393 37 1 0 0.584130 4.666012 9.389192 38 1 0 -0.023152 5.497384 11.381848 39 1 0 -0.656280 6.448303 13.550009 40 1 0 1.176650 10.179034 12.456518 41 1 0 1.812103 9.211762 10.268499 42 1 0 5.280228 8.255181 4.811201 43 1 0 5.595961 6.520757 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950729 5.293233 0.000000 4 O 2.845951 4.922568 4.201641 0.000000 5 H 3.744693 5.124677 4.313858 0.981546 0.000000 6 N 7.596952 7.037693 4.062936 4.797412 4.076068 7 N 5.585625 6.051296 4.041451 2.740019 1.910635 8 N 5.634113 6.201938 2.977861 2.939055 2.486130 9 N 2.562875 5.662441 5.322118 4.204312 5.168031 10 N 9.352003 11.779309 12.249857 11.749686 12.726852 11 C 6.837593 6.565144 4.513857 4.002519 3.133137 12 C 6.900887 6.791901 3.015787 4.232125 3.728776 13 C 4.671129 6.139142 2.757674 2.414653 2.476557 14 C 3.356180 4.910652 2.958951 1.378990 1.913755 15 C 3.720462 3.691866 2.415063 2.486121 2.958647 16 C 3.618589 2.337415 3.603349 2.806551 3.189190 17 C 4.741178 1.344730 3.989546 4.124537 4.394809 18 C 5.671784 2.401738 3.558695 5.043169 5.339588 19 C 5.857948 3.584032 2.339673 4.857799 5.125704 20 C 5.130548 4.058247 1.353567 3.790960 4.065438 21 C 2.869430 4.874389 3.235869 2.400579 3.214482 22 C 1.743768 5.046638 4.660754 2.909081 3.875540 23 C 1.714927 6.075693 7.056618 4.514657 5.441670 24 C 2.543135 6.206954 6.646973 4.946501 5.920775 25 C 3.989144 7.223069 7.692593 6.401176 7.377798 26 C 4.705533 8.066464 9.026001 7.372920 8.336043 27 C 6.079395 9.152316 10.065479 8.703591 9.673169 28 C 6.767376 9.478915 9.953971 9.170874 10.148369 29 C 6.299369 8.779760 8.768679 8.418917 9.386887 30 C 4.984021 7.642281 7.559876 7.035235 8.002684 31 C 8.196883 10.735259 11.208325 10.596930 11.574287 32 H 7.352854 6.856059 5.488245 4.584327 3.633550 33 H 7.406269 7.251633 2.738721 4.923629 4.573798 34 H 3.017613 2.587183 4.483212 2.439540 2.839289 35 H 6.323626 2.660105 4.490082 6.026421 6.367072 36 H 3.733663 5.620055 3.025157 3.327069 4.060254 37 H 2.444614 6.691407 8.094053 5.282510 6.154463 38 H 4.431330 8.048561 9.365078 7.234499 8.165488 39 H 6.775211 9.892712 11.078154 9.497963 10.455024 40 H 7.123121 9.274068 8.908963 9.031071 9.981134 41 H 4.918673 7.252631 6.638708 6.581627 7.521694 42 H 5.266864 6.498084 2.223531 3.351841 3.512732 43 H 4.665762 6.966122 3.798176 2.600937 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630507 6.149521 0.000000 10 N 15.697917 14.237315 13.665215 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200333 14.602172 13 C 3.608930 2.433198 1.453662 4.892773 12.324711 14 C 4.483034 2.890088 2.442431 3.774830 11.368314 15 C 4.963406 3.794762 3.314528 3.603538 10.970629 16 C 5.585592 4.287858 4.230779 4.023356 11.126629 17 C 6.164489 5.232327 5.153824 4.838833 11.390317 18 C 6.426784 5.894975 5.519393 5.128044 11.275644 19 C 5.684567 5.397154 4.753091 5.074071 11.463590 20 C 4.800756 4.314402 3.553014 4.521195 11.461357 21 C 5.792190 4.352707 3.768340 2.409350 9.945694 22 C 7.090192 5.402073 5.044536 1.299122 8.870241 23 C 9.187175 7.247652 7.169171 2.303245 7.766046 24 C 9.309590 7.570409 7.251793 1.377661 6.860225 25 C 10.640519 8.983633 8.579284 2.458656 5.385783 26 C 11.816797 10.045157 9.752336 3.743103 4.826375 27 C 13.051640 11.345190 10.984162 4.878497 3.505834 28 C 13.232067 11.694481 11.182998 5.072195 2.591197 29 C 12.201650 10.805732 10.184590 4.220038 3.506213 30 C 10.874598 9.433745 8.845825 2.835891 4.827376 31 C 14.591001 13.099037 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588575 16.195389 33 H 2.149284 3.226969 2.128905 7.345171 14.520335 34 H 5.902533 4.280451 4.497731 4.099275 11.199932 35 H 7.457928 6.976261 6.602806 5.589725 11.059177 36 H 6.045342 4.895748 4.043621 2.567280 9.705362 37 H 10.040533 8.017696 8.055524 3.346330 7.734262 38 H 11.856887 9.961047 9.810081 4.102910 5.626888 39 H 13.959579 12.182856 11.891060 5.843220 3.488420 40 H 12.520682 11.278804 10.552366 4.848627 3.489106 41 H 10.099782 8.806443 8.111215 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954511 12.124134 43 H 4.151364 2.778099 2.083263 5.080777 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611877 1.516224 0.000000 15 C 4.719045 4.143510 2.696362 1.568594 0.000000 16 C 5.114027 5.056310 3.897940 2.589578 1.478078 17 C 5.829806 5.736925 4.983529 3.819725 2.449178 18 C 6.391334 5.868037 5.300521 4.368464 2.816441 19 C 5.870395 4.958942 4.503416 3.885667 2.438438 20 C 4.940296 3.920617 3.176360 2.672753 1.468488 21 C 5.499516 4.799417 2.594232 1.467143 1.580615 22 C 6.622650 6.176570 3.871227 2.616972 2.687317 23 C 8.503034 8.397549 6.064570 4.789232 4.902417 24 C 8.808486 8.382397 6.025020 4.833169 4.740235 25 C 10.210788 9.654782 7.302050 6.185060 5.971850 26 C 11.291933 10.882161 8.500275 7.339174 7.180159 27 C 12.584527 12.072433 9.698314 8.585113 8.353666 28 C 12.902371 12.175171 9.860202 8.844150 8.506489 29 C 11.976983 11.099679 8.855908 7.920906 7.521908 30 C 10.613104 9.796625 7.529101 6.552899 6.196941 31 C 14.298760 13.510447 11.216719 10.236579 9.861784 32 H 1.080594 3.137306 4.464566 4.891811 5.498674 33 H 3.151066 1.079891 2.879850 4.054645 4.431291 34 H 5.195153 5.484140 4.174891 2.766663 2.218302 35 H 7.446381 6.914759 6.345707 5.379092 3.814334 36 H 5.972228 4.901548 2.750712 2.174616 2.208851 37 H 9.268472 9.315111 7.001845 5.728341 5.882285 38 H 11.217460 11.003570 8.619552 7.404042 7.348655 39 H 13.432248 13.013728 10.622416 9.482051 9.285681 40 H 12.407167 11.372989 9.224467 8.393378 7.923687 41 H 9.941882 8.980686 6.798029 5.919330 5.502476 42 H 4.148823 2.668360 1.085107 2.174893 2.908686 43 H 3.893032 3.180720 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743642 4.085128 3.663992 2.647630 22 C 3.118188 4.180239 4.713457 4.635762 3.879628 23 C 4.785090 5.671961 6.422387 6.699601 6.157467 24 C 4.860965 5.630492 6.082356 6.238044 5.773445 25 C 6.105729 6.701417 6.967917 7.142125 6.826914 26 C 7.152664 7.720078 8.096506 8.395799 8.116381 27 C 8.357555 8.823680 9.067648 9.361381 9.172594 28 C 8.656098 9.037566 9.059736 9.245422 9.128764 29 C 7.821262 8.191661 8.072482 8.128993 8.010080 30 C 6.520161 6.991718 6.969013 7.002011 6.781309 31 C 10.015428 10.325150 10.264007 10.451462 10.404205 32 H 5.661035 6.307427 6.994086 6.625255 5.796105 33 H 5.513227 6.101537 5.983763 4.897252 3.913738 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397862 4.405516 3.727521 2.718333 37 H 5.621235 6.458019 7.295528 7.673842 7.171089 38 H 7.187352 7.815102 8.372939 8.753587 8.424251 39 H 9.204232 9.662353 9.977003 10.338274 10.159083 40 H 8.325693 8.618154 8.322408 8.283567 8.230978 41 H 5.995489 6.456705 6.291186 6.174300 5.936798 42 H 4.305102 5.236833 5.259050 4.253087 2.952710 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330664 7.342086 9.051069 9.478479 10.911174 33 H 5.010090 6.458034 8.786672 8.608784 9.785545 34 H 2.951542 3.071601 4.320590 4.694548 6.028792 35 H 4.933438 5.378262 6.852947 6.430176 7.136740 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148379 6.474871 6.207072 7.351743 43 H 3.058584 4.074479 6.036184 6.089152 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925678 13.247113 13.642951 12.775554 11.401224 33 H 11.073797 12.194136 12.174539 11.022706 9.774945 34 H 6.933362 8.210260 8.679302 7.984168 6.664319 35 H 8.200457 9.058903 8.984150 8.029310 7.051817 36 H 6.271365 7.330512 7.305552 6.206331 4.917090 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632436 9.740923 9.748208 8.641269 7.375075 43 H 8.490048 9.696183 9.919906 8.982769 7.668561 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069461 5.609515 6.086323 0.000000 35 H 10.102742 8.014902 6.976128 4.187844 0.000000 36 H 8.619637 6.899844 4.881133 3.960580 5.188718 37 H 6.628214 9.737436 9.759319 5.031191 7.670960 38 H 4.579060 11.772567 11.295539 6.808443 8.527279 39 H 2.673688 14.051941 13.176466 8.977338 9.943016 40 H 2.673785 13.254273 11.195597 8.607831 8.223918 41 H 4.593419 10.782261 8.884596 6.286282 6.424044 42 H 11.050818 5.198768 2.576540 4.790045 6.250708 43 H 11.275516 4.796835 3.545786 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634708 2.242911 0.000000 39 H 8.334089 4.693354 2.450718 0.000000 40 H 6.514884 6.336638 4.950989 4.298106 0.000000 41 H 4.098326 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476194 8.882831 10.717915 8.887713 43 H 3.195258 6.906435 8.553848 10.580895 9.396861 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011880 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812795423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000094 -0.000073 0.000047 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3209 3098. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2439 2413. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000041 -0.000000535 2 9 0.000000590 0.000001904 -0.000000488 3 9 0.000001449 -0.000000101 0.000000657 4 8 -0.000000452 0.000000006 -0.000000098 5 1 -0.000000356 0.000000117 -0.000000296 6 7 0.000000886 -0.000000018 0.000000478 7 7 0.000000102 -0.000000120 0.000000090 8 7 0.000000445 -0.000000385 0.000000270 9 7 -0.000000326 -0.000000264 -0.000000009 10 7 -0.000000653 -0.000000577 -0.000000045 11 6 0.000000419 0.000000113 0.000000248 12 6 0.000000815 -0.000000360 0.000000584 13 6 0.000000243 -0.000000693 0.000000363 14 6 0.000000080 -0.000000108 0.000000037 15 6 0.000000475 0.000000213 0.000000089 16 6 0.000000316 0.000000876 -0.000000189 17 6 0.000000813 0.000001418 -0.000000163 18 6 0.000001253 0.000001261 0.000000115 19 6 0.000001466 0.000000785 0.000000444 20 6 0.000001034 0.000000319 0.000000445 21 6 0.000000119 -0.000000275 0.000000205 22 6 -0.000000351 -0.000000103 -0.000000090 23 6 -0.000001232 0.000000051 -0.000000610 24 6 -0.000000621 -0.000000123 -0.000000305 25 6 -0.000000742 -0.000000259 -0.000000266 26 6 -0.000001188 -0.000000161 -0.000000504 27 6 -0.000001171 -0.000000282 -0.000000479 28 6 -0.000000664 -0.000000385 -0.000000170 29 6 -0.000000237 -0.000000556 0.000000079 30 6 -0.000000263 -0.000000420 0.000000056 31 6 -0.000000724 -0.000000650 -0.000000121 32 1 0.000000251 0.000000365 -0.000000033 33 1 0.000001241 -0.000000602 0.000000844 34 1 -0.000000070 0.000000978 -0.000000439 35 1 0.000001526 0.000001561 0.000000113 36 1 0.000000377 -0.000000551 0.000000373 37 1 -0.000001552 0.000000151 -0.000000831 38 1 -0.000001530 -0.000000008 -0.000000748 39 1 -0.000001508 -0.000000189 -0.000000668 40 1 0.000000120 -0.000000688 0.000000344 41 1 0.000000091 -0.000000515 0.000000259 42 1 0.000000588 -0.000000798 0.000000622 43 1 -0.000000107 -0.000000970 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000651 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 0.000000036 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 66 67 79 80 112 DE= 3.09D-11 DEPred=-2.10D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00196 0.00235 0.00346 0.00783 Eigenvalues --- 0.01108 0.01347 0.01535 0.01618 0.01807 Eigenvalues --- 0.01831 0.01902 0.01935 0.02002 0.02073 Eigenvalues --- 0.02122 0.02139 0.02170 0.02191 0.02202 Eigenvalues --- 0.02214 0.02228 0.02234 0.02336 0.02374 Eigenvalues --- 0.02395 0.02506 0.02567 0.02620 0.02790 Eigenvalues --- 0.02997 0.03606 0.03974 0.05240 0.05354 Eigenvalues --- 0.05626 0.05853 0.06471 0.06636 0.07073 Eigenvalues --- 0.07511 0.08135 0.09175 0.10364 0.12071 Eigenvalues --- 0.13011 0.14162 0.15072 0.15834 0.15888 Eigenvalues --- 0.15933 0.15989 0.16006 0.16014 0.16082 Eigenvalues --- 0.16533 0.17609 0.19616 0.19799 0.21245 Eigenvalues --- 0.21945 0.22229 0.22588 0.22856 0.23885 Eigenvalues --- 0.24089 0.24228 0.24391 0.24687 0.24965 Eigenvalues --- 0.25149 0.25749 0.26029 0.26881 0.27866 Eigenvalues --- 0.29181 0.29624 0.30809 0.31099 0.32234 Eigenvalues --- 0.32990 0.33728 0.34450 0.34936 0.35034 Eigenvalues --- 0.35185 0.35344 0.35382 0.35428 0.35469 Eigenvalues --- 0.35483 0.35541 0.35641 0.35738 0.35930 Eigenvalues --- 0.36027 0.36121 0.36727 0.40254 0.42309 Eigenvalues --- 0.42655 0.42806 0.43884 0.45996 0.46521 Eigenvalues --- 0.46688 0.47480 0.48041 0.48749 0.49274 Eigenvalues --- 0.50177 0.50973 0.51873 0.52396 0.53180 Eigenvalues --- 0.54560 0.56095 0.56463 0.59990 0.60425 Eigenvalues --- 0.64820 0.67446 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.97126905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52360 0.47640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 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-0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 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0.02728 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 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-0.00000 0.00001 -0.00000 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D93 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00001 -0.00000 -0.00001 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.342028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274835 7.320915 2 9 0 -1.123060 7.876772 3.772104 3 9 0 3.835497 9.718894 3.966028 4 8 0 3.139517 5.676844 4.877749 5 1 0 3.375754 5.429610 3.957695 6 7 0 5.315264 7.409277 0.968794 7 7 0 4.492607 6.003553 2.517640 8 7 0 4.995973 7.113682 3.109387 9 7 0 2.017742 7.547263 8.472105 10 7 0 -0.450941 9.375544 15.436317 11 6 0 4.704421 6.230985 1.235750 12 6 0 5.476671 7.937748 2.169082 13 6 0 4.934623 7.259129 4.554452 14 6 0 3.531353 6.986399 5.059810 15 6 0 2.381314 8.044123 4.921551 16 6 0 1.045416 7.519558 4.568105 17 6 0 0.091967 8.346674 4.105570 18 6 0 0.284450 9.777053 4.191855 19 6 0 1.559812 10.217612 4.181917 20 6 0 2.589985 9.395357 4.385752 21 6 0 3.041195 7.614142 6.291959 22 6 0 2.292249 6.927070 7.364077 23 6 0 1.092789 5.481149 8.897046 24 6 0 1.334491 6.743303 9.357975 25 6 0 0.942933 7.293602 10.668792 26 6 0 0.244944 6.523199 11.605681 27 6 0 -0.115668 7.053192 12.831485 28 6 0 0.219796 8.374863 13.142183 29 6 0 0.916728 9.154808 12.215403 30 6 0 1.272205 8.614021 10.991724 31 6 0 -0.151412 8.928556 14.411432 32 1 0 4.408214 5.522850 0.475166 33 1 0 5.924572 8.892987 2.399447 34 1 0 0.838231 6.466224 4.697958 35 1 0 -0.579199 10.397450 4.425216 36 1 0 3.648567 8.419277 6.691396 37 1 0 0.584100 4.666019 9.389179 38 1 0 -0.023048 5.497343 11.381895 39 1 0 -0.656180 6.448264 13.550054 40 1 0 1.176549 10.179067 12.456472 41 1 0 1.812003 9.211795 10.268453 42 1 0 5.280233 8.255166 4.811203 43 1 0 5.595956 6.520739 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201641 0.000000 5 H 3.744693 5.124683 4.313860 0.981547 0.000000 6 N 7.596950 7.037693 4.062936 4.797409 4.076065 7 N 5.585627 6.051310 4.041458 2.740020 1.910635 8 N 5.634113 6.201941 2.977863 2.939055 2.486129 9 N 2.562875 5.662439 5.322118 4.204312 5.168032 10 N 9.352004 11.779300 12.249856 11.749686 12.726852 11 C 6.837592 6.565153 4.513862 4.002518 3.133135 12 C 6.900885 6.791896 3.015783 4.232122 3.728772 13 C 4.671130 6.139143 2.757674 2.414654 2.476556 14 C 3.356180 4.910653 2.958951 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958649 16 C 3.618589 2.337415 3.603349 2.806552 3.189194 17 C 4.741176 1.344730 3.989546 4.124538 4.394814 18 C 5.671781 2.401738 3.558695 5.043170 5.339593 19 C 5.857946 3.584032 2.339673 4.857800 5.125708 20 C 5.130547 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874388 3.235869 2.400579 3.214483 22 C 1.743768 5.046637 4.660754 2.909081 3.875540 23 C 1.714927 6.075691 7.056618 4.514658 5.441670 24 C 2.543135 6.206953 6.646974 4.946501 5.920775 25 C 3.989144 7.223068 7.692594 6.401176 7.377798 26 C 4.705533 8.066506 9.026009 7.372919 8.336042 27 C 6.079395 9.152350 10.065486 8.703590 9.673169 28 C 6.767377 9.478910 9.953971 9.170874 10.148370 29 C 6.299369 8.779716 8.768671 8.418919 9.386888 30 C 4.984022 7.642234 7.559868 7.035236 8.002685 31 C 8.196883 10.735252 11.208324 10.596931 11.574288 32 H 7.352853 6.856074 5.488252 4.584327 3.633549 33 H 7.406265 7.251621 2.738710 4.923626 4.573794 34 H 3.017613 2.587183 4.483212 2.439541 2.839292 35 H 6.323622 2.660105 4.490082 6.026421 6.367077 36 H 3.733663 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691402 8.094053 5.282511 6.154464 38 H 4.431330 8.048641 9.365091 7.234497 8.165488 39 H 6.775211 9.892771 11.078165 9.497961 10.455023 40 H 7.123122 9.273996 8.908950 9.031073 9.981135 41 H 4.918674 7.252546 6.638692 6.581630 7.521696 42 H 5.266865 6.498083 2.223529 3.351841 3.512731 43 H 4.665764 6.966124 3.798175 2.600938 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630509 6.149521 0.000000 10 N 15.697915 14.237317 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200331 14.602170 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483033 2.890091 2.442431 3.774830 11.368314 15 C 4.963404 3.794769 3.314529 3.603538 10.970627 16 C 5.585589 4.287867 4.230780 4.023357 11.126625 17 C 6.164488 5.232339 5.153827 4.838832 11.390309 18 C 6.426786 5.894988 5.519396 5.128041 11.275634 19 C 5.684569 5.397166 4.753094 5.074069 11.463582 20 C 4.800756 4.314411 3.553016 4.521194 11.461353 21 C 5.792189 4.352710 3.768340 2.409349 9.945694 22 C 7.090190 5.402075 5.044536 1.299122 8.870241 23 C 9.187173 7.247654 7.169171 2.303245 7.766047 24 C 9.309589 7.570410 7.251792 1.377661 6.860226 25 C 10.640518 8.983634 8.579284 2.458656 5.385783 26 C 11.816795 10.045156 9.752332 3.743103 4.826375 27 C 13.051638 11.345190 10.984158 4.878498 3.505835 28 C 13.232065 11.694483 11.182998 5.072195 2.591197 29 C 12.201649 10.805736 10.184595 4.220037 3.506213 30 C 10.874597 9.433750 8.845830 2.835891 4.827376 31 C 14.591000 13.099040 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195391 33 H 2.149284 3.226969 2.128905 7.345167 14.520331 34 H 5.902528 4.280457 4.497731 4.099277 11.199931 35 H 7.457930 6.976274 6.602809 5.589721 11.059163 36 H 6.045342 4.895750 4.043622 2.567279 9.705362 37 H 10.040531 8.017697 8.055525 3.346330 7.734263 38 H 11.856886 9.961044 9.810072 4.102910 5.626888 39 H 13.959577 12.182854 11.891054 5.843220 3.488421 40 H 12.520681 11.278809 10.552374 4.848626 3.489105 41 H 10.099781 8.806450 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151365 2.778096 2.083263 5.080776 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611875 1.516224 0.000000 15 C 4.719048 4.143505 2.696361 1.568594 0.000000 16 C 5.114032 5.056305 3.897941 2.589579 1.478078 17 C 5.829815 5.736920 4.983530 3.819726 2.449178 18 C 6.391345 5.868033 5.300521 4.368464 2.816441 19 C 5.870405 4.958938 4.503416 3.885667 2.438438 20 C 4.940303 3.920613 3.176359 2.672753 1.468488 21 C 5.499517 4.799415 2.594232 1.467143 1.580615 22 C 6.622650 6.176568 3.871227 2.616972 2.687317 23 C 8.503034 8.397547 6.064571 4.789232 4.902417 24 C 8.808486 8.382395 6.025020 4.833169 4.740236 25 C 10.210789 9.654779 7.302050 6.185060 5.971850 26 C 11.291934 10.882156 8.500266 7.339173 7.180173 27 C 12.584528 12.072429 9.698306 8.585112 8.353677 28 C 12.902372 12.175169 9.860202 8.844150 8.506488 29 C 11.976984 11.099680 8.855917 7.920908 7.521896 30 C 10.613104 9.796626 7.529111 6.552900 6.196927 31 C 14.298761 13.510446 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464566 4.891812 5.498680 33 H 3.151066 1.079891 2.879851 4.054641 4.431282 34 H 5.195156 5.484134 4.174892 2.766663 2.218302 35 H 7.446393 6.914755 6.345707 5.379091 3.814333 36 H 5.972229 4.901547 2.750712 2.174615 2.208851 37 H 9.268471 9.315109 7.001847 5.728341 5.882284 38 H 11.217461 11.003563 8.619534 7.404040 7.348679 39 H 13.432249 13.013721 10.622403 9.482049 9.285699 40 H 12.407168 11.372992 9.224483 8.393380 7.923666 41 H 9.941882 8.980690 6.798049 5.919334 5.502448 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893031 3.180723 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085127 3.663990 2.647630 22 C 3.118188 4.180238 4.713454 4.635760 3.879627 23 C 4.785089 5.671959 6.422384 6.699599 6.157466 24 C 4.860966 5.630491 6.082353 6.238042 5.773444 25 C 6.105729 6.701416 6.967914 7.142122 6.826913 26 C 7.152689 7.720112 8.096539 8.395822 8.116396 27 C 8.357575 8.823707 9.067674 9.361400 9.172606 28 C 8.656096 9.037561 9.059729 9.245416 9.128762 29 C 7.821238 8.191624 8.072440 8.128961 8.010062 30 C 6.520135 6.991677 6.968968 7.001977 6.781290 31 C 10.015425 10.325144 10.263998 10.451455 10.404202 32 H 5.661043 6.307441 6.994102 6.625270 5.796115 33 H 5.513216 6.101525 5.983751 4.897240 3.913727 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405513 3.727518 2.718332 37 H 5.621232 6.458013 7.295521 7.673837 7.171087 38 H 7.187399 7.815166 8.373001 8.753631 8.424278 39 H 9.204266 9.662399 9.977049 10.338307 10.159103 40 H 8.325654 8.618094 8.322340 8.283515 8.230949 41 H 5.995439 6.456631 6.291103 6.174235 5.936761 42 H 4.305101 5.236832 5.259048 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330666 7.342087 9.051069 9.478480 10.911176 33 H 5.010086 6.458030 8.786669 8.608781 9.785542 34 H 2.951543 3.071602 4.320591 4.694551 6.028795 35 H 4.933436 5.378258 6.852943 6.430173 7.136736 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207072 7.351743 43 H 3.058583 4.074479 6.036185 6.089151 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925682 13.247116 13.642953 12.775554 11.401223 33 H 11.073790 12.194129 12.174535 11.022707 9.774946 34 H 6.933388 8.210281 8.679303 7.984149 6.664297 35 H 8.200495 9.058934 8.984140 8.029258 7.051762 36 H 6.271360 7.330508 7.305552 6.206336 4.917097 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740915 9.748209 8.641280 7.375087 43 H 8.490029 9.696167 9.919905 8.982785 7.668579 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069461 5.609520 6.086313 0.000000 35 H 10.102730 8.014919 6.976116 4.187844 0.000000 36 H 8.619637 6.899846 4.881130 3.960581 5.188714 37 H 6.628214 9.737435 9.759317 5.031190 7.670951 38 H 4.579060 11.772573 11.295528 6.808490 8.527352 39 H 2.673688 14.051946 13.176457 8.977371 9.943072 40 H 2.673785 13.254272 11.195601 8.607799 8.223832 41 H 4.593419 10.782259 8.884600 6.286239 6.423944 42 H 11.050820 5.198768 2.576540 4.790044 6.250706 43 H 11.275516 4.796833 3.545791 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514893 6.336638 4.950988 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882813 10.717902 8.887730 43 H 3.195256 6.906438 8.553813 10.580869 9.396888 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011916 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813146861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000050 0.000037 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2549 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1149 255. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000079 -0.000000518 2 9 0.000000607 0.000001908 -0.000000477 3 9 0.000001305 -0.000000091 0.000000681 4 8 -0.000000439 0.000000015 -0.000000222 5 1 -0.000000370 0.000000094 -0.000000224 6 7 0.000000880 -0.000000065 0.000000461 7 7 0.000000128 -0.000000068 0.000000053 8 7 0.000000417 -0.000000372 0.000000362 9 7 -0.000000273 -0.000000263 -0.000000046 10 7 -0.000000663 -0.000000644 -0.000000092 11 6 0.000000380 0.000000071 0.000000173 12 6 0.000000881 -0.000000373 0.000000613 13 6 0.000000252 -0.000000630 0.000000376 14 6 0.000000056 -0.000000184 0.000000098 15 6 0.000000491 0.000000304 0.000000132 16 6 0.000000353 0.000000907 -0.000000200 17 6 0.000000766 0.000001346 -0.000000183 18 6 0.000001286 0.000001282 0.000000130 19 6 0.000001508 0.000000763 0.000000404 20 6 0.000001127 0.000000332 0.000000422 21 6 0.000000109 -0.000000223 0.000000159 22 6 -0.000000324 -0.000000115 -0.000000100 23 6 -0.000001144 0.000000026 -0.000000581 24 6 -0.000000735 -0.000000133 -0.000000305 25 6 -0.000000732 -0.000000251 -0.000000253 26 6 -0.000001160 -0.000000163 -0.000000521 27 6 -0.000001167 -0.000000275 -0.000000471 28 6 -0.000000695 -0.000000457 -0.000000170 29 6 -0.000000230 -0.000000526 0.000000086 30 6 -0.000000269 -0.000000451 0.000000045 31 6 -0.000000700 -0.000000523 -0.000000062 32 1 0.000000235 0.000000369 -0.000000042 33 1 0.000001234 -0.000000597 0.000000861 34 1 -0.000000085 0.000000953 -0.000000435 35 1 0.000001506 0.000001571 0.000000113 36 1 0.000000363 -0.000000543 0.000000399 37 1 -0.000001553 0.000000139 -0.000000823 38 1 -0.000001560 -0.000000006 -0.000000764 39 1 -0.000001534 -0.000000178 -0.000000681 40 1 0.000000137 -0.000000694 0.000000353 41 1 0.000000109 -0.000000518 0.000000265 42 1 0.000000598 -0.000000823 0.000000634 43 1 -0.000000113 -0.000000987 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000014 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 66 67 79 80 113 DE= -4.41D-11 DEPred=-1.34D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00195 0.00219 0.00350 0.00755 Eigenvalues --- 0.01105 0.01332 0.01541 0.01622 0.01752 Eigenvalues --- 0.01835 0.01887 0.01939 0.01986 0.02074 Eigenvalues --- 0.02121 0.02130 0.02170 0.02191 0.02203 Eigenvalues --- 0.02210 0.02226 0.02234 0.02339 0.02371 Eigenvalues --- 0.02398 0.02493 0.02559 0.02612 0.02721 Eigenvalues --- 0.02992 0.03565 0.03923 0.05276 0.05330 Eigenvalues --- 0.05623 0.05856 0.06462 0.06630 0.07033 Eigenvalues --- 0.07484 0.08231 0.09172 0.10357 0.12055 Eigenvalues --- 0.13004 0.14104 0.14997 0.15836 0.15892 Eigenvalues --- 0.15932 0.15985 0.16005 0.16015 0.16083 Eigenvalues --- 0.16541 0.17656 0.19614 0.19799 0.21250 Eigenvalues --- 0.21930 0.22271 0.22620 0.22855 0.23870 Eigenvalues --- 0.24072 0.24218 0.24384 0.24645 0.24966 Eigenvalues --- 0.25146 0.25764 0.25986 0.26899 0.27883 Eigenvalues --- 0.29126 0.29577 0.30734 0.31135 0.32249 Eigenvalues --- 0.32974 0.33752 0.34450 0.34953 0.35036 Eigenvalues --- 0.35210 0.35353 0.35375 0.35426 0.35470 Eigenvalues --- 0.35481 0.35540 0.35641 0.35734 0.35912 Eigenvalues --- 0.36028 0.36121 0.36776 0.40282 0.42407 Eigenvalues --- 0.42633 0.42805 0.44218 0.45997 0.46515 Eigenvalues --- 0.46680 0.47432 0.48016 0.48630 0.49205 Eigenvalues --- 0.50207 0.50966 0.51854 0.52607 0.53205 Eigenvalues --- 0.54590 0.56077 0.56453 0.59962 0.60429 Eigenvalues --- 0.64829 0.67696 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.70493767D-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: 0.64158 0.35842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 1.97120 A22 2.00468 0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 -0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 -0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06116 A39 2.17162 -0.00000 -0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 -0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 -0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 -0.00000 0.00000 0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 -0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 0.00000 0.00000 -0.00000 0.00000 2.14609 A47 1.92954 -0.00000 0.00000 -0.00000 0.00000 1.92954 A48 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 -0.00000 0.00000 0.00000 2.19483 A51 2.09910 0.00000 0.00000 -0.00000 0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 -0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 -0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A77 3.14183 0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D4 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D5 -0.81330 0.00000 -0.00000 0.00001 0.00000 -0.81330 D6 1.73279 -0.00000 -0.00000 0.00001 0.00001 1.73280 D7 2.95373 0.00000 -0.00000 0.00001 0.00001 2.95374 D8 -0.00818 0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 -3.12942 -0.00000 -0.00000 0.00000 0.00000 -3.12942 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3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 0.00000 -0.00000 -0.00000 3.02496 D77 1.25000 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 0.00000 0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D85 3.13881 -0.00000 -0.00002 -0.00000 -0.00002 3.13879 D86 -0.00279 -0.00000 -0.00002 -0.00000 -0.00002 -0.00281 D87 -0.00363 -0.00000 -0.00002 -0.00000 -0.00002 -0.00365 D88 3.13795 -0.00000 -0.00002 -0.00000 -0.00002 3.13793 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.852903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736388 5.274836 7.320914 2 9 0 -1.123064 7.876761 3.772103 3 9 0 3.835488 9.718897 3.966023 4 8 0 3.139521 5.676846 4.877750 5 1 0 3.375764 5.429610 3.957698 6 7 0 5.315262 7.409277 0.968794 7 7 0 4.492623 6.003547 2.517645 8 7 0 4.995976 7.113685 3.109388 9 7 0 2.017739 7.547265 8.472104 10 7 0 -0.450930 9.375540 15.436322 11 6 0 4.704434 6.230977 1.235755 12 6 0 5.476664 7.937754 2.169081 13 6 0 4.934622 7.259136 4.554452 14 6 0 3.531353 6.986402 5.059810 15 6 0 2.381311 8.044123 4.921548 16 6 0 1.045414 7.519554 4.568103 17 6 0 0.091962 8.346667 4.105569 18 6 0 0.284441 9.777046 4.191854 19 6 0 1.559802 10.217609 4.181915 20 6 0 2.589977 9.395357 4.385748 21 6 0 3.041192 7.614145 6.291958 22 6 0 2.292248 6.927073 7.364076 23 6 0 1.092790 5.481151 8.897045 24 6 0 1.334490 6.743305 9.357974 25 6 0 0.942932 7.293604 10.668791 26 6 0 0.244921 6.523208 11.605670 27 6 0 -0.115688 7.053200 12.831476 28 6 0 0.219800 8.374862 13.142185 29 6 0 0.916754 9.154800 12.215415 30 6 0 1.272228 8.614014 10.991734 31 6 0 -0.151404 8.928553 14.411435 32 1 0 4.408237 5.522836 0.475173 33 1 0 5.924553 8.892999 2.399441 34 1 0 0.838233 6.466218 4.697956 35 1 0 -0.579210 10.397441 4.425215 36 1 0 3.648562 8.419282 6.691394 37 1 0 0.584104 4.666019 9.389179 38 1 0 -0.023091 5.497360 11.381875 39 1 0 -0.656217 6.448278 13.550037 40 1 0 1.176594 10.179052 12.456492 41 1 0 1.812042 9.211782 10.268471 42 1 0 5.280228 8.255176 4.811201 43 1 0 5.595958 6.520751 5.014232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037693 4.062938 4.797406 4.076062 7 N 5.585628 6.051324 4.041466 2.740021 1.910636 8 N 5.634113 6.201945 2.977866 2.939054 2.486127 9 N 2.562875 5.662439 5.322119 4.204312 5.168032 10 N 9.352004 11.779308 12.249858 11.749685 12.726852 11 C 6.837592 6.565165 4.513869 4.002517 3.133134 12 C 6.900882 6.791892 3.015780 4.232119 3.728769 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618587 2.337415 3.603349 2.806552 3.189199 17 C 4.741174 1.344730 3.989546 4.124539 4.394820 18 C 5.671778 2.401738 3.558695 5.043171 5.339598 19 C 5.857943 3.584032 2.339673 4.857800 5.125712 20 C 5.130546 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075688 7.056618 4.514658 5.441671 24 C 2.543135 6.206951 6.646975 4.946502 5.920775 25 C 3.989144 7.223068 7.692595 6.401176 7.377799 26 C 4.705533 8.066490 9.026007 7.372919 8.336043 27 C 6.079395 9.152338 10.065485 8.703590 9.673170 28 C 6.767377 9.478914 9.953973 9.170874 10.148370 29 C 6.299369 8.779735 8.768676 8.418918 9.386888 30 C 4.984021 7.642253 7.559873 7.035235 8.002685 31 C 8.196883 10.735258 11.208326 10.596930 11.574288 32 H 7.352854 6.856092 5.488261 4.584326 3.633548 33 H 7.406262 7.251609 2.738700 4.923622 4.573790 34 H 3.017612 2.587183 4.483211 2.439541 2.839296 35 H 6.323618 2.660105 4.490082 6.026422 6.367082 36 H 3.733664 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691400 8.094053 5.282511 6.154464 38 H 4.431330 8.048609 9.365087 7.234498 8.165489 39 H 6.775212 9.892750 11.078162 9.497962 10.455024 40 H 7.123121 9.274027 8.908957 9.031072 9.981135 41 H 4.918674 7.252580 6.638700 6.581629 7.521696 42 H 5.266866 6.498082 2.223529 3.351841 3.512731 43 H 4.665765 6.966125 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237319 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324708 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963403 3.794777 3.314531 3.603539 10.970630 16 C 5.585588 4.287878 4.230782 4.023357 11.126630 17 C 6.164489 5.232354 5.153831 4.838831 11.390315 18 C 6.426788 5.895003 5.519401 5.128039 11.275639 19 C 5.684572 5.397179 4.753098 5.074067 11.463586 20 C 4.800757 4.314422 3.553020 4.521194 11.461356 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640517 8.983636 8.579284 2.458656 5.385783 26 C 11.816794 10.045159 9.752333 3.743103 4.826375 27 C 13.051637 11.345193 10.984159 4.878497 3.505835 28 C 13.232065 11.694485 11.182997 5.072195 2.591197 29 C 12.201648 10.805738 10.184593 4.220037 3.506212 30 C 10.874597 9.433751 8.845828 2.835891 4.827376 31 C 14.590999 13.099041 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195395 33 H 2.149284 3.226969 2.128905 7.345163 14.520326 34 H 5.902525 4.280466 4.497732 4.099279 11.199937 35 H 7.457934 6.976289 6.602814 5.589718 11.059169 36 H 6.045342 4.895753 4.043622 2.567279 9.705360 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961047 9.810075 4.102910 5.626888 39 H 13.959576 12.182857 11.891056 5.843220 3.488421 40 H 12.520681 11.278810 10.552370 4.848626 3.489104 41 H 10.099780 8.806451 8.111221 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124132 43 H 4.151366 2.778092 2.083262 5.080773 12.382836 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568594 0.000000 16 C 5.114039 5.056300 3.897941 2.589579 1.478079 17 C 5.829826 5.736916 4.983531 3.819726 2.449178 18 C 6.391358 5.868030 5.300522 4.368464 2.816441 19 C 5.870417 4.958936 4.503416 3.885667 2.438438 20 C 4.940312 3.920610 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025019 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882155 8.500268 7.339174 7.180169 27 C 12.584529 12.072427 9.698307 8.585113 8.353675 28 C 12.902374 12.175167 9.860200 8.844150 8.506490 29 C 11.976986 11.099676 8.855911 7.920907 7.521903 30 C 10.613106 9.796623 7.529105 6.552899 6.196934 31 C 14.298763 13.510443 11.216716 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195160 5.484129 4.174892 2.766663 2.218302 35 H 7.446406 6.914753 6.345708 5.379091 3.814333 36 H 5.972231 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728341 5.882284 38 H 11.217461 11.003563 8.619540 7.404041 7.348671 39 H 13.432250 13.013721 10.622406 9.482050 9.285694 40 H 12.407171 11.372988 9.224474 8.393379 7.923676 41 H 9.941885 8.980686 6.798039 5.919332 5.502460 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785088 5.671956 6.422381 6.699596 6.157465 24 C 4.860966 5.630489 6.082351 6.238040 5.773444 25 C 6.105730 6.701416 6.967913 7.142121 6.826913 26 C 7.152681 7.720098 8.096524 8.395812 8.116391 27 C 8.357569 8.823697 9.067663 9.361392 9.172602 28 C 8.656100 9.037564 9.059731 9.245418 9.128764 29 C 7.821250 8.191640 8.072456 8.128973 8.010070 30 C 6.520147 6.991693 6.968984 7.001989 6.781298 31 C 10.015430 10.325149 10.264003 10.451458 10.404205 32 H 5.661055 6.307458 6.994120 6.625286 5.796127 33 H 5.513206 6.101513 5.983739 4.897229 3.913716 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718332 37 H 5.621232 6.458012 7.295519 7.673835 7.171087 38 H 7.187381 7.815140 8.372974 8.753612 8.424268 39 H 9.204255 9.662382 9.977030 10.338293 10.159096 40 H 8.325672 8.618119 8.322367 8.283536 8.230962 41 H 5.995460 6.456660 6.291134 6.174259 5.936776 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342090 9.051070 9.478482 10.911178 33 H 5.010082 6.458026 8.786666 8.608777 9.785538 34 H 2.951543 3.071603 4.320591 4.694552 6.028797 35 H 4.933434 5.378255 6.852938 6.430169 7.136733 36 H 1.084755 2.125742 4.475431 3.908258 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207072 7.351742 43 H 3.058582 4.074477 6.036185 6.089149 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642956 12.775559 11.401228 33 H 11.073788 12.194126 12.174531 11.022700 9.774940 34 H 6.933381 8.210277 8.679307 7.984161 6.664309 35 H 8.200476 9.058919 8.984142 8.029276 7.051780 36 H 6.271361 7.330509 7.305551 6.206333 4.917093 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740917 9.748207 8.641274 7.375081 43 H 8.490033 9.696169 9.919900 8.982772 7.668567 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069466 5.609527 6.086303 0.000000 35 H 10.102734 8.014938 6.976104 4.187844 0.000000 36 H 8.619636 6.899849 4.881127 3.960581 5.188712 37 H 6.628214 9.737435 9.759313 5.031190 7.670948 38 H 4.579060 11.772572 11.295527 6.808475 8.527319 39 H 2.673688 14.051947 13.176455 8.977362 9.943047 40 H 2.673785 13.254278 11.195593 8.607816 8.223865 41 H 4.593419 10.782265 8.884592 6.286259 6.423979 42 H 11.050817 5.198768 2.576540 4.790043 6.250704 43 H 11.275509 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334084 4.693355 2.450718 0.000000 40 H 6.514888 6.336638 4.950988 4.298106 0.000000 41 H 4.098333 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882820 10.717906 8.887721 43 H 3.195254 6.906438 8.553825 10.580875 9.396871 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.011896 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203057 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811273996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000010 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2719 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2465 2408. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000088 -0.000000523 2 9 0.000000622 0.000001913 -0.000000470 3 9 0.000001290 -0.000000095 0.000000691 4 8 -0.000000410 0.000000005 -0.000000266 5 1 -0.000000376 0.000000131 -0.000000167 6 7 0.000000905 -0.000000064 0.000000516 7 7 0.000000042 -0.000000086 0.000000060 8 7 0.000000402 -0.000000383 0.000000341 9 7 -0.000000236 -0.000000236 -0.000000021 10 7 -0.000000731 -0.000000560 0.000000097 11 6 0.000000382 0.000000110 0.000000144 12 6 0.000000956 -0.000000376 0.000000555 13 6 0.000000276 -0.000000620 0.000000403 14 6 0.000000047 -0.000000228 0.000000099 15 6 0.000000500 0.000000377 0.000000116 16 6 0.000000405 0.000000893 -0.000000197 17 6 0.000000721 0.000001297 -0.000000199 18 6 0.000001332 0.000001327 0.000000134 19 6 0.000001590 0.000000674 0.000000428 20 6 0.000001040 0.000000368 0.000000396 21 6 0.000000083 -0.000000209 0.000000136 22 6 -0.000000350 -0.000000151 -0.000000093 23 6 -0.000001151 0.000000013 -0.000000583 24 6 -0.000000725 -0.000000153 -0.000000324 25 6 -0.000000708 -0.000000257 -0.000000254 26 6 -0.000001192 -0.000000185 -0.000000472 27 6 -0.000001125 -0.000000163 -0.000000425 28 6 -0.000000727 -0.000000416 -0.000000079 29 6 -0.000000317 -0.000000588 0.000000173 30 6 -0.000000256 -0.000000395 0.000000072 31 6 -0.000000574 -0.000000692 -0.000000461 32 1 0.000000211 0.000000370 -0.000000037 33 1 0.000001232 -0.000000620 0.000000863 34 1 -0.000000098 0.000000950 -0.000000431 35 1 0.000001476 0.000001577 0.000000108 36 1 0.000000366 -0.000000540 0.000000413 37 1 -0.000001557 0.000000145 -0.000000823 38 1 -0.000001524 -0.000000027 -0.000000761 39 1 -0.000001488 -0.000000194 -0.000000689 40 1 0.000000100 -0.000000693 0.000000314 41 1 0.000000071 -0.000000509 0.000000238 42 1 0.000000611 -0.000000809 0.000000639 43 1 -0.000000130 -0.000000987 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000651 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 0.000000041 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 67 79 80 114 DE= 5.46D-12 DEPred=-3.85D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00184 0.00220 0.00312 0.00770 Eigenvalues --- 0.01142 0.01252 0.01527 0.01618 0.01789 Eigenvalues --- 0.01833 0.01891 0.01942 0.02021 0.02072 Eigenvalues --- 0.02122 0.02133 0.02170 0.02178 0.02202 Eigenvalues --- 0.02212 0.02224 0.02234 0.02354 0.02371 Eigenvalues --- 0.02402 0.02494 0.02561 0.02611 0.02834 Eigenvalues --- 0.02987 0.03557 0.03874 0.05102 0.05319 Eigenvalues --- 0.05615 0.05806 0.06457 0.06622 0.07004 Eigenvalues --- 0.07481 0.07944 0.09164 0.10344 0.11864 Eigenvalues --- 0.13014 0.14143 0.14847 0.15832 0.15886 Eigenvalues --- 0.15930 0.15978 0.16004 0.16016 0.16075 Eigenvalues --- 0.16468 0.17645 0.19519 0.19814 0.21220 Eigenvalues --- 0.21927 0.22261 0.22584 0.22858 0.23861 Eigenvalues --- 0.24057 0.24164 0.24366 0.24768 0.24971 Eigenvalues --- 0.25147 0.25649 0.26013 0.26688 0.27851 Eigenvalues --- 0.29055 0.29673 0.30936 0.31124 0.32363 Eigenvalues --- 0.33000 0.33648 0.34419 0.34949 0.35016 Eigenvalues --- 0.35174 0.35276 0.35381 0.35432 0.35469 Eigenvalues --- 0.35482 0.35540 0.35637 0.35705 0.35917 Eigenvalues --- 0.36029 0.36107 0.36557 0.40301 0.41828 Eigenvalues --- 0.42520 0.42752 0.44178 0.45989 0.46514 Eigenvalues --- 0.46708 0.47395 0.48104 0.48709 0.49081 Eigenvalues --- 0.50326 0.50950 0.51994 0.52604 0.53225 Eigenvalues --- 0.54554 0.56064 0.56470 0.59972 0.60150 Eigenvalues --- 0.64803 0.66725 1.24747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.98677537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16059 0.83941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00000 0.00000 -0.08939 D76 3.02496 0.00000 0.00000 0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13879 0.00000 0.00002 0.00000 0.00002 3.13881 D86 -0.00281 0.00000 0.00002 -0.00000 0.00002 -0.00280 D87 -0.00365 0.00000 0.00002 -0.00000 0.00002 -0.00363 D88 3.13793 0.00000 0.00002 -0.00000 0.00002 3.13795 D89 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000013 0.000004 NO Predicted change in Energy=-1.325059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736389 5.274835 7.320914 2 9 0 -1.123062 7.876775 3.772110 3 9 0 3.835496 9.718895 3.966026 4 8 0 3.139516 5.676845 4.877748 5 1 0 3.375758 5.429609 3.957695 6 7 0 5.315260 7.409275 0.968792 7 7 0 4.492617 6.003545 2.517642 8 7 0 4.995974 7.113681 3.109386 9 7 0 2.017741 7.547264 8.472104 10 7 0 -0.450940 9.375542 15.436317 11 6 0 4.704428 6.230977 1.235752 12 6 0 5.476664 7.937749 2.169080 13 6 0 4.934623 7.259130 4.554451 14 6 0 3.531353 6.986400 5.059809 15 6 0 2.381314 8.044124 4.921550 16 6 0 1.045415 7.519560 4.568106 17 6 0 0.091965 8.346677 4.105574 18 6 0 0.284449 9.777056 4.191861 19 6 0 1.559812 10.217614 4.181921 20 6 0 2.589984 9.395358 4.385752 21 6 0 3.041195 7.614143 6.291958 22 6 0 2.292249 6.927071 7.364076 23 6 0 1.092791 5.481149 8.897045 24 6 0 1.334491 6.743303 9.357974 25 6 0 0.942932 7.293603 10.668790 26 6 0 0.244940 6.523200 11.605678 27 6 0 -0.115671 7.053192 12.831483 28 6 0 0.219795 8.374862 13.142182 29 6 0 0.916730 9.154807 12.215404 30 6 0 1.272207 8.614020 10.991724 31 6 0 -0.151412 8.928555 14.411431 32 1 0 4.408228 5.522837 0.475169 33 1 0 5.924556 8.892993 2.399441 34 1 0 0.838231 6.466225 4.697958 35 1 0 -0.579199 10.397452 4.425224 36 1 0 3.648568 8.419277 6.691396 37 1 0 0.584103 4.666018 9.389178 38 1 0 -0.023054 5.497345 11.381891 39 1 0 -0.656186 6.448265 13.550050 40 1 0 1.176554 10.179065 12.456473 41 1 0 1.812007 9.211793 10.268454 42 1 0 5.280232 8.255168 4.811201 43 1 0 5.595956 6.520741 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124690 4.313862 0.981547 0.000000 6 N 7.596947 7.037694 4.062937 4.797406 4.076062 7 N 5.585628 6.051325 4.041466 2.740021 1.910636 8 N 5.634112 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662435 5.322119 4.204312 5.168032 10 N 9.352004 11.779295 12.249857 11.749686 12.726852 11 C 6.837592 6.565166 4.513869 4.002517 3.133134 12 C 6.900882 6.791893 3.015780 4.232119 3.728769 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806552 3.189199 17 C 4.741177 1.344730 3.989546 4.124539 4.394820 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125712 20 C 5.130547 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660755 2.909081 3.875541 23 C 1.714927 6.075689 7.056619 4.514657 5.441670 24 C 2.543135 6.206949 6.646975 4.946501 5.920775 25 C 3.989144 7.223062 7.692595 6.401176 7.377799 26 C 4.705533 8.066498 9.026009 7.372919 8.336043 27 C 6.079395 9.152342 10.065486 8.703590 9.673170 28 C 6.767377 9.478904 9.953972 9.170874 10.148370 29 C 6.299369 8.779712 8.768673 8.418919 9.386888 30 C 4.984022 7.642230 7.559870 7.035236 8.002685 31 C 8.196883 10.735246 11.208326 10.596931 11.574288 32 H 7.352854 6.856093 5.488261 4.584327 3.633548 33 H 7.406261 7.251610 2.738699 4.923622 4.573790 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323621 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691400 8.094054 5.282510 6.154464 38 H 4.431330 8.048632 9.365092 7.234497 8.165488 39 H 6.775211 9.892762 11.078165 9.497961 10.455023 40 H 7.123121 9.273993 8.908952 9.031073 9.981136 41 H 4.918674 7.252545 6.638694 6.581630 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512731 43 H 4.665762 6.966125 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963403 3.794777 3.314530 3.603538 10.970627 16 C 5.585588 4.287879 4.230782 4.023354 11.126624 17 C 6.164490 5.232354 5.153831 4.838828 11.390305 18 C 6.426789 5.895003 5.519401 5.128036 11.275629 19 C 5.684572 5.397179 4.753098 5.074065 11.463579 20 C 4.800757 4.314422 3.553020 4.521193 11.461352 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345192 10.984159 4.878498 3.505834 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805739 10.184596 4.220038 3.506213 30 C 10.874597 9.433753 8.845830 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902526 4.280466 4.497732 4.099276 11.199930 35 H 7.457934 6.976289 6.602814 5.589714 11.059155 36 H 6.045342 4.895753 4.043622 2.567280 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856884 9.961046 9.810073 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488420 40 H 12.520681 11.278812 10.552374 4.848626 3.489105 41 H 10.099781 8.806453 8.111226 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124136 43 H 4.151366 2.778092 2.083262 5.080775 12.382842 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568593 0.000000 16 C 5.114040 5.056300 3.897941 2.589579 1.478078 17 C 5.829827 5.736917 4.983531 3.819726 2.449178 18 C 6.391359 5.868031 5.300522 4.368464 2.816441 19 C 5.870417 4.958936 4.503416 3.885667 2.438437 20 C 4.940312 3.920610 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654778 7.302050 6.185060 5.971850 26 C 11.291935 10.882154 8.500266 7.339173 7.180172 27 C 12.584529 12.072427 9.698306 8.585112 8.353676 28 C 12.902374 12.175168 9.860202 8.844150 8.506488 29 C 11.976986 11.099678 8.855916 7.920908 7.521896 30 C 10.613106 9.796625 7.529111 6.552900 6.196928 31 C 14.298763 13.510444 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054637 4.431272 34 H 5.195160 5.484129 4.174892 2.766663 2.218302 35 H 7.446407 6.914753 6.345708 5.379091 3.814333 36 H 5.972231 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315106 7.001846 5.728341 5.882285 38 H 11.217461 11.003561 8.619535 7.404040 7.348678 39 H 13.432250 13.013720 10.622403 9.482049 9.285698 40 H 12.407171 11.372991 9.224482 8.393380 7.923666 41 H 9.941885 8.980689 6.798048 5.919334 5.502449 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663990 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422382 6.699598 6.157466 24 C 4.860965 5.630487 6.082349 6.238039 5.773444 25 C 6.105727 6.701412 6.967909 7.142119 6.826912 26 C 7.152686 7.720106 8.096532 8.395818 8.116394 27 C 8.357572 8.823701 9.067667 9.361396 9.172605 28 C 8.656094 9.037556 9.059723 9.245413 9.128761 29 C 7.821238 8.191621 8.072436 8.128958 8.010062 30 C 6.520134 6.991674 6.968964 7.001975 6.781290 31 C 10.015424 10.325140 10.263993 10.451452 10.404201 32 H 5.661055 6.307459 6.994120 6.625286 5.796127 33 H 5.513206 6.101514 5.983739 4.897228 3.913715 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718332 37 H 5.621232 6.458013 7.295520 7.673836 7.171088 38 H 7.187395 7.815159 8.372993 8.753626 8.424276 39 H 9.204262 9.662393 9.977041 10.338302 10.159101 40 H 8.325653 8.618092 8.322336 8.283514 8.230949 41 H 5.995439 6.456630 6.291100 6.174234 5.936761 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342090 9.051069 9.478482 10.911178 33 H 5.010082 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320592 4.694550 6.028794 35 H 4.933434 5.378254 6.852939 6.430166 7.136728 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351743 43 H 3.058582 4.074477 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642956 12.775558 11.401227 33 H 11.073787 12.194125 12.174532 11.022703 9.774942 34 H 6.933386 8.210279 8.679302 7.984149 6.664297 35 H 8.200485 9.058925 8.984132 8.029251 7.051756 36 H 6.271361 7.330508 7.305553 6.206336 4.917097 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740916 9.748210 8.641280 7.375087 43 H 8.490029 9.696167 9.919904 8.982783 7.668577 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069460 5.609528 6.086303 0.000000 35 H 10.102722 8.014939 6.976104 4.187844 0.000000 36 H 8.619638 6.899849 4.881127 3.960581 5.188712 37 H 6.628214 9.737435 9.759313 5.031191 7.670949 38 H 4.579060 11.772574 11.295525 6.808487 8.527342 39 H 2.673688 14.051947 13.176454 8.977369 9.943061 40 H 2.673785 13.254276 11.195597 8.607799 8.223827 41 H 4.593419 10.782263 8.884597 6.286240 6.423939 42 H 11.050820 5.198768 2.576540 4.790043 6.250704 43 H 11.275514 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634700 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514893 6.336638 4.950988 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882814 10.717903 8.887730 43 H 3.195254 6.906436 8.553814 10.580869 9.396886 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011913 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812218890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000012 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000091 -0.000000525 2 9 0.000000624 0.000001911 -0.000000472 3 9 0.000001353 -0.000000085 0.000000679 4 8 -0.000000410 0.000000020 -0.000000238 5 1 -0.000000376 0.000000106 -0.000000209 6 7 0.000000876 -0.000000098 0.000000449 7 7 0.000000078 -0.000000055 0.000000111 8 7 0.000000389 -0.000000426 0.000000385 9 7 -0.000000256 -0.000000241 -0.000000011 10 7 -0.000000707 -0.000000555 0.000000072 11 6 0.000000419 0.000000148 0.000000118 12 6 0.000000908 -0.000000380 0.000000591 13 6 0.000000269 -0.000000629 0.000000369 14 6 0.000000100 -0.000000184 0.000000114 15 6 0.000000474 0.000000230 0.000000195 16 6 0.000000357 0.000000897 -0.000000218 17 6 0.000000795 0.000001398 -0.000000189 18 6 0.000001265 0.000001271 0.000000138 19 6 0.000001373 0.000000804 0.000000419 20 6 0.000001184 0.000000291 0.000000417 21 6 0.000000064 -0.000000204 0.000000074 22 6 -0.000000336 -0.000000149 -0.000000110 23 6 -0.000001171 0.000000022 -0.000000571 24 6 -0.000000719 -0.000000144 -0.000000298 25 6 -0.000000719 -0.000000268 -0.000000255 26 6 -0.000001194 -0.000000166 -0.000000511 27 6 -0.000001182 -0.000000296 -0.000000483 28 6 -0.000000682 -0.000000418 -0.000000167 29 6 -0.000000222 -0.000000538 0.000000089 30 6 -0.000000242 -0.000000423 0.000000062 31 6 -0.000000660 -0.000000637 -0.000000245 32 1 0.000000222 0.000000367 -0.000000025 33 1 0.000001237 -0.000000596 0.000000861 34 1 -0.000000088 0.000000975 -0.000000428 35 1 0.000001535 0.000001539 0.000000092 36 1 0.000000359 -0.000000550 0.000000409 37 1 -0.000001557 0.000000148 -0.000000827 38 1 -0.000001548 0.000000002 -0.000000760 39 1 -0.000001525 -0.000000180 -0.000000678 40 1 0.000000128 -0.000000690 0.000000345 41 1 0.000000093 -0.000000520 0.000000264 42 1 0.000000600 -0.000000816 0.000000627 43 1 -0.000000139 -0.000000970 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 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 0.000000019 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 66 67 79 80 115 DE= -2.73D-11 DEPred=-1.33D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00191 0.00213 0.00340 0.00762 Eigenvalues --- 0.01099 0.01331 0.01536 0.01605 0.01763 Eigenvalues --- 0.01836 0.01892 0.01946 0.01988 0.02076 Eigenvalues --- 0.02122 0.02132 0.02170 0.02189 0.02202 Eigenvalues --- 0.02210 0.02225 0.02234 0.02329 0.02368 Eigenvalues --- 0.02401 0.02499 0.02560 0.02614 0.02702 Eigenvalues --- 0.02989 0.03570 0.03921 0.05279 0.05313 Eigenvalues --- 0.05609 0.05845 0.06460 0.06609 0.07023 Eigenvalues --- 0.07462 0.08193 0.09195 0.10352 0.11990 Eigenvalues --- 0.12980 0.14302 0.14965 0.15838 0.15887 Eigenvalues --- 0.15926 0.15983 0.16004 0.16013 0.16081 Eigenvalues --- 0.16583 0.17601 0.19575 0.19794 0.21258 Eigenvalues --- 0.21906 0.22154 0.22582 0.22844 0.23869 Eigenvalues --- 0.24034 0.24217 0.24386 0.24563 0.24968 Eigenvalues --- 0.25145 0.25765 0.25977 0.26693 0.27863 Eigenvalues --- 0.29073 0.29547 0.30654 0.31083 0.32308 Eigenvalues --- 0.32948 0.33707 0.34447 0.34957 0.35033 Eigenvalues --- 0.35189 0.35358 0.35373 0.35423 0.35464 Eigenvalues --- 0.35479 0.35548 0.35632 0.35731 0.35886 Eigenvalues --- 0.36030 0.36124 0.36673 0.40347 0.42296 Eigenvalues --- 0.42578 0.42790 0.43589 0.45997 0.46513 Eigenvalues --- 0.46647 0.47376 0.48038 0.48518 0.49046 Eigenvalues --- 0.50159 0.50925 0.51822 0.52361 0.53147 Eigenvalues --- 0.54585 0.56074 0.56439 0.60038 0.60435 Eigenvalues --- 0.64822 0.67461 1.30142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.22284959D-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: 0.86340 0.13660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 3.14159 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D5 -0.81330 0.00000 -0.00000 0.00000 0.00000 -0.81330 D6 1.73280 -0.00000 -0.00000 0.00000 0.00000 1.73280 D7 2.95374 -0.00000 -0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 -0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D18 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3.04040 0.00000 -0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 -0.00000 -0.00000 3.02496 D77 1.25000 -0.00000 -0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13881 -0.00000 -0.00000 0.00000 -0.00000 3.13881 D86 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00280 D87 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D88 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.225479D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274837 7.320913 2 9 0 -1.123062 7.876770 3.772103 3 9 0 3.835494 9.718896 3.966026 4 8 0 3.139518 5.676846 4.877749 5 1 0 3.375760 5.429609 3.957696 6 7 0 5.315261 7.409275 0.968794 7 7 0 4.492620 6.003546 2.517644 8 7 0 4.995975 7.113682 3.109388 9 7 0 2.017740 7.547264 8.472104 10 7 0 -0.450934 9.375541 15.436320 11 6 0 4.704431 6.230977 1.235754 12 6 0 5.476664 7.937751 2.169081 13 6 0 4.934623 7.259132 4.554452 14 6 0 3.531353 6.986400 5.059810 15 6 0 2.381313 8.044124 4.921549 16 6 0 1.045415 7.519558 4.568103 17 6 0 0.091965 8.346673 4.105569 18 6 0 0.284447 9.777053 4.191856 19 6 0 1.559809 10.217612 4.181918 20 6 0 2.589982 9.395358 4.385751 21 6 0 3.041193 7.614144 6.291958 22 6 0 2.292247 6.927072 7.364076 23 6 0 1.092786 5.481151 8.897044 24 6 0 1.334489 6.743304 9.357974 25 6 0 0.942932 7.293603 10.668791 26 6 0 0.244936 6.523202 11.605677 27 6 0 -0.115673 7.053194 12.831482 28 6 0 0.219799 8.374862 13.142184 29 6 0 0.916737 9.154805 12.215407 30 6 0 1.272212 8.614019 10.991727 31 6 0 -0.151407 8.928554 14.411434 32 1 0 4.408232 5.522836 0.475171 33 1 0 5.924555 8.892995 2.399442 34 1 0 0.838232 6.466223 4.697955 35 1 0 -0.579203 10.397448 4.425218 36 1 0 3.648564 8.419279 6.691396 37 1 0 0.584097 4.666020 9.389177 38 1 0 -0.023062 5.497349 11.381888 39 1 0 -0.656190 6.448268 13.550049 40 1 0 1.176565 10.179062 12.456479 41 1 0 1.812015 9.211791 10.268458 42 1 0 5.280231 8.255171 4.811202 43 1 0 5.595957 6.520745 5.014231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037691 4.062938 4.797406 4.076062 7 N 5.585628 6.051323 4.041467 2.740021 1.910635 8 N 5.634113 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662440 5.322119 4.204312 5.168032 10 N 9.352004 11.779305 12.249857 11.749686 12.726852 11 C 6.837592 6.565163 4.513870 4.002517 3.133133 12 C 6.900882 6.791891 3.015781 4.232118 3.728768 13 C 4.671131 6.139144 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618587 2.337415 3.603349 2.806552 3.189199 17 C 4.741174 1.344730 3.989546 4.124539 4.394820 18 C 5.671778 2.401738 3.558695 5.043171 5.339598 19 C 5.857943 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514658 5.441671 24 C 2.543135 6.206953 6.646975 4.946502 5.920776 25 C 3.989144 7.223069 7.692595 6.401176 7.377799 26 C 4.705533 8.066502 9.026009 7.372919 8.336043 27 C 6.079395 9.152348 10.065486 8.703590 9.673170 28 C 6.767377 9.478913 9.953972 9.170874 10.148370 29 C 6.299369 8.779723 8.768673 8.418918 9.386888 30 C 4.984022 7.642241 7.559870 7.035236 8.002685 31 C 8.196883 10.735256 11.208325 10.596930 11.574288 32 H 7.352853 6.856090 5.488262 4.584326 3.633548 33 H 7.406262 7.251607 2.738699 4.923622 4.573789 34 H 3.017613 2.587183 4.483211 2.439541 2.839296 35 H 6.323618 2.660105 4.490082 6.026421 6.367082 36 H 3.733664 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691399 8.094053 5.282511 6.154465 38 H 4.431330 8.048632 9.365091 7.234498 8.165489 39 H 6.775212 9.892766 11.078164 9.497962 10.455024 40 H 7.123121 9.274007 8.908953 9.031073 9.981135 41 H 4.918674 7.252557 6.638695 6.581629 7.521696 42 H 5.266867 6.498082 2.223529 3.351841 3.512730 43 H 4.665766 6.966125 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237319 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324709 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963402 3.794777 3.314530 3.603539 10.970629 16 C 5.585586 4.287878 4.230781 4.023358 11.126629 17 C 6.164487 5.232353 5.153830 4.838832 11.390313 18 C 6.426787 5.895003 5.519400 5.128039 11.275636 19 C 5.684571 5.397180 4.753098 5.074067 11.463583 20 C 4.800757 4.314423 3.553020 4.521194 11.461354 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640516 8.983636 8.579284 2.458656 5.385783 26 C 11.816794 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878497 3.505835 28 C 13.232064 11.694485 11.182998 5.072195 2.591197 29 C 12.201648 10.805738 10.184594 4.220037 3.506212 30 C 10.874596 9.433752 8.845829 2.835891 4.827376 31 C 14.590999 13.099041 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902523 4.280465 4.497731 4.099280 11.199936 35 H 7.457932 6.976289 6.602813 5.589718 11.059164 36 H 6.045342 4.895753 4.043622 2.567279 9.705360 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961046 9.810073 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488421 40 H 12.520680 11.278811 10.552372 4.848626 3.489105 41 H 10.099780 8.806452 8.111224 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124133 43 H 4.151366 2.778092 2.083262 5.080774 12.382838 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568594 0.000000 16 C 5.114038 5.056299 3.897941 2.589579 1.478078 17 C 5.829825 5.736915 4.983531 3.819726 2.449178 18 C 6.391357 5.868029 5.300522 4.368464 2.816441 19 C 5.870417 4.958935 4.503416 3.885667 2.438438 20 C 4.940312 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882154 8.500266 7.339173 7.180172 27 C 12.584529 12.072427 9.698305 8.585112 8.353677 28 C 12.902374 12.175167 9.860201 8.844150 8.506490 29 C 11.976986 11.099677 8.855914 7.920907 7.521899 30 C 10.613106 9.796624 7.529108 6.552900 6.196930 31 C 14.298763 13.510443 11.216717 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195158 5.484127 4.174891 2.766663 2.218302 35 H 7.446405 6.914752 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882284 38 H 11.217461 11.003561 8.619536 7.404040 7.348677 39 H 13.432250 13.013720 10.622403 9.482050 9.285698 40 H 12.407170 11.372989 9.224479 8.393380 7.923670 41 H 9.941884 8.980687 6.798045 5.919333 5.502452 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647629 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699596 6.157465 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105731 6.701416 6.967913 7.142121 6.826913 26 C 7.152688 7.720108 8.096533 8.395818 8.116394 27 C 8.357575 8.823705 9.067670 9.361397 9.172605 28 C 8.656099 9.037563 9.059729 9.245417 9.128763 29 C 7.821244 8.191630 8.072444 8.128964 8.010065 30 C 6.520140 6.991683 6.968972 7.001980 6.781293 31 C 10.015429 10.325147 10.264000 10.451456 10.404203 32 H 5.661053 6.307456 6.994119 6.625285 5.796127 33 H 5.513204 6.101511 5.983738 4.897228 3.913715 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621232 6.458011 7.295518 7.673834 7.171087 38 H 7.187395 7.815158 8.372992 8.753624 8.424275 39 H 9.204264 9.662395 9.977043 10.338302 10.159101 40 H 8.325661 8.618103 8.322348 8.283521 8.230953 41 H 5.995446 6.456640 6.291111 6.174242 5.936765 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010082 6.458026 8.786666 8.608777 9.785538 34 H 2.951543 3.071603 4.320592 4.694553 6.028798 35 H 4.933434 5.378255 6.852938 6.430169 7.136733 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074478 6.036185 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642955 12.775558 11.401227 33 H 11.073786 12.194125 12.174531 11.022702 9.774941 34 H 6.933389 8.210283 8.679307 7.984155 6.664303 35 H 8.200487 9.058928 8.984139 8.029262 7.051766 36 H 6.271360 7.330507 7.305551 6.206334 4.917095 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740915 9.748208 8.641277 7.375085 43 H 8.490029 9.696166 9.919901 8.982778 7.668573 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069465 5.609526 6.086301 0.000000 35 H 10.102731 8.014937 6.976103 4.187844 0.000000 36 H 8.619636 6.899849 4.881127 3.960582 5.188712 37 H 6.628214 9.737435 9.759313 5.031191 7.670947 38 H 4.579060 11.772573 11.295525 6.808488 8.527340 39 H 2.673688 14.051947 13.176454 8.977371 9.943063 40 H 2.673785 13.254276 11.195595 8.607807 8.223841 41 H 4.593419 10.782263 8.884595 6.286248 6.423953 42 H 11.050818 5.198768 2.576540 4.790043 6.250704 43 H 11.275511 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242911 0.000000 39 H 8.334082 4.693355 2.450718 0.000000 40 H 6.514890 6.336639 4.950988 4.298106 0.000000 41 H 4.098337 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882816 10.717903 8.887727 43 H 3.195254 6.906438 8.553816 10.580869 9.396880 41 42 43 41 H 0.000000 42 H 6.536458 0.000000 43 H 7.011907 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811681488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2107 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3400 2654. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000935 0.000000102 -0.000000518 2 9 0.000000598 0.000001897 -0.000000469 3 9 0.000001372 -0.000000068 0.000000659 4 8 -0.000000437 0.000000030 -0.000000206 5 1 -0.000000378 0.000000089 -0.000000243 6 7 0.000000878 -0.000000105 0.000000452 7 7 0.000000085 -0.000000036 0.000000081 8 7 0.000000410 -0.000000397 0.000000363 9 7 -0.000000303 -0.000000228 -0.000000073 10 7 -0.000000701 -0.000000613 -0.000000040 11 6 0.000000374 0.000000119 0.000000131 12 6 0.000000922 -0.000000384 0.000000634 13 6 0.000000255 -0.000000638 0.000000380 14 6 0.000000073 -0.000000144 0.000000143 15 6 0.000000468 0.000000151 0.000000136 16 6 0.000000322 0.000000919 -0.000000226 17 6 0.000000841 0.000001450 -0.000000158 18 6 0.000001237 0.000001181 0.000000151 19 6 0.000001337 0.000000913 0.000000394 20 6 0.000001202 0.000000254 0.000000448 21 6 0.000000108 -0.000000242 0.000000132 22 6 -0.000000327 -0.000000146 -0.000000122 23 6 -0.000001144 0.000000017 -0.000000585 24 6 -0.000000725 -0.000000144 -0.000000279 25 6 -0.000000727 -0.000000254 -0.000000251 26 6 -0.000001159 -0.000000170 -0.000000495 27 6 -0.000001144 -0.000000247 -0.000000465 28 6 -0.000000708 -0.000000437 -0.000000144 29 6 -0.000000275 -0.000000545 0.000000104 30 6 -0.000000269 -0.000000424 0.000000054 31 6 -0.000000652 -0.000000584 -0.000000184 32 1 0.000000221 0.000000372 -0.000000039 33 1 0.000001247 -0.000000596 0.000000860 34 1 -0.000000081 0.000000975 -0.000000427 35 1 0.000001555 0.000001548 0.000000095 36 1 0.000000362 -0.000000542 0.000000396 37 1 -0.000001549 0.000000134 -0.000000817 38 1 -0.000001524 -0.000000020 -0.000000753 39 1 -0.000001502 -0.000000191 -0.000000673 40 1 0.000000103 -0.000000685 0.000000331 41 1 0.000000083 -0.000000510 0.000000251 42 1 0.000000603 -0.000000823 0.000000633 43 1 -0.000000116 -0.000000980 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 Search for a local minimum. Step number 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 66 67 79 80 116 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00168 0.00210 0.00314 0.00684 Eigenvalues --- 0.01116 0.01409 0.01534 0.01610 0.01787 Eigenvalues --- 0.01836 0.01901 0.01932 0.01969 0.02071 Eigenvalues --- 0.02121 0.02131 0.02170 0.02176 0.02201 Eigenvalues --- 0.02213 0.02230 0.02235 0.02353 0.02373 Eigenvalues --- 0.02411 0.02505 0.02566 0.02629 0.02748 Eigenvalues --- 0.03029 0.03421 0.03802 0.05202 0.05366 Eigenvalues --- 0.05614 0.05813 0.06428 0.06599 0.07090 Eigenvalues --- 0.07470 0.07955 0.09166 0.10344 0.12100 Eigenvalues --- 0.13036 0.14104 0.15075 0.15836 0.15899 Eigenvalues --- 0.15923 0.15971 0.16004 0.16015 0.16071 Eigenvalues --- 0.16546 0.17646 0.19421 0.19823 0.21270 Eigenvalues --- 0.21946 0.22257 0.22588 0.22831 0.23876 Eigenvalues --- 0.24021 0.24256 0.24374 0.24732 0.24970 Eigenvalues --- 0.25146 0.25745 0.25974 0.26778 0.27914 Eigenvalues --- 0.29102 0.29569 0.30799 0.31098 0.32295 Eigenvalues --- 0.32994 0.33653 0.34430 0.34963 0.35027 Eigenvalues --- 0.35193 0.35352 0.35387 0.35435 0.35477 Eigenvalues --- 0.35489 0.35551 0.35640 0.35762 0.35923 Eigenvalues --- 0.36030 0.36128 0.36954 0.40372 0.42264 Eigenvalues --- 0.42708 0.42923 0.43795 0.45995 0.46541 Eigenvalues --- 0.46690 0.47340 0.48120 0.48668 0.49151 Eigenvalues --- 0.50389 0.50971 0.52022 0.52532 0.53409 Eigenvalues --- 0.54573 0.56149 0.56474 0.60235 0.60595 Eigenvalues --- 0.64846 0.67626 1.27317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.50198141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15433 0.84567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 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0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00000 0.00001 -0.08939 D76 3.02496 0.00000 0.00000 0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13881 0.00000 0.00000 -0.00000 0.00000 3.13881 D86 -0.00280 0.00000 0.00000 -0.00000 0.00000 -0.00280 D87 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D88 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13795 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.000270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736392 5.274834 7.320915 2 9 0 -1.123062 7.876776 3.772112 3 9 0 3.835496 9.718895 3.966027 4 8 0 3.139517 5.676845 4.877748 5 1 0 3.375759 5.429609 3.957695 6 7 0 5.315257 7.409275 0.968791 7 7 0 4.492617 6.003545 2.517641 8 7 0 4.995974 7.113681 3.109385 9 7 0 2.017742 7.547263 8.472104 10 7 0 -0.450944 9.375544 15.436314 11 6 0 4.704426 6.230977 1.235751 12 6 0 5.476662 7.937750 2.169078 13 6 0 4.934624 7.259130 4.554450 14 6 0 3.531354 6.986399 5.059809 15 6 0 2.381315 8.044124 4.921551 16 6 0 1.045416 7.519560 4.568107 17 6 0 0.091966 8.346677 4.105576 18 6 0 0.284450 9.777056 4.191864 19 6 0 1.559812 10.217614 4.181924 20 6 0 2.589985 9.395358 4.385754 21 6 0 3.041197 7.614142 6.291959 22 6 0 2.292251 6.927070 7.364077 23 6 0 1.092793 5.481148 8.897046 24 6 0 1.334493 6.743303 9.357975 25 6 0 0.942932 7.293602 10.668790 26 6 0 0.244939 6.523200 11.605677 27 6 0 -0.115673 7.053193 12.831481 28 6 0 0.219794 8.374863 13.142181 29 6 0 0.916730 9.154807 12.215403 30 6 0 1.272208 8.614020 10.991724 31 6 0 -0.151415 8.928556 14.411429 32 1 0 4.408225 5.522837 0.475168 33 1 0 5.924553 8.892994 2.399440 34 1 0 0.838232 6.466225 4.697958 35 1 0 -0.579199 10.397452 4.425228 36 1 0 3.648570 8.419276 6.691396 37 1 0 0.584105 4.666017 9.389179 38 1 0 -0.023055 5.497346 11.381890 39 1 0 -0.656189 6.448266 13.550049 40 1 0 1.176553 10.179065 12.456473 41 1 0 1.812009 9.211793 10.268455 42 1 0 5.280233 8.255168 4.811200 43 1 0 5.595958 6.520741 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124691 4.313862 0.981547 0.000000 6 N 7.596947 7.037692 4.062938 4.797406 4.076061 7 N 5.585628 6.051325 4.041467 2.740021 1.910635 8 N 5.634112 6.201945 2.977866 2.939053 2.486127 9 N 2.562875 5.662433 5.322119 4.204312 5.168032 10 N 9.352004 11.779290 12.249855 11.749686 12.726852 11 C 6.837592 6.565165 4.513870 4.002517 3.133133 12 C 6.900882 6.791891 3.015780 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660755 2.909081 3.875541 23 C 1.714927 6.075688 7.056619 4.514658 5.441671 24 C 2.543135 6.206947 6.646974 4.946502 5.920776 25 C 3.989144 7.223060 7.692594 6.401176 7.377799 26 C 4.705533 8.066495 9.026008 7.372919 8.336043 27 C 6.079395 9.152338 10.065485 8.703590 9.673170 28 C 6.767377 9.478900 9.953970 9.170875 10.148371 29 C 6.299369 8.779708 8.768671 8.418919 9.386888 30 C 4.984022 7.642228 7.559869 7.035236 8.002685 31 C 8.196883 10.735242 11.208324 10.596931 11.574288 32 H 7.352853 6.856092 5.488262 4.584326 3.633548 33 H 7.406261 7.251607 2.738698 4.923622 4.573789 34 H 3.017616 2.587183 4.483211 2.439541 2.839297 35 H 6.323621 2.660105 4.490082 6.026421 6.367083 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691400 8.094054 5.282511 6.154464 38 H 4.431330 8.048629 9.365091 7.234497 8.165489 39 H 6.775212 9.892758 11.078164 9.497962 10.455024 40 H 7.123121 9.273990 8.908950 9.031073 9.981136 41 H 4.918674 7.252543 6.638693 6.581630 7.521696 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603537 10.970625 16 C 5.585587 4.287879 4.230782 4.023354 11.126621 17 C 6.164488 5.232354 5.153831 4.838827 11.390301 18 C 6.426788 5.895004 5.519401 5.128034 11.275623 19 C 5.684572 5.397180 4.753099 5.074064 11.463574 20 C 4.800757 4.314423 3.553020 4.521192 11.461350 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345192 10.984159 4.878497 3.505835 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805739 10.184596 4.220037 3.506213 30 C 10.874596 9.433753 8.845831 2.835891 4.827376 31 C 14.590999 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902524 4.280465 4.497731 4.099276 11.199929 35 H 7.457933 6.976290 6.602814 5.589712 11.059148 36 H 6.045342 4.895753 4.043622 2.567280 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961046 9.810073 4.102910 5.626888 39 H 13.959576 12.182856 11.891055 5.843220 3.488421 40 H 12.520680 11.278812 10.552374 4.848626 3.489105 41 H 10.099780 8.806453 8.111226 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124137 43 H 4.151366 2.778092 2.083262 5.080776 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478078 17 C 5.829826 5.736915 4.983531 3.819726 2.449178 18 C 6.391359 5.868030 5.300522 4.368464 2.816441 19 C 5.870418 4.958935 4.503416 3.885667 2.438438 20 C 4.940312 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654778 7.302051 6.185060 5.971849 26 C 11.291935 10.882154 8.500267 7.339173 7.180171 27 C 12.584528 12.072427 9.698307 8.585112 8.353675 28 C 12.902373 12.175168 9.860203 8.844150 8.506487 29 C 11.976986 11.099678 8.855917 7.920908 7.521895 30 C 10.613106 9.796625 7.529111 6.552900 6.196927 31 C 14.298763 13.510444 11.216720 10.236579 9.861781 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446407 6.914752 6.345707 5.379091 3.814333 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003561 8.619536 7.404040 7.348677 39 H 13.432250 13.013720 10.622405 9.482050 9.285697 40 H 12.407170 11.372990 9.224483 8.393380 7.923665 41 H 9.941885 8.980688 6.798049 5.919333 5.502448 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180235 4.713451 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699597 6.157465 24 C 4.860964 5.630486 6.082347 6.238038 5.773443 25 C 6.105726 6.701409 6.967906 7.142116 6.826911 26 C 7.152684 7.720103 8.096528 8.395815 8.116393 27 C 8.357570 8.823698 9.067663 9.361392 9.172603 28 C 8.656093 9.037553 9.059718 9.245409 9.128759 29 C 7.821236 8.191618 8.072431 8.128955 8.010060 30 C 6.520133 6.991672 6.968961 7.001972 6.781288 31 C 10.015421 10.325136 10.263988 10.451447 10.404199 32 H 5.661054 6.307458 6.994121 6.625287 5.796127 33 H 5.513204 6.101511 5.983738 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621232 6.458012 7.295519 7.673835 7.171087 38 H 7.187393 7.815156 8.372989 8.753623 8.424275 39 H 9.204260 9.662389 9.977037 10.338298 10.159099 40 H 8.325652 8.618089 8.322332 8.283510 8.230947 41 H 5.995438 6.456628 6.291098 6.174232 5.936760 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320592 4.694550 6.028793 35 H 4.933433 5.378254 6.852938 6.430164 7.136724 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036185 6.089151 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642955 12.775557 11.401226 33 H 11.073787 12.194126 12.174532 11.022703 9.774942 34 H 6.933385 8.210278 8.679301 7.984148 6.664296 35 H 8.200481 9.058919 8.984126 8.029246 7.051752 36 H 6.271361 7.330508 7.305553 6.206336 4.917097 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740917 9.748211 8.641281 7.375088 43 H 8.490031 9.696169 9.919906 8.982784 7.668578 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069458 5.609527 6.086301 0.000000 35 H 10.102716 8.014939 6.976102 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960581 5.188711 37 H 6.628214 9.737434 9.759313 5.031191 7.670947 38 H 4.579060 11.772573 11.295525 6.808486 8.527337 39 H 2.673688 14.051947 13.176454 8.977367 9.943055 40 H 2.673785 13.254275 11.195597 8.607798 8.223822 41 H 4.593419 10.782263 8.884596 6.286240 6.423936 42 H 11.050822 5.198768 2.576540 4.790043 6.250704 43 H 11.275516 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634700 2.242911 0.000000 39 H 8.334083 4.693355 2.450718 0.000000 40 H 6.514893 6.336639 4.950988 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882816 10.717904 8.887731 43 H 3.195254 6.906437 8.553816 10.580871 9.396887 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011913 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812915623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2090 368. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000163 -0.000000547 2 9 0.000000640 0.000001879 -0.000000503 3 9 0.000001365 -0.000000045 0.000000702 4 8 -0.000000414 0.000000054 -0.000000204 5 1 -0.000000369 0.000000076 -0.000000246 6 7 0.000000926 -0.000000107 0.000000434 7 7 0.000000098 0.000000005 0.000000110 8 7 0.000000364 -0.000000414 0.000000338 9 7 -0.000000155 -0.000000259 -0.000000074 10 7 -0.000000654 -0.000000594 0.000000069 11 6 0.000000415 0.000000081 0.000000152 12 6 0.000000876 -0.000000373 0.000000658 13 6 0.000000235 -0.000000636 0.000000353 14 6 0.000000090 -0.000000166 0.000000178 15 6 0.000000435 0.000000108 0.000000214 16 6 0.000000250 0.000000957 -0.000000239 17 6 0.000000892 0.000001496 -0.000000155 18 6 0.000001173 0.000001095 0.000000119 19 6 0.000001245 0.000000976 0.000000370 20 6 0.000001323 0.000000220 0.000000465 21 6 0.000000092 -0.000000234 0.000000115 22 6 -0.000000340 -0.000000136 -0.000000151 23 6 -0.000001191 0.000000006 -0.000000611 24 6 -0.000000746 -0.000000162 -0.000000262 25 6 -0.000000739 -0.000000247 -0.000000259 26 6 -0.000001241 -0.000000157 -0.000000490 27 6 -0.000001159 -0.000000136 -0.000000449 28 6 -0.000000707 -0.000000412 -0.000000071 29 6 -0.000000257 -0.000000622 0.000000210 30 6 -0.000000236 -0.000000401 0.000000090 31 6 -0.000000626 -0.000000683 -0.000000436 32 1 0.000000235 0.000000361 -0.000000042 33 1 0.000001239 -0.000000589 0.000000858 34 1 -0.000000071 0.000000972 -0.000000424 35 1 0.000001579 0.000001539 0.000000065 36 1 0.000000350 -0.000000542 0.000000395 37 1 -0.000001568 0.000000137 -0.000000816 38 1 -0.000001569 -0.000000011 -0.000000781 39 1 -0.000001522 -0.000000182 -0.000000704 40 1 0.000000152 -0.000000714 0.000000337 41 1 0.000000113 -0.000000518 0.000000253 42 1 0.000000595 -0.000000815 0.000000633 43 1 -0.000000119 -0.000000969 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000071 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 66 67 79 80 117 DE= -2.50D-11 DEPred=-4.00D-12 R= 6.25D+00 Trust test= 6.25D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00159 0.00195 0.00325 0.00616 Eigenvalues --- 0.01024 0.01279 0.01532 0.01571 0.01628 Eigenvalues --- 0.01834 0.01871 0.01936 0.01943 0.02064 Eigenvalues --- 0.02121 0.02129 0.02170 0.02195 0.02203 Eigenvalues --- 0.02209 0.02223 0.02234 0.02320 0.02355 Eigenvalues --- 0.02396 0.02478 0.02543 0.02596 0.02655 Eigenvalues --- 0.02941 0.03500 0.03898 0.05235 0.05289 Eigenvalues --- 0.05589 0.05848 0.06438 0.06593 0.06960 Eigenvalues --- 0.07454 0.08248 0.09168 0.10263 0.12025 Eigenvalues --- 0.12870 0.14000 0.14936 0.15838 0.15886 Eigenvalues --- 0.15926 0.15983 0.16004 0.16012 0.16068 Eigenvalues --- 0.16539 0.17606 0.19352 0.19698 0.21273 Eigenvalues --- 0.21862 0.22071 0.22637 0.22830 0.23843 Eigenvalues --- 0.23933 0.24170 0.24301 0.24432 0.24965 Eigenvalues --- 0.25101 0.25793 0.25877 0.26501 0.27800 Eigenvalues --- 0.28776 0.29359 0.30423 0.31040 0.32272 Eigenvalues --- 0.32899 0.33748 0.34424 0.34956 0.35047 Eigenvalues --- 0.35163 0.35357 0.35384 0.35419 0.35466 Eigenvalues --- 0.35481 0.35546 0.35626 0.35743 0.35884 Eigenvalues --- 0.36031 0.36126 0.36923 0.40450 0.42139 Eigenvalues --- 0.42713 0.42885 0.43483 0.45995 0.46295 Eigenvalues --- 0.46602 0.47390 0.47967 0.48403 0.48966 Eigenvalues --- 0.49992 0.50889 0.51763 0.52519 0.53189 Eigenvalues --- 0.54636 0.56057 0.56414 0.60033 0.60709 Eigenvalues --- 0.64817 0.68704 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.37259768D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46585 0.53415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 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2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A42 2.11294 0.00000 -0.00000 0.00000 0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 -0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 0.00000 0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 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-0.00001 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00003 -0.00003 -0.08942 D76 3.02497 -0.00000 -0.00000 -0.00003 -0.00003 3.02494 D77 1.25000 -0.00000 -0.00000 -0.00003 -0.00003 1.24998 D78 -1.91883 -0.00000 -0.00000 -0.00003 -0.00003 -1.91886 D79 -2.68621 -0.00000 -0.00000 -0.00002 -0.00003 -2.68624 D80 0.42814 -0.00000 -0.00000 -0.00002 -0.00003 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13881 -0.00000 -0.00000 0.00002 0.00002 3.13883 D86 -0.00280 -0.00000 -0.00000 0.00002 0.00001 -0.00278 D87 -0.00363 -0.00000 -0.00000 0.00002 0.00001 -0.00362 D88 3.13795 -0.00000 -0.00000 0.00001 0.00001 3.13796 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000036 0.000004 NO Predicted change in Energy=-3.521046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736328 5.274855 7.320895 2 9 0 -1.123057 7.876754 3.772037 3 9 0 3.835487 9.718903 3.966033 4 8 0 3.139510 5.676851 4.877752 5 1 0 3.375766 5.429611 3.957703 6 7 0 5.315291 7.409270 0.968815 7 7 0 4.492645 6.003541 2.517663 8 7 0 4.995985 7.113684 3.109407 9 7 0 2.017720 7.547270 8.472102 10 7 0 -0.450857 9.375517 15.436360 11 6 0 4.704467 6.230968 1.235774 12 6 0 5.476676 7.937753 2.169102 13 6 0 4.934615 7.259140 4.554470 14 6 0 3.531340 6.986407 5.059813 15 6 0 2.381298 8.044127 4.921538 16 6 0 1.045408 7.519555 4.568074 17 6 0 0.091962 8.346664 4.105521 18 6 0 0.284436 9.777044 4.191805 19 6 0 1.559796 10.217610 4.181886 20 6 0 2.589970 9.395360 4.385738 21 6 0 3.041166 7.614152 6.291954 22 6 0 2.292214 6.927082 7.364068 23 6 0 1.092738 5.481167 8.897030 24 6 0 1.334463 6.743313 9.357969 25 6 0 0.942924 7.293606 10.668794 26 6 0 0.244942 6.523201 11.605687 27 6 0 -0.115647 7.053186 12.831501 28 6 0 0.219833 8.374852 13.142206 29 6 0 0.916757 9.154799 12.215422 30 6 0 1.272212 8.614019 10.991732 31 6 0 -0.151349 8.928536 14.411465 32 1 0 4.408283 5.522822 0.475191 33 1 0 5.924557 8.893002 2.399463 34 1 0 0.838226 6.466219 4.697925 35 1 0 -0.579221 10.397437 4.425150 36 1 0 3.648532 8.419290 6.691395 37 1 0 0.584038 4.666040 9.389158 38 1 0 -0.023060 5.497349 11.381897 39 1 0 -0.656153 6.448257 13.550074 40 1 0 1.176592 10.179054 12.456495 41 1 0 1.812005 9.211794 10.268459 42 1 0 5.280217 8.255181 4.811219 43 1 0 5.595946 6.520757 5.014259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247890 0.000000 3 F 5.950725 5.293232 0.000000 4 O 2.845957 4.922567 4.201643 0.000000 5 H 3.744698 5.124685 4.313867 0.981547 0.000000 6 N 7.596948 7.037678 4.062947 4.797404 4.076060 7 N 5.585634 6.051321 4.041479 2.740022 1.910636 8 N 5.634118 6.201938 2.977874 2.939053 2.486126 9 N 2.562875 5.662478 5.322117 4.204311 5.168033 10 N 9.352004 11.779413 12.249859 11.749684 12.726852 11 C 6.837595 6.565156 4.513882 4.002517 3.133133 12 C 6.900884 6.791878 3.015786 4.232116 3.728766 13 C 4.671138 6.139140 2.757676 2.414653 2.476554 14 C 3.356184 4.910652 2.958952 1.378990 1.913756 15 C 3.720452 3.691866 2.415063 2.486121 2.958655 16 C 3.618573 2.337414 3.603350 2.806550 3.189199 17 C 4.741158 1.344730 3.989546 4.124536 4.394818 18 C 5.671763 2.401738 3.558696 5.043170 5.339598 19 C 5.857931 3.584032 2.339673 4.857800 5.125714 20 C 5.130537 4.058247 1.353567 3.790961 4.065447 21 C 2.869431 4.874392 3.235866 2.400578 3.214484 22 C 1.743768 5.046647 4.660751 2.909082 3.875542 23 C 1.714927 6.075700 7.056614 4.514661 5.441674 24 C 2.543135 6.206991 6.646972 4.946502 5.920777 25 C 3.989144 7.223130 7.692593 6.401176 7.377800 26 C 4.705533 8.066573 9.026009 7.372920 8.336045 27 C 6.079396 9.152433 10.065487 8.703590 9.673172 28 C 6.767377 9.479004 9.953973 9.170873 10.148371 29 C 6.299369 8.779806 8.768672 8.418916 9.386888 30 C 4.984021 7.642309 7.559868 7.035234 8.002685 31 C 8.196884 10.735358 11.208327 10.596929 11.574289 32 H 7.352856 6.856086 5.488276 4.584327 3.633548 33 H 7.406263 7.251592 2.738698 4.923619 4.573787 34 H 3.017598 2.587182 4.483212 2.439538 2.839294 35 H 6.323602 2.660105 4.490082 6.026420 6.367081 36 H 3.733667 5.620059 3.025152 3.327067 4.060253 37 H 2.444614 6.691406 8.094049 5.282514 6.154468 38 H 4.431330 8.048698 9.365092 7.234499 8.165492 39 H 6.775212 9.892857 11.078167 9.497962 10.455026 40 H 7.123121 9.274092 8.908951 9.031070 9.981134 41 H 4.918673 7.252615 6.638690 6.581627 7.521695 42 H 5.266874 6.498079 2.223526 3.351841 3.512730 43 H 4.665779 6.966122 3.798176 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149517 0.000000 10 N 15.697912 14.237316 13.665202 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431208 12 C 1.321373 2.197951 1.339525 7.200324 14.602156 13 C 3.608930 2.433197 1.453661 4.892764 12.324686 14 C 4.483030 2.890096 2.442431 3.774829 11.368310 15 C 4.963404 3.794785 3.314533 3.603548 10.970651 16 C 5.585582 4.287881 4.230780 4.023381 11.126682 17 C 6.164479 5.232354 5.153827 4.838865 11.390395 18 C 6.426781 5.895007 5.519399 5.128071 11.275721 19 C 5.684570 5.397186 4.753101 5.074087 11.463639 20 C 4.800760 4.314431 3.553024 4.521203 11.461381 21 C 5.792187 4.352716 3.768341 2.409349 9.945692 22 C 7.090188 5.402080 5.044536 1.299122 8.870240 23 C 9.187171 7.247659 7.169172 2.303245 7.766047 24 C 9.309587 7.570414 7.251790 1.377661 6.860226 25 C 10.640515 8.983637 8.579278 2.458656 5.385783 26 C 11.816793 10.045159 9.752326 3.743102 4.826375 27 C 13.051636 11.345191 10.984151 4.878497 3.505834 28 C 13.232062 11.694483 11.182988 5.072194 2.591197 29 C 12.201645 10.805736 10.184584 4.220037 3.506212 30 C 10.874594 9.433750 8.845821 2.835890 4.827376 31 C 14.590996 13.099039 12.550907 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195403 33 H 2.149284 3.226969 2.128905 7.345155 14.520309 34 H 5.902518 4.280466 4.497728 4.099303 11.199988 35 H 7.457926 6.976292 6.602813 5.589756 11.059274 36 H 6.045341 4.895754 4.043621 2.567272 9.705348 37 H 10.040530 8.017703 8.055527 3.346329 7.734264 38 H 11.856885 9.961048 9.810069 4.102910 5.626888 39 H 13.959576 12.182856 11.891046 5.843220 3.488420 40 H 12.520676 11.278808 10.552361 4.848626 3.489105 41 H 10.099776 8.806450 8.111216 2.457612 5.643983 42 H 3.934573 3.309162 2.068808 4.954502 12.124107 43 H 4.151367 2.778089 2.083262 5.080758 12.382797 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719059 4.143499 2.696362 1.568594 0.000000 16 C 5.114039 5.056293 3.897940 2.589578 1.478079 17 C 5.829822 5.736905 4.983528 3.819725 2.449178 18 C 6.391358 5.868022 5.300522 4.368465 2.816442 19 C 5.870422 4.958932 4.503417 3.885668 2.438438 20 C 4.940319 3.920609 3.176361 2.672754 1.468488 21 C 5.499520 4.799410 2.594231 1.467143 1.580615 22 C 6.622653 6.176563 3.871226 2.616973 2.687318 23 C 8.503036 8.397544 6.064572 4.789234 4.902416 24 C 8.808489 8.382389 6.025013 4.833168 4.740243 25 C 10.210792 9.654771 7.302037 6.185058 5.971864 26 C 11.291938 10.882148 8.500253 7.339172 7.180187 27 C 12.584532 12.072419 9.698289 8.585110 8.353695 28 C 12.902376 12.175158 9.860182 8.844147 8.506508 29 C 11.976986 11.099667 8.855896 7.920903 7.521916 30 C 10.613107 9.796615 7.529093 6.552897 6.196944 31 C 14.298765 13.510433 11.216696 10.236575 9.861805 32 H 1.080594 3.137306 4.464565 4.891816 5.498695 33 H 3.151066 1.079891 2.879851 4.054633 4.431268 34 H 5.195157 5.484121 4.174890 2.766662 2.218303 35 H 7.446405 6.914744 6.345708 5.379093 3.814334 36 H 5.972232 4.901543 2.750710 2.174615 2.208851 37 H 9.268474 9.315107 7.001849 5.728343 5.882282 38 H 11.217465 11.003557 8.619525 7.404040 7.348691 39 H 13.432254 13.013713 10.622387 9.482048 9.285717 40 H 12.407170 11.372978 9.224459 8.393375 7.923687 41 H 9.941884 8.980679 6.798031 5.919329 5.502464 42 H 4.148823 2.668359 1.085107 2.174892 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638894 3.743644 4.085130 3.663991 2.647629 22 C 3.118194 4.180246 4.713461 4.635762 3.879627 23 C 4.785094 5.671964 6.422386 6.699598 6.157464 24 C 4.860988 5.630520 6.082379 6.238057 5.773451 25 C 6.105763 6.701464 6.967959 7.142150 6.826926 26 C 7.152724 7.720163 8.096586 8.395851 8.116410 27 C 8.357618 8.823770 9.067735 9.361438 9.172625 28 C 8.656145 9.037633 9.059800 9.245463 9.128785 29 C 7.821286 8.191695 8.072512 8.129007 8.010085 30 C 6.520175 6.991737 6.969027 7.002015 6.781308 31 C 10.015479 10.325225 10.264080 10.451508 10.404228 32 H 5.661056 6.307457 6.994122 6.625293 5.796136 33 H 5.513196 6.101499 5.983727 4.897220 3.913710 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324076 36 H 3.477682 4.397865 4.405518 3.727521 2.718331 37 H 5.621233 6.458015 7.295519 7.673833 7.171084 38 H 7.187428 7.815208 8.373038 8.753654 8.424290 39 H 9.204309 9.662463 9.977110 10.338345 10.159123 40 H 8.325703 8.618170 8.322419 8.283567 8.230974 41 H 5.995476 6.456687 6.291160 6.174273 5.936778 42 H 4.305099 5.236829 5.259047 4.253084 2.952706 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447451 6.306954 5.211227 4.269047 2.794587 29 C 6.478748 5.512734 4.953611 3.762284 2.420079 30 C 5.120239 4.128693 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330671 7.342093 9.051074 9.478487 10.911184 33 H 5.010078 6.458023 8.786664 8.608771 9.785528 34 H 2.951545 3.071611 4.320599 4.694576 6.028831 35 H 4.933440 5.378266 6.852945 6.430203 7.136791 36 H 1.084755 2.125741 4.475430 3.908252 4.940363 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228595 6.869411 5.064060 4.650091 3.401975 40 H 6.932310 6.144326 5.894655 4.629266 3.402394 41 H 4.458238 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474873 6.207065 7.351729 43 H 3.058581 4.074475 6.036185 6.089137 7.363537 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247126 13.642963 12.775564 11.401232 33 H 11.073777 12.194113 12.174517 11.022687 9.774929 34 H 6.933427 8.210326 8.679352 7.984196 6.664338 35 H 8.200552 9.059009 8.984230 8.029348 7.051836 36 H 6.271352 7.330498 7.305540 6.206323 4.917085 37 H 2.911535 4.247088 5.288979 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632413 9.740897 9.748187 8.641256 7.375067 43 H 8.490004 9.696136 9.919867 8.982746 7.668547 31 32 33 34 35 31 C 0.000000 32 H 15.053534 0.000000 33 H 13.461281 4.166536 0.000000 34 H 10.069515 5.609526 6.086293 0.000000 35 H 10.102833 8.014939 6.976092 4.187844 0.000000 36 H 8.619624 6.899851 4.881123 3.960584 5.188721 37 H 6.628216 9.737439 9.759312 5.031194 7.670949 38 H 4.579060 11.772582 11.295518 6.808524 8.527397 39 H 2.673688 14.051957 13.176442 8.977417 9.943147 40 H 2.673785 13.254281 11.195579 8.607847 8.223933 41 H 4.593419 10.782266 8.884582 6.286276 6.424015 42 H 11.050794 5.198768 2.576539 4.790042 6.250706 43 H 11.275473 4.796828 3.545799 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634693 2.242912 0.000000 39 H 8.334072 4.693356 2.450719 0.000000 40 H 6.514879 6.336639 4.950988 4.298105 0.000000 41 H 4.098327 4.790089 4.290025 4.949539 2.475246 42 H 2.494872 7.476199 8.882804 10.717884 8.887704 43 H 3.195251 6.906441 8.553795 10.580837 9.396845 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011883 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203042 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4801155459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000042 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2254 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2275 1824. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000998 0.000000081 -0.000000465 2 9 0.000000610 0.000001952 -0.000000474 3 9 0.000001151 -0.000000156 0.000000744 4 8 -0.000000415 -0.000000140 -0.000000338 5 1 -0.000000420 0.000000100 -0.000000139 6 7 0.000000880 -0.000000027 0.000000522 7 7 0.000000120 -0.000000089 0.000000073 8 7 0.000000289 -0.000000248 0.000000353 9 7 -0.000000282 -0.000000159 -0.000000027 10 7 -0.000000896 -0.000000323 0.000000585 11 6 0.000000361 0.000000105 0.000000098 12 6 0.000001015 -0.000000459 0.000000507 13 6 0.000000471 -0.000000616 0.000000452 14 6 -0.000000125 -0.000000190 0.000000131 15 6 0.000000749 0.000000644 -0.000000254 16 6 0.000000573 0.000000855 -0.000000075 17 6 0.000000464 0.000001106 -0.000000182 18 6 0.000001439 0.000001459 0.000000090 19 6 0.000002084 0.000000517 0.000000474 20 6 0.000000711 0.000000322 0.000000333 21 6 0.000000068 -0.000000153 0.000000291 22 6 -0.000000164 -0.000000153 -0.000000100 23 6 -0.000001104 -0.000000073 -0.000000500 24 6 -0.000000783 -0.000000231 -0.000000361 25 6 -0.000000699 -0.000000299 -0.000000255 26 6 -0.000001206 -0.000000251 -0.000000434 27 6 -0.000001170 -0.000000244 -0.000000437 28 6 -0.000000695 -0.000000420 -0.000000141 29 6 -0.000000260 -0.000000552 0.000000119 30 6 -0.000000232 -0.000000289 0.000000123 31 6 -0.000000459 -0.000000912 -0.000000932 32 1 0.000000188 0.000000389 -0.000000022 33 1 0.000001196 -0.000000642 0.000000874 34 1 -0.000000099 0.000000979 -0.000000448 35 1 0.000001357 0.000001631 0.000000170 36 1 0.000000274 -0.000000523 0.000000391 37 1 -0.000001552 0.000000173 -0.000000839 38 1 -0.000001556 0.000000022 -0.000000755 39 1 -0.000001541 -0.000000187 -0.000000721 40 1 0.000000122 -0.000000696 0.000000312 41 1 0.000000092 -0.000000531 0.000000286 42 1 0.000000602 -0.000000835 0.000000627 43 1 -0.000000160 -0.000000940 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000100 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 67 79 80 118 DE= 5.50D-11 DEPred=-3.52D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00192 0.00201 0.00319 0.00620 Eigenvalues --- 0.01037 0.01338 0.01542 0.01628 0.01690 Eigenvalues --- 0.01837 0.01867 0.01940 0.01951 0.02062 Eigenvalues --- 0.02123 0.02129 0.02170 0.02188 0.02203 Eigenvalues --- 0.02210 0.02225 0.02235 0.02337 0.02370 Eigenvalues --- 0.02406 0.02506 0.02558 0.02597 0.02674 Eigenvalues --- 0.02964 0.03512 0.03840 0.05158 0.05267 Eigenvalues --- 0.05593 0.05791 0.06430 0.06588 0.06912 Eigenvalues --- 0.07472 0.08130 0.09110 0.10207 0.11891 Eigenvalues --- 0.13001 0.13960 0.14835 0.15844 0.15895 Eigenvalues --- 0.15921 0.15973 0.16003 0.16015 0.16081 Eigenvalues --- 0.16496 0.17668 0.19464 0.19759 0.21277 Eigenvalues --- 0.21868 0.22210 0.22599 0.22826 0.23816 Eigenvalues --- 0.24016 0.24143 0.24376 0.24634 0.24969 Eigenvalues --- 0.25132 0.25739 0.25856 0.27113 0.27970 Eigenvalues --- 0.28998 0.29523 0.30685 0.31195 0.32329 Eigenvalues --- 0.32946 0.33820 0.34427 0.34972 0.35079 Eigenvalues --- 0.35202 0.35320 0.35370 0.35429 0.35478 Eigenvalues --- 0.35497 0.35544 0.35659 0.35750 0.35872 Eigenvalues --- 0.36031 0.36121 0.36812 0.40474 0.42407 Eigenvalues --- 0.42550 0.42763 0.44275 0.45995 0.46449 Eigenvalues --- 0.46656 0.47424 0.48036 0.48544 0.49130 Eigenvalues --- 0.50341 0.51032 0.51879 0.52799 0.53521 Eigenvalues --- 0.54801 0.56169 0.56449 0.60183 0.60366 Eigenvalues --- 0.64843 0.68087 1.27506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.15859056D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91606 0.08394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00001 -0.00001 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00001 0.00001 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 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0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00001 0.00001 2.86129 D38 1.55268 0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03782 0.00000 0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 -0.00000 -0.00000 -2.56361 D41 2.44999 0.00000 0.00000 0.00001 0.00001 2.45000 D42 -0.07579 -0.00000 -0.00000 -0.00001 -0.00001 -0.07580 D43 0.10077 0.00000 -0.00000 -0.00001 -0.00001 0.10076 D44 2.67440 0.00000 0.00000 0.00001 0.00001 2.67440 D45 -2.36220 -0.00000 -0.00000 -0.00001 -0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00001 0.00001 0.21144 D47 -2.85102 -0.00000 -0.00000 -0.00002 -0.00002 -2.85104 D48 0.30503 0.00000 -0.00000 -0.00002 -0.00002 0.30501 D49 -0.25557 -0.00000 -0.00000 -0.00001 -0.00001 -0.25558 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 -0.00000 -0.00000 -0.00002 -0.00002 2.32408 D52 -0.80303 0.00000 -0.00000 -0.00002 -0.00002 -0.80305 D53 0.02728 -0.00000 0.00000 0.00002 0.00002 0.02730 D54 3.04040 0.00000 0.00000 0.00002 0.00002 3.04041 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00002 0.00002 1.18739 D58 -2.08270 0.00000 0.00000 0.00002 0.00002 -2.08268 D59 -0.21596 0.00000 0.00000 0.00001 0.00001 -0.21594 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00001 -0.00001 -0.25608 D72 2.69838 -0.00000 -0.00000 -0.00001 -0.00001 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08942 0.00000 0.00000 0.00006 0.00006 -0.08935 D76 3.02494 0.00000 0.00000 0.00006 0.00006 3.02500 D77 1.24998 0.00000 0.00000 0.00005 0.00005 1.25003 D78 -1.91886 0.00000 0.00000 0.00005 0.00005 -1.91880 D79 -2.68624 0.00000 0.00000 0.00005 0.00005 -2.68619 D80 0.42812 0.00000 0.00000 0.00005 0.00005 0.42817 D81 0.00521 -0.00000 -0.00000 -0.00001 -0.00001 0.00520 D82 -3.13556 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00001 -0.00001 -0.00109 D85 3.13883 -0.00000 -0.00000 -0.00005 -0.00005 3.13878 D86 -0.00278 -0.00000 -0.00000 -0.00004 -0.00005 -0.00283 D87 -0.00362 -0.00000 -0.00000 -0.00005 -0.00005 -0.00367 D88 3.13796 0.00000 -0.00000 -0.00004 -0.00004 3.13792 D89 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.357125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736457 5.274812 7.320935 2 9 0 -1.123069 7.876792 3.772185 3 9 0 3.835500 9.718894 3.966023 4 8 0 3.139525 5.676841 4.877744 5 1 0 3.375760 5.429605 3.957690 6 7 0 5.315221 7.409278 0.968766 7 7 0 4.492604 6.003543 2.517625 8 7 0 4.995964 7.113680 3.109364 9 7 0 2.017761 7.547258 8.472104 10 7 0 -0.451024 9.375568 15.436272 11 6 0 4.704397 6.230977 1.235732 12 6 0 5.476639 7.937750 2.169053 13 6 0 4.934631 7.259124 4.554430 14 6 0 3.531366 6.986395 5.059805 15 6 0 2.381330 8.044120 4.921560 16 6 0 1.045423 7.519563 4.568134 17 6 0 0.091966 8.346687 4.105630 18 6 0 0.284458 9.777064 4.191927 19 6 0 1.559821 10.217618 4.181963 20 6 0 2.589995 9.395358 4.385768 21 6 0 3.041224 7.614134 6.291963 22 6 0 2.292287 6.927060 7.364084 23 6 0 1.092850 5.481129 8.897062 24 6 0 1.334521 6.743293 9.357979 25 6 0 0.942941 7.293600 10.668785 26 6 0 0.244921 6.523207 11.605660 27 6 0 -0.115713 7.053207 12.831455 28 6 0 0.219758 8.374875 13.142157 29 6 0 0.916720 9.154810 12.215392 30 6 0 1.272220 8.614016 10.991722 31 6 0 -0.151475 8.928575 14.411395 32 1 0 4.408190 5.522839 0.475151 33 1 0 5.924528 8.892997 2.399411 34 1 0 0.838239 6.466227 4.697980 35 1 0 -0.579183 10.397462 4.425319 36 1 0 3.648599 8.419270 6.691394 37 1 0 0.584177 4.665992 9.389201 38 1 0 -0.023081 5.497355 11.381869 39 1 0 -0.656250 6.448287 13.550012 40 1 0 1.176546 10.179067 12.456463 41 1 0 1.812040 9.211782 10.268462 42 1 0 5.280246 8.255159 4.811180 43 1 0 5.595969 6.520732 5.014196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247934 0.000000 3 F 5.950737 5.293234 0.000000 4 O 2.845946 4.922576 4.201643 0.000000 5 H 3.744688 5.124705 4.313865 0.981546 0.000000 6 N 7.596943 7.037706 4.062936 4.797405 4.076061 7 N 5.585623 6.051345 4.041470 2.740022 1.910637 8 N 5.634105 6.201954 2.977865 2.939053 2.486126 9 N 2.562875 5.662389 5.322119 4.204311 5.168031 10 N 9.352003 11.779172 12.249848 11.749686 12.726851 11 C 6.837588 6.565186 4.513871 4.002517 3.133134 12 C 6.900875 6.791899 3.015777 4.232117 3.728767 13 C 4.671119 6.139149 2.757677 2.414654 2.476553 14 C 3.356177 4.910656 2.958953 1.378991 1.913757 15 C 3.720474 3.691866 2.415063 2.486119 2.958653 16 C 3.618611 2.337415 3.603349 2.806554 3.189206 17 C 4.741197 1.344730 3.989547 4.124542 4.394833 18 C 5.671795 2.401739 3.558696 5.043172 5.339608 19 C 5.857958 3.584032 2.339673 4.857801 5.125720 20 C 5.130558 4.058248 1.353567 3.790961 4.065449 21 C 2.869429 4.874383 3.235875 2.400579 3.214484 22 C 1.743769 5.046621 4.660758 2.909079 3.875539 23 C 1.714926 6.075677 7.056622 4.514653 5.441666 24 C 2.543135 6.206904 6.646975 4.946500 5.920773 25 C 3.989144 7.222991 7.692592 6.401175 7.377797 26 C 4.705533 8.066407 9.026003 7.372918 8.336040 27 C 6.079396 9.152236 10.065479 8.703589 9.673168 28 C 6.767377 9.478800 9.953965 9.170875 10.148370 29 C 6.299370 8.779625 8.768669 8.418919 9.386888 30 C 4.984022 7.642161 7.559868 7.035236 8.002685 31 C 8.196883 10.735131 11.208317 10.596931 11.574287 32 H 7.352852 6.856118 5.488264 4.584327 3.633549 33 H 7.406254 7.251607 2.738689 4.923620 4.573788 34 H 3.017641 2.587184 4.483210 2.439541 2.839300 35 H 6.323632 2.660109 4.490081 6.026420 6.367092 36 H 3.733660 5.620043 3.025162 3.327070 4.060256 37 H 2.444614 6.691397 8.094058 5.282505 6.154458 38 H 4.431330 8.048539 9.365085 7.234496 8.165485 39 H 6.775211 9.892646 11.078156 9.497961 10.455021 40 H 7.123122 9.273909 8.908949 9.031074 9.981136 41 H 4.918674 7.252495 6.638696 6.581630 7.521697 42 H 5.266857 6.498086 2.223533 3.351841 3.512730 43 H 4.665746 6.966129 3.798178 2.600939 2.689998 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197094 6.630515 6.149525 0.000000 10 N 15.697917 14.237326 13.665228 7.611652 0.000000 11 C 1.353798 1.319026 2.091572 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200331 14.602178 13 C 3.608931 2.433197 1.453661 4.892782 12.324735 14 C 4.483031 2.890097 2.442430 3.774831 11.368317 15 C 4.963398 3.794778 3.314526 3.603529 10.970604 16 C 5.585587 4.287885 4.230782 4.023330 11.126568 17 C 6.164498 5.232370 5.153838 4.838788 11.390210 18 C 6.426800 5.895019 5.519406 5.127990 11.275523 19 C 5.684579 5.397191 4.753102 5.074036 11.463508 20 C 4.800758 4.314428 3.553019 4.521179 11.461318 21 C 5.792189 4.352716 3.768341 2.409349 9.945694 22 C 7.090187 5.402078 5.044535 1.299122 8.870240 23 C 9.187167 7.247652 7.169167 2.303245 7.766046 24 C 9.309586 7.570414 7.251795 1.377661 6.860225 25 C 10.640516 8.983639 8.579290 2.458656 5.385783 26 C 11.816792 10.045161 9.752339 3.743103 4.826374 27 C 13.051636 11.345196 10.984168 4.878498 3.505833 28 C 13.232066 11.694491 11.183009 5.072195 2.591196 29 C 12.201651 10.805745 10.184605 4.220038 3.506212 30 C 10.874599 9.433757 8.845837 2.835891 4.827375 31 C 14.591000 13.099048 12.550931 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195389 33 H 2.149284 3.226969 2.128905 7.345165 14.520340 34 H 5.902520 4.280468 4.497729 4.099258 11.199883 35 H 7.457949 6.976306 6.602819 5.589656 11.059013 36 H 6.045344 4.895757 4.043624 2.567287 9.705374 37 H 10.040524 8.017693 8.055519 3.346329 7.734262 38 H 11.856881 9.961047 9.810079 4.102910 5.626887 39 H 13.959574 12.182859 11.891063 5.843220 3.488419 40 H 12.520684 11.278819 10.552384 4.848626 3.489105 41 H 10.099784 8.806458 8.111232 2.457613 5.643983 42 H 3.934575 3.309162 2.068809 4.954523 12.124164 43 H 4.151365 2.778087 2.083261 5.080792 12.382886 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719052 4.143494 2.696358 1.568590 0.000000 16 C 5.114044 5.056297 3.897942 2.589579 1.478078 17 C 5.829842 5.736921 4.983534 3.819727 2.449178 18 C 6.391376 5.868036 5.300523 4.368462 2.816440 19 C 5.870429 4.958938 4.503416 3.885665 2.438437 20 C 4.940317 3.920607 3.176360 2.672752 1.468488 21 C 5.499521 4.799412 2.594232 1.467143 1.580618 22 C 6.622651 6.176564 3.871228 2.616972 2.687318 23 C 8.503029 8.397541 6.064568 4.789230 4.902419 24 C 8.808485 8.382393 6.025027 4.833169 4.740229 25 C 10.210789 9.654781 7.302062 6.185061 5.971838 26 C 11.291932 10.882158 8.500282 7.339175 7.180154 27 C 12.584526 12.072432 9.698325 8.585115 8.353656 28 C 12.902373 12.175175 9.860222 8.844153 8.506469 29 C 11.976987 11.099685 8.855934 7.920910 7.521881 30 C 10.613107 9.796630 7.529124 6.552903 6.196917 31 C 14.298762 13.510452 11.216741 10.236582 9.861761 32 H 1.080594 3.137306 4.464565 4.891817 5.498688 33 H 3.151066 1.079891 2.879852 4.054633 4.431262 34 H 5.195159 5.484123 4.174891 2.766663 2.218302 35 H 7.446427 6.914759 6.345705 5.379086 3.814330 36 H 5.972234 4.901547 2.750715 2.174617 2.208851 37 H 9.268465 9.315102 7.001842 5.728339 5.882289 38 H 11.217457 11.003564 8.619551 7.404041 7.348660 39 H 13.432246 13.013725 10.622424 9.482052 9.285675 40 H 12.407173 11.372999 9.224499 8.393383 7.923653 41 H 9.941887 8.980694 6.798059 5.919336 5.502444 42 H 4.148824 2.668361 1.085107 2.174893 2.908683 43 H 3.893025 3.180726 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411827 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743636 4.085117 3.663985 2.647630 22 C 3.118183 4.180224 4.713436 4.635750 3.879625 23 C 4.785089 5.671949 6.422370 6.699593 6.157466 24 C 4.860945 5.630451 6.082309 6.238015 5.773434 25 C 6.105694 6.701355 6.967846 7.142079 6.826894 26 C 7.152643 7.720034 8.096455 8.395768 8.116370 27 C 8.357523 8.823619 9.067578 9.361337 9.172576 28 C 8.656047 9.037475 9.059632 9.245353 9.128733 29 C 7.821198 8.191552 8.072356 8.128906 8.010039 30 C 6.520103 6.991618 6.968899 7.001933 6.781272 31 C 10.015371 10.325050 10.263892 10.451384 10.404169 32 H 5.661061 6.307478 6.994142 6.625301 5.796134 33 H 5.513197 6.101509 5.983735 4.897222 3.913706 34 H 1.081343 2.108063 3.394761 3.854853 3.427234 35 H 3.307876 2.181358 1.088687 2.160302 3.324074 36 H 3.477676 4.397850 4.405495 3.727505 2.718327 37 H 5.621236 6.458011 7.295515 7.673836 7.171091 38 H 7.187350 7.815087 8.372917 8.753577 8.424252 39 H 9.204208 9.662303 9.976945 10.338238 10.159069 40 H 8.325616 8.618025 8.322258 8.283462 8.230926 41 H 5.995418 6.456589 6.291051 6.174203 5.936750 42 H 4.305101 5.236834 5.259047 4.253084 2.952707 43 H 4.680181 5.869723 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447454 6.306955 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330672 7.342090 9.051066 9.478480 10.911174 33 H 5.010079 6.458023 8.786661 8.608778 9.785542 34 H 2.951545 3.071601 4.320594 4.694534 6.028767 35 H 4.933419 5.378231 6.852920 6.430112 7.136644 36 H 1.084755 2.125744 4.475432 3.908263 4.940380 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650090 3.401975 40 H 6.932313 6.144327 5.894655 4.629265 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759864 4.148382 6.474871 6.207082 7.351759 43 H 3.058584 4.074480 6.036182 6.089164 7.363584 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421195 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452478 3.717528 32 H 11.925677 13.247112 13.642951 12.775556 11.401226 33 H 11.073792 12.194133 12.174541 11.022712 9.774948 34 H 6.933349 8.210237 8.679262 7.984117 6.664273 35 H 8.200384 9.058806 8.984010 8.029143 7.051668 36 H 6.271370 7.330519 7.305564 6.206346 4.917105 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144347 1.083712 2.155336 3.403044 3.867069 40 H 3.867441 3.403168 2.154235 1.083848 2.145694 41 H 3.387093 3.865826 3.390266 2.143684 1.082514 42 H 8.632446 9.740938 9.748234 8.641301 7.375104 43 H 8.490060 9.696204 9.919942 8.982815 7.668602 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461309 4.166536 0.000000 34 H 10.069415 5.609529 6.086293 0.000000 35 H 10.102588 8.014965 6.976100 4.187844 0.000000 36 H 8.619649 6.899853 4.881126 3.960581 5.188688 37 H 6.628214 9.737430 9.759307 5.031198 7.670937 38 H 4.579060 11.772566 11.295530 6.808448 8.527244 39 H 2.673688 14.051939 13.176462 8.977321 9.942934 40 H 2.673785 13.254276 11.195607 8.607770 8.223719 41 H 4.593418 10.782265 8.884601 6.286226 6.423870 42 H 11.050847 5.198770 2.576541 4.790044 6.250701 43 H 11.275556 4.796826 3.545800 4.768538 7.314937 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242911 0.000000 39 H 8.334094 4.693355 2.450718 0.000000 40 H 6.514902 6.336638 4.950988 4.298105 0.000000 41 H 4.098345 4.790089 4.290025 4.949539 2.475246 42 H 2.494877 7.476193 8.882833 10.717927 8.887752 43 H 3.195261 6.906430 8.553845 10.580909 9.396917 41 42 43 41 H 0.000000 42 H 6.536475 0.000000 43 H 7.011931 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203074 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4822698675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000090 -0.000050 0.000036 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2836 2048. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000910 0.000000144 -0.000000557 2 9 0.000000649 0.000002021 -0.000000479 3 9 0.000001434 -0.000000087 0.000000577 4 8 -0.000000333 0.000000248 -0.000000008 5 1 -0.000000377 0.000000189 -0.000000369 6 7 0.000000896 -0.000000188 0.000000874 7 7 -0.000000234 -0.000000195 0.000000204 8 7 0.000000597 -0.000000704 0.000000282 9 7 -0.000000203 -0.000000178 0.000000112 10 7 -0.000000897 -0.000000171 0.000000826 11 6 0.000000622 0.000000390 -0.000000085 12 6 0.000000711 0.000000048 0.000000229 13 6 0.000000447 -0.000000579 0.000000363 14 6 0.000000387 -0.000000823 0.000000042 15 6 0.000000086 0.000000599 0.000000807 16 6 0.000000357 0.000000635 -0.000000260 17 6 0.000000866 0.000001276 -0.000000195 18 6 0.000001195 0.000001543 0.000000074 19 6 0.000001194 0.000000808 0.000000581 20 6 0.000001345 0.000000079 0.000000376 21 6 0.000000061 0.000000100 -0.000000601 22 6 -0.000000645 -0.000000288 -0.000000030 23 6 -0.000001406 -0.000000025 -0.000000537 24 6 -0.000000577 -0.000000157 -0.000000386 25 6 -0.000000774 -0.000000336 -0.000000301 26 6 -0.000001283 -0.000000223 -0.000000401 27 6 -0.000001260 -0.000000696 -0.000000623 28 6 -0.000000589 -0.000000230 -0.000000282 29 6 -0.000000106 -0.000000500 -0.000000128 30 6 -0.000000211 -0.000000197 0.000000107 31 6 -0.000000506 -0.000001029 -0.000000767 32 1 0.000000227 0.000000277 0.000000076 33 1 0.000001331 -0.000000691 0.000000873 34 1 -0.000000070 0.000001042 -0.000000372 35 1 0.000001473 0.000001435 -0.000000037 36 1 0.000000512 -0.000000724 0.000000512 37 1 -0.000001543 0.000000206 -0.000000826 38 1 -0.000001499 0.000000064 -0.000000727 39 1 -0.000001488 -0.000000187 -0.000000634 40 1 0.000000136 -0.000000649 0.000000367 41 1 0.000000038 -0.000000551 0.000000305 42 1 0.000000565 -0.000000804 0.000000597 43 1 -0.000000220 -0.000000892 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001033 RMS 0.000000120 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 66 67 79 80 119 DE= 5.00D-12 DEPred=-4.36D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00197 0.00236 0.00299 0.00792 Eigenvalues --- 0.01088 0.01328 0.01537 0.01619 0.01824 Eigenvalues --- 0.01834 0.01920 0.01943 0.02031 0.02089 Eigenvalues --- 0.02123 0.02141 0.02170 0.02197 0.02203 Eigenvalues --- 0.02213 0.02227 0.02235 0.02351 0.02371 Eigenvalues --- 0.02403 0.02516 0.02568 0.02623 0.02813 Eigenvalues --- 0.02982 0.03636 0.03972 0.05178 0.05320 Eigenvalues --- 0.05593 0.05805 0.06448 0.06578 0.06999 Eigenvalues --- 0.07474 0.08130 0.09154 0.10256 0.12023 Eigenvalues --- 0.13003 0.13947 0.14964 0.15839 0.15890 Eigenvalues --- 0.15914 0.15972 0.16002 0.16015 0.16081 Eigenvalues --- 0.16502 0.17605 0.19460 0.19796 0.21262 Eigenvalues --- 0.21903 0.22135 0.22598 0.22822 0.23856 Eigenvalues --- 0.24063 0.24180 0.24384 0.24695 0.24974 Eigenvalues --- 0.25124 0.25737 0.25923 0.26889 0.27950 Eigenvalues --- 0.29025 0.29635 0.30781 0.31138 0.32397 Eigenvalues --- 0.32945 0.33819 0.34439 0.34975 0.35062 Eigenvalues --- 0.35176 0.35347 0.35382 0.35440 0.35473 Eigenvalues --- 0.35483 0.35556 0.35653 0.35745 0.35914 Eigenvalues --- 0.36034 0.36123 0.36822 0.40470 0.42484 Eigenvalues --- 0.42588 0.42780 0.43785 0.46006 0.46546 Eigenvalues --- 0.46728 0.47503 0.48105 0.48703 0.49115 Eigenvalues --- 0.50386 0.50999 0.51972 0.52414 0.53277 Eigenvalues --- 0.54725 0.56116 0.56398 0.60206 0.60459 Eigenvalues --- 0.64819 0.68043 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.74910145D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20236 0.79764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00001 -0.00000 0.00001 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00001 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00674 0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 -0.00000 0.00000 -0.00000 2.03131 A27 2.15131 -0.00000 -0.00000 0.00000 -0.00000 2.15131 A28 1.94737 -0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00001 -0.00000 0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 0.00000 -0.00000 0.00000 2.08307 A33 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A34 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 0.00000 2.08718 A37 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 -0.00000 -0.00000 -0.00000 2.06116 A39 2.17161 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 -0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 -0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94103 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 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-0.00001 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18739 -0.00000 -0.00001 0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 -0.00002 0.00001 -0.00001 -2.08269 D59 -0.21594 -0.00000 -0.00001 0.00000 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00001 0.00000 -0.00001 -2.56736 D61 2.31307 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25608 0.00000 0.00001 -0.00000 0.00001 -0.25607 D72 2.69838 0.00000 0.00001 -0.00000 0.00001 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00001 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08935 -0.00000 -0.00005 0.00003 -0.00002 -0.08937 D76 3.02500 -0.00000 -0.00005 0.00003 -0.00002 3.02498 D77 1.25003 -0.00000 -0.00004 0.00003 -0.00001 1.25002 D78 -1.91880 -0.00000 -0.00004 0.00003 -0.00001 -1.91882 D79 -2.68619 -0.00000 -0.00004 0.00003 -0.00001 -2.68620 D80 0.42817 -0.00000 -0.00004 0.00003 -0.00001 0.42816 D81 0.00520 0.00000 0.00001 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00001 -0.00001 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00001 3.13970 D84 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D85 3.13878 0.00000 0.00004 0.00002 0.00006 3.13884 D86 -0.00283 0.00000 0.00004 0.00003 0.00006 -0.00277 D87 -0.00367 0.00000 0.00004 0.00003 0.00007 -0.00360 D88 3.13792 -0.00000 0.00003 0.00003 0.00006 3.13798 D89 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D90 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00001 -0.00000 -0.00001 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.404338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736406 5.274826 7.320919 2 9 0 -1.123062 7.876803 3.772144 3 9 0 3.835509 9.718888 3.966025 4 8 0 3.139512 5.676842 4.877742 5 1 0 3.375746 5.429609 3.957686 6 7 0 5.315250 7.409273 0.968783 7 7 0 4.492600 6.003545 2.517630 8 7 0 4.995969 7.113674 3.109377 9 7 0 2.017749 7.547258 8.472104 10 7 0 -0.450979 9.375555 15.436296 11 6 0 4.704409 6.230979 1.235741 12 6 0 5.476663 7.937741 2.169072 13 6 0 4.934626 7.259117 4.554442 14 6 0 3.531357 6.986393 5.059807 15 6 0 2.381325 8.044125 4.921558 16 6 0 1.045420 7.519571 4.568122 17 6 0 0.091971 8.346695 4.105600 18 6 0 0.284466 9.777073 4.191891 19 6 0 1.559831 10.217622 4.181942 20 6 0 2.590000 9.395359 4.385762 21 6 0 3.041209 7.614134 6.291961 22 6 0 2.292262 6.927064 7.364079 23 6 0 1.092804 5.481142 8.897048 24 6 0 1.334500 6.743298 9.357975 25 6 0 0.942933 7.293600 10.668788 26 6 0 0.244971 6.523187 11.605689 27 6 0 -0.115651 7.053183 12.831489 28 6 0 0.219777 8.374867 13.142171 29 6 0 0.916684 9.154821 12.215380 30 6 0 1.272171 8.614031 10.991705 31 6 0 -0.151441 8.928563 14.411415 32 1 0 4.408200 5.522845 0.475156 33 1 0 5.924564 8.892980 2.399436 34 1 0 0.838229 6.466237 4.697972 35 1 0 -0.579177 10.397475 4.425264 36 1 0 3.648590 8.419263 6.691399 37 1 0 0.584114 4.666012 9.389180 38 1 0 -0.022991 5.497320 11.381916 39 1 0 -0.656142 6.448247 13.550067 40 1 0 1.176478 10.179090 12.456436 41 1 0 1.811949 9.211812 10.268425 42 1 0 5.280242 8.255153 4.811194 43 1 0 5.595958 6.520724 5.014214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950734 5.293232 0.000000 4 O 2.845950 4.922572 4.201640 0.000000 5 H 3.744693 5.124692 4.313858 0.981546 0.000000 6 N 7.596948 7.037704 4.062932 4.797407 4.076063 7 N 5.585626 6.051328 4.041459 2.740020 1.910635 8 N 5.634111 6.201949 2.977861 2.939054 2.486127 9 N 2.562875 5.662413 5.322122 4.204313 5.168033 10 N 9.352004 11.779236 12.249856 11.749687 12.726853 11 C 6.837592 6.565173 4.513862 4.002518 3.133134 12 C 6.900882 6.791902 3.015777 4.232120 3.728769 13 C 4.671126 6.139146 2.757674 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958651 16 C 3.618596 2.337415 3.603348 2.806553 3.189200 17 C 4.741184 1.344730 3.989545 4.124540 4.394821 18 C 5.671788 2.401738 3.558695 5.043171 5.339598 19 C 5.857951 3.584032 2.339673 4.857800 5.125711 20 C 5.130552 4.058247 1.353567 3.790960 4.065442 21 C 2.869430 4.874386 3.235874 2.400579 3.214483 22 C 1.743768 5.046627 4.660758 2.909082 3.875541 23 C 1.714926 6.075681 7.056622 4.514657 5.441670 24 C 2.543135 6.206928 6.646978 4.946502 5.920775 25 C 3.989144 7.223030 7.692597 6.401177 7.377799 26 C 4.705533 8.066487 9.026014 7.372919 8.336043 27 C 6.079395 9.152320 10.065490 8.703590 9.673170 28 C 6.767377 9.478855 9.953972 9.170876 10.148371 29 C 6.299370 8.779643 8.768670 8.418921 9.386890 30 C 4.984022 7.642166 7.559867 7.035239 8.002686 31 C 8.196883 10.735191 11.208325 10.596932 11.574289 32 H 7.352854 6.856100 5.488253 4.584327 3.633548 33 H 7.406261 7.251619 2.738700 4.923623 4.573790 34 H 3.017621 2.587184 4.483210 2.439542 2.839298 35 H 6.323629 2.660106 4.490082 6.026422 6.367082 36 H 3.733661 5.620051 3.025166 3.327068 4.060254 37 H 2.444614 6.691392 8.094056 5.282510 6.154463 38 H 4.431329 8.048648 9.365100 7.234496 8.165487 39 H 6.775211 9.892753 11.078171 9.497961 10.455023 40 H 7.123122 9.273906 8.908946 9.031076 9.981137 41 H 4.918675 7.252463 6.638688 6.581634 7.521698 42 H 5.266862 6.498083 2.223530 3.351841 3.512730 43 H 4.665757 6.966127 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630512 6.149523 0.000000 10 N 15.697917 14.237322 13.665222 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602174 13 C 3.608930 2.433198 1.453661 4.892777 12.324722 14 C 4.483033 2.890094 2.442431 3.774831 11.368316 15 C 4.963405 3.794776 3.314530 3.603532 10.970613 16 C 5.585594 4.287879 4.230784 4.023341 11.126594 17 C 6.164497 5.232355 5.153834 4.838810 11.390260 18 C 6.426795 5.895003 5.519402 5.128019 11.275582 19 C 5.684575 5.397177 4.753098 5.074054 11.463548 20 C 4.800758 4.314419 3.553018 4.521188 11.461337 21 C 5.792189 4.352712 3.768341 2.409350 9.945694 22 C 7.090190 5.402077 5.044536 1.299122 8.870240 23 C 9.187172 7.247654 7.169170 2.303245 7.766047 24 C 9.309589 7.570412 7.251794 1.377661 6.860226 25 C 10.640518 8.983637 8.579287 2.458656 5.385783 26 C 11.816795 10.045157 9.752332 3.743103 4.826375 27 C 13.051639 11.345192 10.984160 4.878498 3.505835 28 C 13.232067 11.694488 11.183004 5.072195 2.591197 29 C 12.201650 10.805742 10.184604 4.220038 3.506212 30 C 10.874599 9.433755 8.845838 2.835891 4.827375 31 C 14.591001 13.099044 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195391 33 H 2.149284 3.226969 2.128905 7.345167 14.520336 34 H 5.902532 4.280467 4.497734 4.099262 11.199902 35 H 7.457941 6.976289 6.602815 5.589694 11.059095 36 H 6.045343 4.895752 4.043622 2.567283 9.705369 37 H 10.040529 8.017697 8.055523 3.346329 7.734262 38 H 11.856885 9.961043 9.810070 4.102910 5.626888 39 H 13.959577 12.182855 11.891054 5.843220 3.488421 40 H 12.520683 11.278817 10.552384 4.848626 3.489104 41 H 10.099783 8.806457 8.111236 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124148 43 H 4.151365 2.778093 2.083262 5.080783 12.382863 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719054 4.143503 2.696360 1.568593 0.000000 16 C 5.114043 5.056305 3.897942 2.589579 1.478079 17 C 5.829831 5.736924 4.983532 3.819726 2.449179 18 C 6.391361 5.868036 5.300522 4.368464 2.816441 19 C 5.870417 4.958939 4.503415 3.885667 2.438437 20 C 4.940310 3.920611 3.176359 2.672753 1.468488 21 C 5.499520 4.799414 2.594231 1.467143 1.580615 22 C 6.622652 6.176567 3.871228 2.616972 2.687316 23 C 8.503033 8.397545 6.064570 4.789231 4.902416 24 C 8.808487 8.382395 6.025023 4.833169 4.740231 25 C 10.210790 9.654781 7.302056 6.185061 5.971842 26 C 11.291935 10.882155 8.500267 7.339173 7.180171 27 C 12.584529 12.072429 9.698309 8.585113 8.353673 28 C 12.902374 12.175173 9.860212 8.844152 8.506477 29 C 11.976986 11.099685 8.855931 7.920910 7.521878 30 C 10.613107 9.796631 7.529125 6.552903 6.196910 31 C 14.298763 13.510449 11.216730 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054638 4.431276 34 H 5.195164 5.484134 4.174893 2.766663 2.218302 35 H 7.446410 6.914759 6.345707 5.379090 3.814333 36 H 5.972231 4.901546 2.750711 2.174616 2.208852 37 H 9.268470 9.315107 7.001846 5.728341 5.882284 38 H 11.217461 11.003561 8.619530 7.404039 7.348685 39 H 13.432250 13.013721 10.622403 9.482049 9.285698 40 H 12.407171 11.372999 9.224501 8.393384 7.923643 41 H 9.941885 8.980697 6.798068 5.919338 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180724 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638890 3.743638 4.085124 3.663989 2.647631 22 C 3.118182 4.180230 4.713447 4.635756 3.879627 23 C 4.785085 5.671952 6.422378 6.699596 6.157466 24 C 4.860953 5.630471 6.082334 6.238030 5.773440 25 C 6.105710 6.701386 6.967884 7.142103 6.826905 26 C 7.152681 7.720099 8.096526 8.395816 8.116396 27 C 8.357562 8.823685 9.067653 9.361388 9.172602 28 C 8.656069 9.037518 9.059684 9.245388 9.128749 29 C 7.821200 8.191565 8.072377 8.128918 8.010041 30 C 6.520098 6.991622 6.968909 7.001937 6.781270 31 C 10.015396 10.325097 10.263949 10.451423 10.404187 32 H 5.661058 6.307463 6.994123 6.625285 5.796124 33 H 5.513212 6.101522 5.983747 4.897234 3.913719 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405510 3.727517 2.718334 37 H 5.621229 6.458007 7.295516 7.673835 7.171088 38 H 7.187405 7.815173 8.373009 8.753639 8.424286 39 H 9.204259 9.662387 9.977038 10.338302 10.159104 40 H 8.325606 8.618021 8.322260 8.283459 8.230921 41 H 5.995391 6.456560 6.291025 6.174180 5.936731 42 H 4.305100 5.236831 5.259045 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478481 10.911176 33 H 5.010084 6.458028 8.786667 8.608780 9.785543 34 H 2.951541 3.071596 4.320586 4.694537 6.028776 35 H 4.933431 5.378248 6.852934 6.430148 7.136697 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148381 6.474872 6.207076 7.351750 43 H 3.058582 4.074479 6.036185 6.089156 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642953 12.775555 11.401224 33 H 11.073789 12.194129 12.174539 11.022712 9.774951 34 H 6.933380 8.210267 8.679277 7.984114 6.664263 35 H 8.200477 9.058905 8.984082 8.029178 7.051688 36 H 6.271361 7.330511 7.305558 6.206345 4.917106 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740919 9.748221 8.641297 7.375103 43 H 8.490030 9.696173 9.919922 8.982810 7.668603 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461306 4.166536 0.000000 34 H 10.069433 5.609532 6.086309 0.000000 35 H 10.102666 8.014942 6.976111 4.187845 0.000000 36 H 8.619644 6.899849 4.881129 3.960580 5.188709 37 H 6.628214 9.737435 9.759314 5.031185 7.670944 38 H 4.579060 11.772575 11.295524 6.808496 8.527360 39 H 2.673688 14.051947 13.176456 8.977363 9.943055 40 H 2.673785 13.254272 11.195609 8.607756 8.223730 41 H 4.593418 10.782260 8.884608 6.286197 6.423847 42 H 11.050832 5.198768 2.576539 4.790043 6.250702 43 H 11.275534 4.796830 3.545793 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514905 6.336638 4.950988 4.298106 0.000000 41 H 4.098353 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882809 10.717903 8.887752 43 H 3.195253 6.906437 8.553804 10.580869 9.396921 41 42 43 41 H 0.000000 42 H 6.536484 0.000000 43 H 7.011948 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817682069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000058 0.000037 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2454. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2454. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2674 2478. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000139 -0.000000520 2 9 0.000000712 0.000001937 -0.000000456 3 9 0.000001344 -0.000000059 0.000000705 4 8 -0.000000414 0.000000032 -0.000000217 5 1 -0.000000376 0.000000029 -0.000000250 6 7 0.000000831 -0.000000183 0.000000471 7 7 0.000000171 -0.000000012 0.000000068 8 7 0.000000455 -0.000000391 0.000000569 9 7 -0.000000240 -0.000000300 -0.000000086 10 7 -0.000000623 -0.000000730 -0.000000221 11 6 0.000000391 0.000000144 0.000000019 12 6 0.000000868 -0.000000403 0.000000571 13 6 0.000000169 -0.000000628 0.000000370 14 6 0.000000110 -0.000000113 0.000000131 15 6 0.000000539 0.000000300 0.000000101 16 6 0.000000312 0.000000906 -0.000000213 17 6 0.000000702 0.000001455 -0.000000230 18 6 0.000001320 0.000001197 0.000000153 19 6 0.000001376 0.000000758 0.000000429 20 6 0.000001093 0.000000313 0.000000403 21 6 0.000000115 -0.000000259 0.000000141 22 6 -0.000000293 -0.000000102 -0.000000124 23 6 -0.000001160 0.000000008 -0.000000531 24 6 -0.000000772 -0.000000142 -0.000000287 25 6 -0.000000722 -0.000000268 -0.000000252 26 6 -0.000001183 -0.000000132 -0.000000527 27 6 -0.000001164 -0.000000281 -0.000000505 28 6 -0.000000675 -0.000000489 -0.000000196 29 6 -0.000000232 -0.000000555 0.000000081 30 6 -0.000000248 -0.000000454 0.000000065 31 6 -0.000000753 -0.000000392 0.000000095 32 1 0.000000221 0.000000376 -0.000000035 33 1 0.000001255 -0.000000581 0.000000867 34 1 -0.000000094 0.000000944 -0.000000433 35 1 0.000001534 0.000001538 0.000000093 36 1 0.000000324 -0.000000519 0.000000408 37 1 -0.000001543 0.000000128 -0.000000816 38 1 -0.000001557 -0.000000005 -0.000000764 39 1 -0.000001539 -0.000000176 -0.000000668 40 1 0.000000135 -0.000000686 0.000000363 41 1 0.000000107 -0.000000519 0.000000263 42 1 0.000000617 -0.000000833 0.000000634 43 1 -0.000000133 -0.000000991 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000653 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 0.000000032 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 66 67 79 80 120 DE= -4.41D-11 DEPred=-4.40D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00198 0.00209 0.00317 0.00717 Eigenvalues --- 0.01082 0.01315 0.01537 0.01621 0.01743 Eigenvalues --- 0.01835 0.01888 0.01946 0.01969 0.02077 Eigenvalues --- 0.02122 0.02131 0.02170 0.02193 0.02204 Eigenvalues --- 0.02211 0.02226 0.02235 0.02343 0.02369 Eigenvalues --- 0.02403 0.02500 0.02556 0.02607 0.02708 Eigenvalues --- 0.02982 0.03547 0.03890 0.05249 0.05266 Eigenvalues --- 0.05600 0.05821 0.06440 0.06572 0.06987 Eigenvalues --- 0.07478 0.08338 0.09155 0.10268 0.12046 Eigenvalues --- 0.12990 0.14001 0.14955 0.15840 0.15894 Eigenvalues --- 0.15925 0.15976 0.16003 0.16014 0.16084 Eigenvalues --- 0.16534 0.17635 0.19425 0.19802 0.21247 Eigenvalues --- 0.21891 0.22176 0.22605 0.22827 0.23850 Eigenvalues --- 0.24028 0.24211 0.24396 0.24626 0.24971 Eigenvalues --- 0.25123 0.25779 0.25893 0.26832 0.27945 Eigenvalues --- 0.28981 0.29582 0.30706 0.31139 0.32395 Eigenvalues --- 0.32944 0.33850 0.34439 0.34982 0.35065 Eigenvalues --- 0.35205 0.35368 0.35387 0.35432 0.35480 Eigenvalues --- 0.35481 0.35554 0.35650 0.35740 0.35897 Eigenvalues --- 0.36034 0.36127 0.36894 0.40469 0.42475 Eigenvalues --- 0.42697 0.42874 0.44295 0.46009 0.46530 Eigenvalues --- 0.46661 0.47437 0.48027 0.48532 0.49113 Eigenvalues --- 0.50341 0.50971 0.51890 0.52506 0.53331 Eigenvalues --- 0.54697 0.56106 0.56407 0.60045 0.60551 Eigenvalues --- 0.64845 0.68272 1.29266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.38802871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59719 0.40281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 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0.00000 0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 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0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00001 0.00000 2.69839 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 0.00001 -0.00005 -0.00004 -0.08941 D76 3.02498 -0.00000 0.00001 -0.00004 -0.00004 3.02494 D77 1.25002 -0.00000 0.00001 -0.00004 -0.00003 1.24998 D78 -1.91882 -0.00000 0.00001 -0.00004 -0.00003 -1.91885 D79 -2.68620 -0.00000 0.00000 -0.00004 -0.00003 -2.68623 D80 0.42816 -0.00000 0.00000 -0.00004 -0.00003 0.42812 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00001 0.00001 -3.13556 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00001 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00003 -0.00001 -0.00003 3.13881 D86 -0.00277 -0.00000 -0.00002 -0.00001 -0.00004 -0.00280 D87 -0.00360 -0.00000 -0.00003 -0.00001 -0.00004 -0.00364 D88 3.13798 -0.00000 -0.00003 -0.00002 -0.00004 3.13794 D89 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.070635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736349 5.274850 7.320902 2 9 0 -1.123060 7.876750 3.772059 3 9 0 3.835483 9.718902 3.966027 4 8 0 3.139517 5.676850 4.877752 5 1 0 3.375769 5.429610 3.957703 6 7 0 5.315279 7.409274 0.968807 7 7 0 4.492639 6.003544 2.517658 8 7 0 4.995983 7.113687 3.109401 9 7 0 2.017728 7.547269 8.472103 10 7 0 -0.450881 9.375524 15.436348 11 6 0 4.704457 6.230971 1.235768 12 6 0 5.476670 7.937755 2.169094 13 6 0 4.934618 7.259142 4.554464 14 6 0 3.531345 6.986406 5.059812 15 6 0 2.381302 8.044125 4.921541 16 6 0 1.045410 7.519552 4.568084 17 6 0 0.091960 8.346660 4.105537 18 6 0 0.284434 9.777041 4.191819 19 6 0 1.559794 10.217607 4.181893 20 6 0 2.589969 9.395358 4.385740 21 6 0 3.041174 7.614151 6.291955 22 6 0 2.292227 6.927080 7.364071 23 6 0 1.092757 5.481162 8.897035 24 6 0 1.334473 6.743311 9.357971 25 6 0 0.942928 7.293605 10.668793 26 6 0 0.244925 6.523207 11.605677 27 6 0 -0.115671 7.053194 12.831488 28 6 0 0.219823 8.374855 13.142199 29 6 0 0.916768 9.154795 12.215425 30 6 0 1.272229 8.614014 10.991739 31 6 0 -0.151367 8.928541 14.411456 32 1 0 4.408268 5.522826 0.475187 33 1 0 5.924553 8.893004 2.399454 34 1 0 0.838230 6.466216 4.697938 35 1 0 -0.579222 10.397433 4.425167 36 1 0 3.648541 8.419290 6.691394 37 1 0 0.584063 4.666033 9.389166 38 1 0 -0.023091 5.497360 11.381880 39 1 0 -0.656194 6.448271 13.550052 40 1 0 1.176612 10.179046 12.456504 41 1 0 1.812038 9.211783 10.268472 42 1 0 5.280219 8.255183 4.811212 43 1 0 5.595952 6.520760 5.014251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247894 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845955 4.922569 4.201642 0.000000 5 H 3.744697 5.124687 4.313865 0.981547 0.000000 6 N 7.596947 7.037682 4.062942 4.797404 4.076060 7 N 5.585631 6.051322 4.041474 2.740021 1.910635 8 N 5.634117 6.201940 2.977870 2.939053 2.486126 9 N 2.562875 5.662466 5.322119 4.204312 5.168033 10 N 9.352004 11.779379 12.249861 11.749685 12.726853 11 C 6.837593 6.565159 4.513877 4.002516 3.133132 12 C 6.900884 6.791882 3.015783 4.232117 3.728767 13 C 4.671136 6.139142 2.757675 2.414654 2.476554 14 C 3.356183 4.910653 2.958952 1.378990 1.913756 15 C 3.720454 3.691866 2.415063 2.486122 2.958655 16 C 3.618575 2.337415 3.603349 2.806551 3.189200 17 C 4.741161 1.344730 3.989546 4.124537 4.394819 18 C 5.671767 2.401738 3.558695 5.043171 5.339599 19 C 5.857935 3.584032 2.339673 4.857800 5.125714 20 C 5.130539 4.058246 1.353567 3.790961 4.065446 21 C 2.869431 4.874390 3.235868 2.400579 3.214484 22 C 1.743768 5.046643 4.660753 2.909082 3.875542 23 C 1.714927 6.075695 7.056616 4.514660 5.441673 24 C 2.543135 6.206977 6.646974 4.946502 5.920777 25 C 3.989144 7.223109 7.692595 6.401176 7.377800 26 C 4.705533 8.066537 9.026008 7.372920 8.336045 27 C 6.079395 9.152394 10.065486 8.703590 9.673171 28 C 6.767377 9.478975 9.953974 9.170874 10.148371 29 C 6.299369 8.779791 8.768677 8.418917 9.386888 30 C 4.984021 7.642299 7.559873 7.035235 8.002685 31 C 8.196883 10.735325 11.208329 10.596930 11.574289 32 H 7.352853 6.856086 5.488269 4.584325 3.633547 33 H 7.406263 7.251597 2.738698 4.923620 4.573788 34 H 3.017600 2.587183 4.483212 2.439540 2.839297 35 H 6.323607 2.660104 4.490082 6.026422 6.367082 36 H 3.733666 5.620058 3.025156 3.327068 4.060253 37 H 2.444614 6.691402 8.094051 5.282514 6.154467 38 H 4.431330 8.048652 9.365089 7.234499 8.165491 39 H 6.775212 9.892809 11.078165 9.497963 10.455026 40 H 7.123121 9.274084 8.908958 9.031071 9.981135 41 H 4.918673 7.252620 6.638699 6.581627 7.521695 42 H 5.266872 6.498080 2.223527 3.351841 3.512730 43 H 4.665775 6.966123 3.798175 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149518 0.000000 10 N 15.697913 14.237317 13.665206 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200326 14.602160 13 C 3.608930 2.433198 1.453661 4.892766 12.324693 14 C 4.483030 2.890095 2.442431 3.774829 11.368312 15 C 4.963403 3.794782 3.314533 3.603546 10.970644 16 C 5.585583 4.287881 4.230781 4.023373 11.126665 17 C 6.164481 5.232354 5.153828 4.838855 11.390370 18 C 6.426782 5.895005 5.519400 5.128062 11.275697 19 C 5.684569 5.397184 4.753100 5.074082 11.463624 20 C 4.800758 4.314428 3.553022 4.521201 11.461375 21 C 5.792187 4.352714 3.768341 2.409349 9.945693 22 C 7.090187 5.402079 5.044536 1.299122 8.870240 23 C 9.187171 7.247657 7.169172 2.303245 7.766047 24 C 9.309586 7.570413 7.251791 1.377661 6.860226 25 C 10.640515 8.983636 8.579280 2.458656 5.385783 26 C 11.816793 10.045158 9.752329 3.743103 4.826375 27 C 13.051636 11.345192 10.984154 4.878497 3.505835 28 C 13.232063 11.694483 11.182991 5.072194 2.591197 29 C 12.201646 10.805736 10.184586 4.220037 3.506213 30 C 10.874594 9.433750 8.845822 2.835891 4.827376 31 C 14.590997 13.099039 12.550911 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345158 14.520316 34 H 5.902520 4.280467 4.497730 4.099294 11.199970 35 H 7.457926 6.976290 6.602813 5.589747 11.059244 36 H 6.045341 4.895753 4.043622 2.567274 9.705352 37 H 10.040529 8.017701 8.055526 3.346330 7.734263 38 H 11.856884 9.961048 9.810073 4.102910 5.626888 39 H 13.959575 12.182856 11.891051 5.843220 3.488420 40 H 12.520678 11.278808 10.552362 4.848626 3.489105 41 H 10.099778 8.806449 8.111216 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954504 12.124116 43 H 4.151367 2.778091 2.083262 5.080762 12.382809 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719057 4.143500 2.696362 1.568595 0.000000 16 C 5.114039 5.056295 3.897940 2.589578 1.478079 17 C 5.829822 5.736908 4.983529 3.819726 2.449178 18 C 6.391357 5.868024 5.300522 4.368465 2.816442 19 C 5.870419 4.958932 4.503417 3.885668 2.438438 20 C 4.940316 3.920608 3.176360 2.672754 1.468488 21 C 5.499519 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616973 2.687318 23 C 8.503035 8.397544 6.064572 4.789233 4.902416 24 C 8.808488 8.382390 6.025015 4.833168 4.740240 25 C 10.210791 9.654773 7.302041 6.185059 5.971860 26 C 11.291936 10.882151 8.500260 7.339173 7.180178 27 C 12.584530 12.072422 9.698297 8.585111 8.353686 28 C 12.902374 12.175161 9.860188 8.844148 8.506503 29 C 11.976986 11.099670 8.855899 7.920904 7.521914 30 C 10.613106 9.796618 7.529095 6.552898 6.196944 31 C 14.298764 13.510436 11.216703 10.236577 9.861799 32 H 1.080594 3.137306 4.464565 4.891815 5.498692 33 H 3.151066 1.079891 2.879851 4.054634 4.431269 34 H 5.195158 5.484124 4.174891 2.766663 2.218302 35 H 7.446403 6.914746 6.345709 5.379093 3.814334 36 H 5.972231 4.901544 2.750710 2.174615 2.208851 37 H 9.268472 9.315107 7.001849 5.728343 5.882282 38 H 11.217463 11.003560 8.619534 7.404041 7.348679 39 H 13.432251 13.013716 10.622396 9.482049 9.285706 40 H 12.407170 11.372981 9.224461 8.393376 7.923687 41 H 9.941884 8.980680 6.798030 5.919330 5.502468 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893029 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085129 3.663991 2.647629 22 C 3.118191 4.180243 4.713459 4.635762 3.879627 23 C 4.785090 5.671961 6.422384 6.699597 6.157464 24 C 4.860980 5.630510 6.082371 6.238052 5.773449 25 C 6.105752 6.701448 6.967945 7.142141 6.826923 26 C 7.152704 7.720135 8.096560 8.395834 8.116402 27 C 8.357597 8.823740 9.067707 9.361420 9.172616 28 C 8.656130 9.037611 9.059780 9.245450 9.128779 29 C 7.821278 8.191684 8.072502 8.129003 8.010084 30 C 6.520171 6.991730 6.969023 7.002014 6.781310 31 C 10.015462 10.325200 10.264056 10.451493 10.404222 32 H 5.661055 6.307456 6.994120 6.625289 5.796132 33 H 5.513199 6.101503 5.983730 4.897222 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477681 4.397864 4.405517 3.727520 2.718332 37 H 5.621231 6.458012 7.295519 7.673833 7.171085 38 H 7.187403 7.815173 8.373005 8.753632 8.424278 39 H 9.204284 9.662427 9.977075 10.338322 10.159111 40 H 8.325700 8.618165 8.322416 8.283568 8.230977 41 H 5.995481 6.456693 6.291169 6.174282 5.936785 42 H 4.305099 5.236829 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051071 9.478484 10.911181 33 H 5.010079 6.458024 8.786665 8.608773 9.785532 34 H 2.951544 3.071607 4.320594 4.694566 6.028818 35 H 4.933439 5.378264 6.852944 6.430194 7.136775 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474873 6.207068 7.351734 43 H 3.058581 4.074476 6.036186 6.089141 7.363543 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247122 13.642960 12.775562 11.401230 33 H 11.073782 12.194119 12.174522 11.022691 9.774932 34 H 6.933405 8.210304 8.679336 7.984187 6.664331 35 H 8.200522 9.058975 8.984205 8.029337 7.051831 36 H 6.271356 7.330502 7.305544 6.206325 4.917086 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740905 9.748194 8.641260 7.375070 43 H 8.490017 9.696149 9.919877 8.982751 7.668549 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461287 4.166536 0.000000 34 H 10.069497 5.609527 6.086297 0.000000 35 H 10.102805 8.014936 6.976095 4.187844 0.000000 36 H 8.619628 6.899850 4.881125 3.960583 5.188720 37 H 6.628215 9.737436 9.759313 5.031190 7.670949 38 H 4.579060 11.772576 11.295523 6.808497 8.527359 39 H 2.673688 14.051951 13.176448 8.977391 9.943105 40 H 2.673786 13.254280 11.195583 8.607842 8.223929 41 H 4.593419 10.782266 8.884585 6.286278 6.424025 42 H 11.050802 5.198768 2.576540 4.790042 6.250705 43 H 11.275484 4.796829 3.545798 4.768537 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242911 0.000000 39 H 8.334078 4.693355 2.450719 0.000000 40 H 6.514880 6.336639 4.950989 4.298106 0.000000 41 H 4.098326 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476199 8.882813 10.717894 8.887706 43 H 3.195251 6.906441 8.553811 10.580854 9.396847 41 42 43 41 H 0.000000 42 H 6.536441 0.000000 43 H 7.011879 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203048 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4804698693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000007 -0.000004 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3018 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2792 1242. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000087 -0.000000494 2 9 0.000000546 0.000001848 -0.000000498 3 9 0.000001194 -0.000000155 0.000000745 4 8 -0.000000459 -0.000000134 -0.000000264 5 1 -0.000000402 0.000000124 -0.000000169 6 7 0.000000897 -0.000000041 0.000000379 7 7 0.000000114 -0.000000061 0.000000044 8 7 0.000000350 -0.000000270 0.000000235 9 7 -0.000000299 -0.000000230 -0.000000072 10 7 -0.000000679 -0.000000619 -0.000000095 11 6 0.000000357 0.000000055 0.000000224 12 6 0.000000967 -0.000000491 0.000000726 13 6 0.000000262 -0.000000678 0.000000444 14 6 -0.000000001 0.000000050 0.000000142 15 6 0.000000597 0.000000245 -0.000000110 16 6 0.000000390 0.000000958 -0.000000176 17 6 0.000000758 0.000001360 -0.000000141 18 6 0.000001314 0.000001215 0.000000105 19 6 0.000001665 0.000000717 0.000000376 20 6 0.000001119 0.000000445 0.000000415 21 6 0.000000062 -0.000000313 0.000000390 22 6 -0.000000213 -0.000000117 -0.000000155 23 6 -0.000001110 0.000000028 -0.000000586 24 6 -0.000000740 -0.000000170 -0.000000289 25 6 -0.000000718 -0.000000222 -0.000000236 26 6 -0.000001153 -0.000000175 -0.000000506 27 6 -0.000001143 -0.000000144 -0.000000421 28 6 -0.000000713 -0.000000469 -0.000000138 29 6 -0.000000287 -0.000000552 0.000000172 30 6 -0.000000274 -0.000000464 0.000000049 31 6 -0.000000665 -0.000000607 -0.000000197 32 1 0.000000217 0.000000396 -0.000000061 33 1 0.000001206 -0.000000598 0.000000850 34 1 -0.000000095 0.000000941 -0.000000452 35 1 0.000001487 0.000001625 0.000000165 36 1 0.000000318 -0.000000505 0.000000346 37 1 -0.000001557 0.000000124 -0.000000834 38 1 -0.000001540 -0.000000028 -0.000000758 39 1 -0.000001512 -0.000000192 -0.000000696 40 1 0.000000106 -0.000000700 0.000000319 41 1 0.000000098 -0.000000502 0.000000254 42 1 0.000000608 -0.000000801 0.000000634 43 1 -0.000000093 -0.000000981 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000044 Search for a local minimum. Step number 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 66 67 79 80 121 DE= 3.64D-12 DEPred=-1.07D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00195 0.00217 0.00303 0.00767 Eigenvalues --- 0.01084 0.01384 0.01538 0.01624 0.01820 Eigenvalues --- 0.01833 0.01911 0.01946 0.02023 0.02085 Eigenvalues --- 0.02123 0.02137 0.02170 0.02188 0.02202 Eigenvalues --- 0.02212 0.02228 0.02235 0.02358 0.02374 Eigenvalues --- 0.02411 0.02520 0.02568 0.02635 0.02856 Eigenvalues --- 0.03026 0.03561 0.03890 0.05182 0.05312 Eigenvalues --- 0.05605 0.05808 0.06446 0.06570 0.07013 Eigenvalues --- 0.07475 0.08160 0.09151 0.10311 0.12128 Eigenvalues --- 0.13025 0.14020 0.14996 0.15839 0.15898 Eigenvalues --- 0.15929 0.15979 0.16003 0.16016 0.16083 Eigenvalues --- 0.16528 0.17653 0.19420 0.19826 0.21242 Eigenvalues --- 0.21924 0.22249 0.22583 0.22830 0.23865 Eigenvalues --- 0.24054 0.24229 0.24390 0.24775 0.24979 Eigenvalues --- 0.25137 0.25781 0.26002 0.26852 0.27937 Eigenvalues --- 0.29065 0.29687 0.30788 0.31241 0.32394 Eigenvalues --- 0.32967 0.33807 0.34442 0.34973 0.35058 Eigenvalues --- 0.35208 0.35359 0.35380 0.35432 0.35476 Eigenvalues --- 0.35484 0.35552 0.35657 0.35741 0.35924 Eigenvalues --- 0.36035 0.36124 0.36915 0.40473 0.42553 Eigenvalues --- 0.42694 0.42881 0.44161 0.46013 0.46561 Eigenvalues --- 0.46706 0.47472 0.48088 0.48644 0.49169 Eigenvalues --- 0.50483 0.50978 0.51995 0.52617 0.53614 Eigenvalues --- 0.54659 0.56169 0.56439 0.60039 0.60557 Eigenvalues --- 0.64847 0.68034 1.28175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.63842614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47591 0.52409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 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2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 0.00000 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08941 0.00000 0.00002 0.00001 0.00003 -0.08938 D76 3.02494 0.00000 0.00002 0.00001 0.00003 3.02497 D77 1.24998 0.00000 0.00002 0.00001 0.00003 1.25001 D78 -1.91885 0.00000 0.00002 0.00001 0.00003 -1.91882 D79 -2.68623 0.00000 0.00002 0.00001 0.00003 -2.68620 D80 0.42812 0.00000 0.00002 0.00001 0.00002 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13881 0.00000 0.00002 -0.00000 0.00002 3.13882 D86 -0.00280 0.00000 0.00002 -0.00000 0.00002 -0.00279 D87 -0.00364 0.00000 0.00002 -0.00000 0.00002 -0.00362 D88 3.13794 0.00000 0.00002 -0.00000 0.00002 3.13796 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.804461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736398 5.274830 7.320917 2 9 0 -1.123062 7.876788 3.772121 3 9 0 3.835502 9.718894 3.966028 4 8 0 3.139515 5.676844 4.877746 5 1 0 3.375755 5.429608 3.957692 6 7 0 5.315252 7.409274 0.968788 7 7 0 4.492614 6.003542 2.517639 8 7 0 4.995973 7.113678 3.109382 9 7 0 2.017743 7.547261 8.472103 10 7 0 -0.450956 9.375547 15.436308 11 6 0 4.704421 6.230975 1.235748 12 6 0 5.476659 7.937747 2.169076 13 6 0 4.934624 7.259125 4.554447 14 6 0 3.531355 6.986397 5.059808 15 6 0 2.381319 8.044125 4.921553 16 6 0 1.045417 7.519565 4.568111 17 6 0 0.091968 8.346685 4.105584 18 6 0 0.284456 9.777063 4.191874 19 6 0 1.559820 10.217618 4.181931 20 6 0 2.589991 9.395359 4.385757 21 6 0 3.041201 7.614139 6.291959 22 6 0 2.292255 6.927068 7.364077 23 6 0 1.092798 5.481145 8.897047 24 6 0 1.334495 6.743301 9.357975 25 6 0 0.942932 7.293601 10.668789 26 6 0 0.244951 6.523195 11.605682 27 6 0 -0.115665 7.053189 12.831484 28 6 0 0.219788 8.374864 13.142177 29 6 0 0.916712 9.154812 12.215394 30 6 0 1.272194 8.614024 10.991717 31 6 0 -0.151424 8.928558 14.411424 32 1 0 4.408219 5.522837 0.475165 33 1 0 5.924551 8.892991 2.399437 34 1 0 0.838230 6.466230 4.697961 35 1 0 -0.579190 10.397462 4.425242 36 1 0 3.648576 8.419272 6.691397 37 1 0 0.584110 4.666014 9.389180 38 1 0 -0.023031 5.497336 11.381900 39 1 0 -0.656171 6.448259 13.550056 40 1 0 1.176525 10.179074 12.456459 41 1 0 1.811986 9.211800 10.268443 42 1 0 5.280236 8.255162 4.811198 43 1 0 5.595957 6.520734 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124693 4.313862 0.981547 0.000000 6 N 7.596946 7.037694 4.062937 4.797405 4.076061 7 N 5.585627 6.051329 4.041468 2.740021 1.910636 8 N 5.634111 6.201946 2.977866 2.939053 2.486126 9 N 2.562875 5.662427 5.322119 4.204312 5.168032 10 N 9.352004 11.779272 12.249854 11.749686 12.726852 11 C 6.837591 6.565169 4.513870 4.002517 3.133133 12 C 6.900880 6.791891 3.015778 4.232118 3.728768 13 C 4.671127 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958653 16 C 3.618595 2.337415 3.603349 2.806552 3.189201 17 C 4.741182 1.344730 3.989546 4.124539 4.394823 18 C 5.671785 2.401738 3.558695 5.043171 5.339601 19 C 5.857949 3.584032 2.339673 4.857800 5.125714 20 C 5.130550 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046633 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514657 5.441670 24 C 2.543135 6.206942 6.646975 4.946501 5.920775 25 C 3.989144 7.223051 7.692594 6.401176 7.377799 26 C 4.705533 8.066495 9.026010 7.372919 8.336043 27 C 6.079395 9.152334 10.065486 8.703590 9.673169 28 C 6.767377 9.478886 9.953970 9.170875 10.148371 29 C 6.299369 8.779686 8.768670 8.418919 9.386889 30 C 4.984022 7.642207 7.559867 7.035236 8.002685 31 C 8.196883 10.735225 11.208323 10.596931 11.574288 32 H 7.352853 6.856097 5.488262 4.584326 3.633548 33 H 7.406259 7.251605 2.738695 4.923621 4.573788 34 H 3.017621 2.587183 4.483211 2.439541 2.839298 35 H 6.323625 2.660106 4.490082 6.026421 6.367084 36 H 3.733662 5.620052 3.025160 3.327068 4.060254 37 H 2.444614 6.691402 8.094055 5.282510 6.154463 38 H 4.431330 8.048639 9.365094 7.234496 8.165488 39 H 6.775212 9.892759 11.078166 9.497961 10.455023 40 H 7.123121 9.273960 8.908947 9.031074 9.981136 41 H 4.918674 7.252514 6.638690 6.581631 7.521697 42 H 5.266864 6.498082 2.223529 3.351841 3.512730 43 H 4.665759 6.966126 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149522 0.000000 10 N 15.697915 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892775 12.324715 14 C 4.483030 2.890095 2.442431 3.774831 11.368315 15 C 4.963401 3.794779 3.314530 3.603535 10.970621 16 C 5.585587 4.287881 4.230782 4.023350 11.126613 17 C 6.164489 5.232358 5.153832 4.838821 11.390287 18 C 6.426789 5.895008 5.519402 5.128027 11.275608 19 C 5.684572 5.397183 4.753099 5.074059 11.463564 20 C 4.800756 4.314425 3.553020 4.521190 11.461345 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251793 1.377661 6.860225 25 C 10.640516 8.983638 8.579285 2.458656 5.385783 26 C 11.816793 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345193 10.984159 4.878498 3.505834 28 C 13.232064 11.694487 11.183001 5.072195 2.591197 29 C 12.201648 10.805741 10.184599 4.220037 3.506212 30 C 10.874596 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902523 4.280468 4.497731 4.099272 11.199921 35 H 7.457935 6.976294 6.602815 5.589704 11.059128 36 H 6.045342 4.895754 4.043622 2.567281 9.705364 37 H 10.040527 8.017697 8.055523 3.346330 7.734263 38 H 11.856883 9.961045 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891054 5.843220 3.488421 40 H 12.520681 11.278815 10.552378 4.848626 3.489105 41 H 10.099780 8.806455 8.111229 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124141 43 H 4.151366 2.778091 2.083262 5.080778 12.382850 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114041 5.056298 3.897941 2.589579 1.478079 17 C 5.829829 5.736915 4.983532 3.819726 2.449178 18 C 6.391362 5.868029 5.300522 4.368464 2.816441 19 C 5.870420 4.958934 4.503416 3.885667 2.438437 20 C 4.940313 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064570 4.789232 4.902418 24 C 8.808487 8.382392 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302052 6.185060 5.971847 26 C 11.291935 10.882153 8.500267 7.339173 7.180172 27 C 12.584528 12.072427 9.698307 8.585113 8.353675 28 C 12.902374 12.175169 9.860206 8.844151 8.506484 29 C 11.976986 11.099680 8.855922 7.920908 7.521889 30 C 10.613106 9.796626 7.529116 6.552901 6.196921 31 C 14.298763 13.510445 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195160 5.484126 4.174892 2.766663 2.218302 35 H 7.446410 6.914752 6.345707 5.379090 3.814332 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268469 9.315105 7.001846 5.728341 5.882286 38 H 11.217461 11.003560 8.619533 7.404040 7.348681 39 H 13.432250 13.013719 10.622404 9.482049 9.285698 40 H 12.407171 11.372992 9.224489 8.393381 7.923657 41 H 9.941885 8.980690 6.798056 5.919335 5.502439 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713449 4.635757 3.879627 23 C 4.785090 5.671957 6.422381 6.699597 6.157467 24 C 4.860961 5.630482 6.082343 6.238035 5.773442 25 C 6.105722 6.701402 6.967898 7.142111 6.826909 26 C 7.152685 7.720103 8.096528 8.395815 8.116394 27 C 8.357569 8.823695 9.067660 9.361390 9.172603 28 C 8.656085 9.037541 9.059706 9.245401 9.128755 29 C 7.821224 8.191600 8.072411 8.128941 8.010053 30 C 6.520121 6.991654 6.968941 7.001959 6.781281 31 C 10.015413 10.325123 10.263974 10.451438 10.404194 32 H 5.661057 6.307462 6.994125 6.625290 5.796129 33 H 5.513202 6.101509 5.983735 4.897224 3.913711 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405509 3.727515 2.718331 37 H 5.621234 6.458013 7.295520 7.673836 7.171089 38 H 7.187400 7.815164 8.372997 8.753630 8.424279 39 H 9.204262 9.662390 9.977038 10.338300 10.159101 40 H 8.325636 8.618064 8.322305 8.283490 8.230937 41 H 5.995421 6.456603 6.291070 6.174212 5.936749 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010080 6.458025 8.786664 8.608776 9.785538 34 H 2.951543 3.071602 4.320593 4.694548 6.028789 35 H 4.933431 5.378251 6.852937 6.430158 7.136714 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351747 43 H 3.058582 4.074478 6.036183 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247118 13.642955 12.775557 11.401226 33 H 11.073786 12.194125 12.174533 11.022705 9.774944 34 H 6.933386 8.210277 8.679294 7.984137 6.664286 35 H 8.200480 9.058914 8.984109 8.029220 7.051727 36 H 6.271361 7.330509 7.305554 6.206339 4.917100 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740918 9.748214 8.641287 7.375093 43 H 8.490029 9.696170 9.919911 8.982793 7.668587 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069451 5.609529 6.086299 0.000000 35 H 10.102697 8.014944 6.976100 4.187844 0.000000 36 H 8.619640 6.899850 4.881126 3.960581 5.188709 37 H 6.628214 9.737434 9.759311 5.031192 7.670948 38 H 4.579060 11.772574 11.295523 6.808493 8.527346 39 H 2.673688 14.051947 13.176453 8.977369 9.943055 40 H 2.673785 13.254275 11.195600 8.607784 8.223787 41 H 4.593418 10.782262 8.884599 6.286226 6.423902 42 H 11.050825 5.198769 2.576540 4.790043 6.250703 43 H 11.275522 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634699 2.242911 0.000000 39 H 8.334083 4.693355 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098344 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882813 10.717904 8.887739 43 H 3.195254 6.906435 8.553811 10.580869 9.396899 41 42 43 41 H 0.000000 42 H 6.536470 0.000000 43 H 7.011926 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814101198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000012 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2463 1664. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000000088 -0.000000538 2 9 0.000000597 0.000001912 -0.000000477 3 9 0.000001435 -0.000000042 0.000000624 4 8 -0.000000412 0.000000007 -0.000000249 5 1 -0.000000381 0.000000100 -0.000000219 6 7 0.000000923 -0.000000044 0.000000475 7 7 0.000000035 -0.000000090 0.000000088 8 7 0.000000427 -0.000000392 0.000000363 9 7 -0.000000206 -0.000000247 0.000000041 10 7 -0.000000690 -0.000000583 0.000000042 11 6 0.000000385 0.000000095 0.000000166 12 6 0.000000897 -0.000000343 0.000000568 13 6 0.000000296 -0.000000607 0.000000368 14 6 0.000000077 -0.000000220 0.000000124 15 6 0.000000403 0.000000205 0.000000193 16 6 0.000000387 0.000000871 -0.000000173 17 6 0.000000808 0.000001329 -0.000000184 18 6 0.000001255 0.000001322 0.000000122 19 6 0.000001355 0.000000889 0.000000380 20 6 0.000001131 0.000000206 0.000000508 21 6 0.000000091 -0.000000171 0.000000079 22 6 -0.000000363 -0.000000167 -0.000000122 23 6 -0.000001150 0.000000039 -0.000000591 24 6 -0.000000745 -0.000000126 -0.000000317 25 6 -0.000000725 -0.000000261 -0.000000254 26 6 -0.000001179 -0.000000158 -0.000000536 27 6 -0.000001191 -0.000000318 -0.000000478 28 6 -0.000000686 -0.000000442 -0.000000177 29 6 -0.000000202 -0.000000506 0.000000073 30 6 -0.000000254 -0.000000448 0.000000050 31 6 -0.000000679 -0.000000588 -0.000000181 32 1 0.000000230 0.000000358 -0.000000035 33 1 0.000001240 -0.000000617 0.000000866 34 1 -0.000000071 0.000001009 -0.000000436 35 1 0.000001530 0.000001535 0.000000083 36 1 0.000000370 -0.000000543 0.000000417 37 1 -0.000001558 0.000000146 -0.000000826 38 1 -0.000001555 0.000000002 -0.000000761 39 1 -0.000001528 -0.000000177 -0.000000676 40 1 0.000000136 -0.000000696 0.000000356 41 1 0.000000095 -0.000000520 0.000000267 42 1 0.000000594 -0.000000828 0.000000631 43 1 -0.000000124 -0.000000978 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000652 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 0.000000028 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 66 67 79 80 122 DE= -3.64D-12 DEPred=-1.80D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00198 0.00218 0.00321 0.00748 Eigenvalues --- 0.01086 0.01332 0.01539 0.01624 0.01768 Eigenvalues --- 0.01835 0.01897 0.01945 0.01989 0.02089 Eigenvalues --- 0.02122 0.02131 0.02170 0.02196 0.02209 Eigenvalues --- 0.02211 0.02225 0.02235 0.02337 0.02373 Eigenvalues --- 0.02405 0.02508 0.02558 0.02613 0.02736 Eigenvalues --- 0.02963 0.03586 0.03959 0.05223 0.05263 Eigenvalues --- 0.05605 0.05838 0.06444 0.06566 0.06983 Eigenvalues --- 0.07476 0.08300 0.09179 0.10330 0.12082 Eigenvalues --- 0.13003 0.14039 0.14959 0.15841 0.15891 Eigenvalues --- 0.15936 0.15992 0.16004 0.16015 0.16085 Eigenvalues --- 0.16520 0.17621 0.19367 0.19784 0.21252 Eigenvalues --- 0.21896 0.22203 0.22578 0.22837 0.23841 Eigenvalues --- 0.24033 0.24184 0.24393 0.24600 0.24975 Eigenvalues --- 0.25134 0.25776 0.25921 0.26794 0.27924 Eigenvalues --- 0.28972 0.29644 0.30707 0.31127 0.32384 Eigenvalues --- 0.32949 0.33869 0.34441 0.34973 0.35065 Eigenvalues --- 0.35217 0.35372 0.35378 0.35429 0.35474 Eigenvalues --- 0.35482 0.35556 0.35653 0.35734 0.35893 Eigenvalues --- 0.36034 0.36124 0.36916 0.40452 0.42524 Eigenvalues --- 0.42663 0.42828 0.44213 0.46015 0.46541 Eigenvalues --- 0.46704 0.47488 0.48085 0.48541 0.49134 Eigenvalues --- 0.50394 0.50932 0.51963 0.52527 0.53283 Eigenvalues --- 0.54682 0.56113 0.56408 0.60072 0.60539 Eigenvalues --- 0.64844 0.68246 1.30320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.21253236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63414 0.36586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 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-0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00001 -0.00000 -0.00001 -0.08939 D76 3.02497 -0.00000 -0.00001 -0.00000 -0.00001 3.02496 D77 1.25001 -0.00000 -0.00001 -0.00000 -0.00001 1.25000 D78 -1.91882 -0.00000 -0.00001 -0.00000 -0.00001 -1.91883 D79 -2.68620 -0.00000 -0.00001 -0.00000 -0.00001 -2.68622 D80 0.42815 -0.00000 -0.00001 -0.00000 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13882 -0.00000 -0.00001 0.00000 -0.00001 3.13882 D86 -0.00279 -0.00000 -0.00001 0.00000 -0.00001 -0.00279 D87 -0.00362 -0.00000 -0.00001 0.00000 -0.00001 -0.00363 D88 3.13796 -0.00000 -0.00001 0.00000 -0.00001 3.13795 D89 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.053614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274839 7.320910 2 9 0 -1.123061 7.876771 3.772098 3 9 0 3.835494 9.718896 3.966027 4 8 0 3.139516 5.676846 4.877749 5 1 0 3.375760 5.429609 3.957697 6 7 0 5.315263 7.409274 0.968795 7 7 0 4.492622 6.003544 2.517646 8 7 0 4.995976 7.113682 3.109389 9 7 0 2.017739 7.547264 8.472104 10 7 0 -0.450928 9.375538 15.436323 11 6 0 4.704434 6.230975 1.235756 12 6 0 5.476665 7.937750 2.169083 13 6 0 4.934622 7.259132 4.554454 14 6 0 3.531351 6.986401 5.059810 15 6 0 2.381312 8.044124 4.921548 16 6 0 1.045415 7.519559 4.568101 17 6 0 0.091965 8.346674 4.105565 18 6 0 0.284448 9.777054 4.191852 19 6 0 1.559809 10.217613 4.181915 20 6 0 2.589982 9.395358 4.385750 21 6 0 3.041191 7.614144 6.291958 22 6 0 2.292244 6.927073 7.364075 23 6 0 1.092781 5.481153 8.897042 24 6 0 1.334487 6.743305 9.357974 25 6 0 0.942931 7.293603 10.668791 26 6 0 0.244941 6.523200 11.605680 27 6 0 -0.115667 7.053191 12.831486 28 6 0 0.219801 8.374860 13.142186 29 6 0 0.916734 9.154806 12.215407 30 6 0 1.272208 8.614020 10.991726 31 6 0 -0.151403 8.928552 14.411436 32 1 0 4.408236 5.522834 0.475173 33 1 0 5.924554 8.892995 2.399444 34 1 0 0.838231 6.466224 4.697952 35 1 0 -0.579203 10.397450 4.425213 36 1 0 3.648562 8.419280 6.691396 37 1 0 0.584089 4.666023 9.389174 38 1 0 -0.023054 5.497346 11.381892 39 1 0 -0.656180 6.448263 13.550054 40 1 0 1.176559 10.179063 12.456477 41 1 0 1.812007 9.211793 10.268456 42 1 0 5.280230 8.255170 4.811203 43 1 0 5.595956 6.520744 5.014233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981546 0.000000 6 N 7.596947 7.037690 4.062938 4.797406 4.076062 7 N 5.585628 6.051324 4.041468 2.740021 1.910636 8 N 5.634113 6.201943 2.977866 2.939054 2.486127 9 N 2.562875 5.662443 5.322119 4.204312 5.168032 10 N 9.352004 11.779313 12.249858 11.749685 12.726852 11 C 6.837592 6.565164 4.513871 4.002517 3.133134 12 C 6.900882 6.791889 3.015780 4.232118 3.728768 13 C 4.671131 6.139144 2.757675 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958652 16 C 3.618585 2.337415 3.603349 2.806552 3.189199 17 C 4.741172 1.344730 3.989546 4.124539 4.394820 18 C 5.671776 2.401738 3.558695 5.043171 5.339598 19 C 5.857942 3.584032 2.339673 4.857800 5.125713 20 C 5.130545 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046637 4.660755 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514658 5.441671 24 C 2.543135 6.206956 6.646975 4.946501 5.920775 25 C 3.989144 7.223073 7.692595 6.401176 7.377799 26 C 4.705533 8.066511 9.026010 7.372919 8.336043 27 C 6.079395 9.152357 10.065487 8.703589 9.673170 28 C 6.767377 9.478920 9.953972 9.170874 10.148370 29 C 6.299369 8.779727 8.768673 8.418918 9.386888 30 C 4.984022 7.642243 7.559870 7.035236 8.002685 31 C 8.196883 10.735264 11.208326 10.596930 11.574288 32 H 7.352853 6.856091 5.488263 4.584326 3.633548 33 H 7.406261 7.251605 2.738698 4.923621 4.573789 34 H 3.017611 2.587183 4.483211 2.439541 2.839296 35 H 6.323616 2.660105 4.490082 6.026421 6.367082 36 H 3.733664 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282511 6.154464 38 H 4.431330 8.048643 9.365092 7.234497 8.165488 39 H 6.775211 9.892777 11.078166 9.497961 10.455023 40 H 7.123121 9.274009 8.908953 9.031073 9.981135 41 H 4.918674 7.252556 6.638694 6.581630 7.521696 42 H 5.266867 6.498081 2.223529 3.351841 3.512730 43 H 4.665767 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149520 0.000000 10 N 15.697915 14.237319 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892771 12.324707 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603540 10.970631 16 C 5.585586 4.287879 4.230781 4.023360 11.126633 17 C 6.164486 5.232354 5.153830 4.838835 11.390319 18 C 6.426786 5.895004 5.519400 5.128042 11.275643 19 C 5.684571 5.397181 4.753098 5.074070 11.463588 20 C 4.800757 4.314424 3.553020 4.521195 11.461357 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694486 11.182997 5.072195 2.591197 29 C 12.201648 10.805739 10.184594 4.220037 3.506212 30 C 10.874596 9.433752 8.845829 2.835891 4.827376 31 C 14.590999 13.099042 12.550917 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345161 14.520325 34 H 5.902523 4.280465 4.497730 4.099282 11.199940 35 H 7.457932 6.976290 6.602813 5.589722 11.059173 36 H 6.045342 4.895754 4.043622 2.567278 9.705360 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856884 9.961046 9.810072 4.102910 5.626888 39 H 13.959576 12.182856 11.891053 5.843220 3.488421 40 H 12.520680 11.278812 10.552372 4.848626 3.489105 41 H 10.099780 8.806453 8.111224 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954510 12.124132 43 H 4.151366 2.778091 2.083262 5.080772 12.382835 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438438 20 C 4.940313 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025019 4.833169 4.740237 25 C 10.210790 9.654777 7.302048 6.185059 5.971853 26 C 11.291935 10.882153 8.500264 7.339173 7.180175 27 C 12.584529 12.072426 9.698304 8.585112 8.353680 28 C 12.902374 12.175166 9.860199 8.844150 8.506492 29 C 11.976986 11.099677 8.855914 7.920907 7.521900 30 C 10.613107 9.796623 7.529108 6.552900 6.196931 31 C 14.298763 13.510442 11.216716 10.236579 9.861786 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882283 38 H 11.217461 11.003560 8.619534 7.404040 7.348680 39 H 13.432250 13.013718 10.622401 9.482049 9.285701 40 H 12.407171 11.372989 9.224479 8.393380 7.923670 41 H 9.941885 8.980687 6.798046 5.919333 5.502452 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647629 22 C 3.118188 4.180237 4.713453 4.635759 3.879627 23 C 4.785089 5.671957 6.422381 6.699596 6.157465 24 C 4.860969 5.630493 6.082354 6.238042 5.773445 25 C 6.105734 6.701420 6.967917 7.142124 6.826915 26 C 7.152693 7.720115 8.096540 8.395823 8.116397 27 C 8.357580 8.823712 9.067678 9.361402 9.172608 28 C 8.656103 9.037569 9.059735 9.245421 9.128765 29 C 7.821246 8.191633 8.072448 8.128966 8.010066 30 C 6.520141 6.991685 6.968974 7.001981 6.781293 31 C 10.015433 10.325153 10.264006 10.451461 10.404206 32 H 5.661054 6.307458 6.994120 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621231 6.458011 7.295517 7.673834 7.171086 38 H 7.187401 7.815167 8.373000 8.753631 8.424279 39 H 9.204270 9.662404 9.977052 10.338309 10.159105 40 H 8.325662 8.618104 8.322350 8.283522 8.230954 41 H 5.995446 6.456639 6.291110 6.174241 5.936764 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785536 34 H 2.951543 3.071604 4.320592 4.694555 6.028801 35 H 4.933434 5.378256 6.852938 6.430172 7.136738 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207072 7.351742 43 H 3.058582 4.074478 6.036185 6.089148 7.363557 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642957 12.775559 11.401228 33 H 11.073785 12.194123 12.174530 11.022701 9.774940 34 H 6.933393 8.210287 8.679311 7.984157 6.664304 35 H 8.200496 9.058938 8.984147 8.029266 7.051768 36 H 6.271359 7.330506 7.305550 6.206334 4.917095 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740913 9.748207 8.641277 7.375085 43 H 8.490025 9.696163 9.919899 8.982777 7.668573 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069469 5.609527 6.086300 0.000000 35 H 10.102739 8.014938 6.976100 4.187844 0.000000 36 H 8.619636 6.899850 4.881126 3.960582 5.188712 37 H 6.628214 9.737435 9.759313 5.031190 7.670946 38 H 4.579060 11.772574 11.295524 6.808494 8.527351 39 H 2.673688 14.051948 13.176452 8.977377 9.943074 40 H 2.673785 13.254277 11.195595 8.607808 8.223843 41 H 4.593419 10.782264 8.884594 6.286247 6.423951 42 H 11.050817 5.198768 2.576540 4.790043 6.250704 43 H 11.275508 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634698 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514890 6.336638 4.950988 4.298106 0.000000 41 H 4.098337 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882813 10.717900 8.887727 43 H 3.195254 6.906439 8.553812 10.580864 9.396880 41 42 43 41 H 0.000000 42 H 6.536459 0.000000 43 H 7.011909 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203057 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811034728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2821 105. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000941 0.000000040 -0.000000504 2 9 0.000000650 0.000001927 -0.000000446 3 9 0.000001265 -0.000000114 0.000000702 4 8 -0.000000421 -0.000000000 -0.000000213 5 1 -0.000000373 0.000000102 -0.000000225 6 7 0.000000858 -0.000000075 0.000000455 7 7 0.000000092 -0.000000051 0.000000089 8 7 0.000000435 -0.000000393 0.000000366 9 7 -0.000000370 -0.000000230 -0.000000028 10 7 -0.000000681 -0.000000649 -0.000000159 11 6 0.000000375 0.000000130 0.000000145 12 6 0.000000911 -0.000000411 0.000000622 13 6 0.000000257 -0.000000637 0.000000370 14 6 0.000000080 -0.000000160 0.000000057 15 6 0.000000556 0.000000354 0.000000110 16 6 0.000000339 0.000000888 -0.000000213 17 6 0.000000684 0.000001357 -0.000000219 18 6 0.000001311 0.000001291 0.000000153 19 6 0.000001541 0.000000695 0.000000467 20 6 0.000001110 0.000000388 0.000000323 21 6 0.000000113 -0.000000238 0.000000164 22 6 -0.000000345 -0.000000145 -0.000000076 23 6 -0.000001141 0.000000052 -0.000000568 24 6 -0.000000693 -0.000000148 -0.000000301 25 6 -0.000000714 -0.000000256 -0.000000251 26 6 -0.000001138 -0.000000159 -0.000000535 27 6 -0.000001172 -0.000000370 -0.000000499 28 6 -0.000000686 -0.000000473 -0.000000243 29 6 -0.000000223 -0.000000479 0.000000009 30 6 -0.000000266 -0.000000472 0.000000029 31 6 -0.000000734 -0.000000457 0.000000139 32 1 0.000000212 0.000000375 -0.000000042 33 1 0.000001248 -0.000000599 0.000000857 34 1 -0.000000093 0.000000929 -0.000000430 35 1 0.000001500 0.000001568 0.000000121 36 1 0.000000372 -0.000000543 0.000000401 37 1 -0.000001537 0.000000143 -0.000000829 38 1 -0.000001513 -0.000000009 -0.000000738 39 1 -0.000001508 -0.000000187 -0.000000647 40 1 0.000000088 -0.000000667 0.000000347 41 1 0.000000073 -0.000000511 0.000000259 42 1 0.000000600 -0.000000820 0.000000632 43 1 -0.000000119 -0.000000986 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000055 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 67 79 80 123 DE= 2.27D-12 DEPred=-5.05D-12 R=-4.50D-01 Trust test=-4.50D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00148 0.00205 0.00281 0.00656 Eigenvalues --- 0.01116 0.01249 0.01529 0.01640 0.01783 Eigenvalues --- 0.01830 0.01896 0.01945 0.01962 0.02045 Eigenvalues --- 0.02122 0.02131 0.02169 0.02181 0.02203 Eigenvalues --- 0.02215 0.02223 0.02235 0.02346 0.02372 Eigenvalues --- 0.02421 0.02505 0.02558 0.02613 0.02793 Eigenvalues --- 0.02960 0.03556 0.03831 0.04984 0.05252 Eigenvalues --- 0.05604 0.05750 0.06431 0.06562 0.06864 Eigenvalues --- 0.07493 0.07910 0.09142 0.10384 0.11754 Eigenvalues --- 0.13033 0.14104 0.14683 0.15834 0.15882 Eigenvalues --- 0.15936 0.15976 0.16004 0.16016 0.16080 Eigenvalues --- 0.16449 0.17640 0.19357 0.19795 0.21242 Eigenvalues --- 0.21835 0.22237 0.22524 0.22835 0.23754 Eigenvalues --- 0.24034 0.24088 0.24377 0.24756 0.24979 Eigenvalues --- 0.25140 0.25596 0.25935 0.26803 0.27928 Eigenvalues --- 0.28895 0.29696 0.30793 0.31203 0.32450 Eigenvalues --- 0.32958 0.33791 0.34396 0.34974 0.35021 Eigenvalues --- 0.35143 0.35262 0.35380 0.35433 0.35479 Eigenvalues --- 0.35505 0.35551 0.35652 0.35707 0.35895 Eigenvalues --- 0.36037 0.36098 0.36596 0.40327 0.41654 Eigenvalues --- 0.42550 0.42752 0.44025 0.46009 0.46592 Eigenvalues --- 0.46798 0.47383 0.48125 0.48588 0.49120 Eigenvalues --- 0.50555 0.51029 0.52021 0.52703 0.53537 Eigenvalues --- 0.54633 0.56105 0.56457 0.59891 0.60137 Eigenvalues --- 0.64819 0.66562 1.23646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.85639919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22246 0.77754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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-2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00001 0.00000 -0.08939 D76 3.02496 0.00000 0.00001 -0.00001 0.00000 3.02496 D77 1.25000 0.00000 0.00001 -0.00001 0.00000 1.25000 D78 -1.91883 0.00000 0.00001 -0.00001 0.00000 -1.91883 D79 -2.68622 0.00000 0.00001 -0.00001 0.00000 -2.68621 D80 0.42814 0.00000 0.00001 -0.00001 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13882 0.00000 0.00000 0.00000 0.00001 3.13882 D86 -0.00279 0.00000 0.00000 0.00000 0.00001 -0.00278 D87 -0.00363 0.00000 0.00000 0.00000 0.00001 -0.00362 D88 3.13795 0.00000 0.00001 0.00000 0.00001 3.13796 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-8.256033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274837 7.320912 2 9 0 -1.123061 7.876778 3.772107 3 9 0 3.835498 9.718894 3.966025 4 8 0 3.139516 5.676845 4.877748 5 1 0 3.375757 5.429610 3.957694 6 7 0 5.315261 7.409274 0.968793 7 7 0 4.492615 6.003546 2.517643 8 7 0 4.995975 7.113680 3.109387 9 7 0 2.017743 7.547262 8.472105 10 7 0 -0.450939 9.375543 15.436317 11 6 0 4.704427 6.230977 1.235753 12 6 0 5.476666 7.937748 2.169080 13 6 0 4.934623 7.259129 4.554452 14 6 0 3.531353 6.986399 5.059810 15 6 0 2.381315 8.044124 4.921551 16 6 0 1.045416 7.519561 4.568105 17 6 0 0.091967 8.346678 4.105572 18 6 0 0.284452 9.777057 4.191859 19 6 0 1.559814 10.217615 4.181921 20 6 0 2.589986 9.395358 4.385752 21 6 0 3.041195 7.614142 6.291959 22 6 0 2.292248 6.927071 7.364076 23 6 0 1.092784 5.481151 8.897043 24 6 0 1.334490 6.743303 9.357974 25 6 0 0.942932 7.293602 10.668791 26 6 0 0.244949 6.523196 11.605683 27 6 0 -0.115663 7.053189 12.831487 28 6 0 0.219796 8.374862 13.142183 29 6 0 0.916723 9.154809 12.215401 30 6 0 1.272200 8.614023 10.991721 31 6 0 -0.151411 8.928554 14.411432 32 1 0 4.408225 5.522838 0.475170 33 1 0 5.924560 8.892991 2.399443 34 1 0 0.838230 6.466227 4.697957 35 1 0 -0.579197 10.397454 4.425221 36 1 0 3.648568 8.419276 6.691397 37 1 0 0.584091 4.666021 9.389174 38 1 0 -0.023038 5.497339 11.381898 39 1 0 -0.656171 6.448259 13.550058 40 1 0 1.176541 10.179069 12.456468 41 1 0 1.811994 9.211798 10.268449 42 1 0 5.280232 8.255167 4.811201 43 1 0 5.595957 6.520741 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247907 0.000000 3 F 5.950730 5.293231 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124689 4.313860 0.981547 0.000000 6 N 7.596947 7.037692 4.062936 4.797406 4.076061 7 N 5.585627 6.051322 4.041464 2.740020 1.910635 8 N 5.634113 6.201944 2.977864 2.939053 2.486127 9 N 2.562875 5.662439 5.322121 4.204312 5.168032 10 N 9.352004 11.779298 12.249858 11.749686 12.726853 11 C 6.837591 6.565162 4.513866 4.002516 3.133133 12 C 6.900883 6.791892 3.015779 4.232119 3.728769 13 C 4.671131 6.139144 2.757674 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958652 16 C 3.618586 2.337415 3.603348 2.806553 3.189199 17 C 4.741173 1.344730 3.989545 4.124539 4.394819 18 C 5.671778 2.401738 3.558695 5.043172 5.339598 19 C 5.857943 3.584031 2.339673 4.857800 5.125711 20 C 5.130546 4.058246 1.353567 3.790961 4.065443 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046635 4.660756 2.909082 3.875541 23 C 1.714927 6.075687 7.056619 4.514658 5.441671 24 C 2.543135 6.206951 6.646976 4.946502 5.920776 25 C 3.989144 7.223066 7.692597 6.401177 7.377799 26 C 4.705533 8.066508 9.026012 7.372919 8.336043 27 C 6.079395 9.152351 10.065489 8.703590 9.673170 28 C 6.767377 9.478907 9.953973 9.170875 10.148371 29 C 6.299369 8.779710 8.768674 8.418919 9.386889 30 C 4.984022 7.642227 7.559870 7.035237 8.002685 31 C 8.196883 10.735249 11.208327 10.596931 11.574288 32 H 7.352852 6.856088 5.488258 4.584325 3.633547 33 H 7.406263 7.251610 2.738700 4.923622 4.573790 34 H 3.017611 2.587183 4.483211 2.439542 2.839296 35 H 6.323618 2.660105 4.490082 6.026422 6.367081 36 H 3.733663 5.620054 3.025161 3.327068 4.060254 37 H 2.444614 6.691396 8.094054 5.282512 6.154465 38 H 4.431330 8.048647 9.365095 7.234497 8.165489 39 H 6.775211 9.892774 11.078168 9.497962 10.455024 40 H 7.123122 9.273987 8.908952 9.031074 9.981136 41 H 4.918674 7.252536 6.638694 6.581631 7.521697 42 H 5.266867 6.498081 2.223528 3.351841 3.512731 43 H 4.665766 6.966125 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630511 6.149521 0.000000 10 N 15.697915 14.237319 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602169 13 C 3.608930 2.433198 1.453661 4.892772 12.324711 14 C 4.483031 2.890093 2.442431 3.774830 11.368314 15 C 4.963403 3.794776 3.314530 3.603538 10.970626 16 C 5.585587 4.287876 4.230782 4.023357 11.126625 17 C 6.164488 5.232351 5.153830 4.838831 11.390307 18 C 6.426787 5.895001 5.519400 5.128039 11.275631 19 C 5.684571 5.397177 4.753097 5.074068 11.463580 20 C 4.800756 4.314420 3.553019 4.521195 11.461353 21 C 5.792188 4.352712 3.768341 2.409349 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187171 7.247654 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983636 8.579284 2.458656 5.385783 26 C 11.816794 10.045157 9.752331 3.743103 4.826376 27 C 13.051637 11.345191 10.984158 4.878498 3.505835 28 C 13.232065 11.694485 11.182999 5.072195 2.591197 29 C 12.201648 10.805738 10.184596 4.220037 3.506212 30 C 10.874597 9.433752 8.845831 2.835891 4.827375 31 C 14.590999 13.099041 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588578 16.195393 33 H 2.149283 3.226969 2.128905 7.345164 14.520329 34 H 5.902525 4.280464 4.497732 4.099278 11.199931 35 H 7.457933 6.976286 6.602813 5.589719 11.059158 36 H 6.045343 4.895753 4.043622 2.567279 9.705361 37 H 10.040529 8.017698 8.055525 3.346330 7.734263 38 H 11.856884 9.961044 9.810071 4.102910 5.626888 39 H 13.959576 12.182855 11.891053 5.843220 3.488421 40 H 12.520681 11.278812 10.552375 4.848626 3.489104 41 H 10.099781 8.806453 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151366 2.778093 2.083262 5.080774 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719053 4.143502 2.696361 1.568594 0.000000 16 C 5.114038 5.056301 3.897941 2.589579 1.478079 17 C 5.829823 5.736916 4.983531 3.819726 2.449179 18 C 6.391356 5.868030 5.300522 4.368465 2.816442 19 C 5.870415 4.958936 4.503416 3.885667 2.438437 20 C 4.940310 3.920610 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687317 23 C 8.503033 8.397545 6.064572 4.789232 4.902416 24 C 8.808487 8.382393 6.025020 4.833169 4.740235 25 C 10.210790 9.654778 7.302050 6.185060 5.971850 26 C 11.291934 10.882154 8.500265 7.339173 7.180174 27 C 12.584528 12.072427 9.698305 8.585112 8.353678 28 C 12.902373 12.175168 9.860202 8.844150 8.506488 29 C 11.976985 11.099679 8.855917 7.920908 7.521894 30 C 10.613106 9.796626 7.529112 6.552901 6.196926 31 C 14.298762 13.510445 11.216719 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891813 5.498687 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195159 5.484129 4.174892 2.766663 2.218302 35 H 7.446404 6.914753 6.345707 5.379092 3.814333 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315108 7.001848 5.728342 5.882283 38 H 11.217461 11.003561 8.619533 7.404040 7.348681 39 H 13.432249 13.013720 10.622402 9.482049 9.285700 40 H 12.407170 11.372992 9.224484 8.393381 7.923663 41 H 9.941884 8.980690 6.798051 5.919334 5.502445 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638891 3.743640 4.085126 3.663989 2.647630 22 C 3.118187 4.180236 4.713453 4.635758 3.879627 23 C 4.785087 5.671955 6.422380 6.699596 6.157465 24 C 4.860965 5.630489 6.082351 6.238040 5.773444 25 C 6.105729 6.701414 6.967912 7.142120 6.826913 26 C 7.152691 7.720113 8.096540 8.395823 8.116398 27 C 8.357576 8.823707 9.067675 9.361400 9.172608 28 C 8.656096 9.037559 9.059726 9.245414 9.128762 29 C 7.821236 8.191619 8.072434 8.128956 8.010061 30 C 6.520132 6.991672 6.968961 7.001972 6.781289 31 C 10.015425 10.325142 10.263995 10.451453 10.404202 32 H 5.661052 6.307454 6.994117 6.625283 5.796124 33 H 5.513207 6.101514 5.983741 4.897230 3.913717 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477680 4.397860 4.405513 3.727518 2.718332 37 H 5.621229 6.458008 7.295516 7.673833 7.171086 38 H 7.187402 7.815170 8.373005 8.753634 8.424281 39 H 9.204268 9.662402 9.977051 10.338308 10.159105 40 H 8.325649 8.618086 8.322331 8.283509 8.230947 41 H 5.995433 6.456622 6.291093 6.174228 5.936757 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342088 9.051068 9.478481 10.911176 33 H 5.010083 6.458027 8.786667 8.608778 9.785539 34 H 2.951542 3.071602 4.320589 4.694550 6.028795 35 H 4.933434 5.378256 6.852937 6.430169 7.136732 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474874 6.207073 7.351744 43 H 3.058582 4.074478 6.036186 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642954 12.775556 11.401225 33 H 11.073787 12.194126 12.174533 11.022705 9.774944 34 H 6.933390 8.210283 8.679303 7.984147 6.664295 35 H 8.200495 9.058934 8.984135 8.029249 7.051753 36 H 6.271359 7.330507 7.305552 6.206336 4.917097 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740915 9.748210 8.641281 7.375088 43 H 8.490026 9.696164 9.919903 8.982784 7.668579 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069460 5.609526 6.086304 0.000000 35 H 10.102726 8.014934 6.976106 4.187844 0.000000 36 H 8.619637 6.899849 4.881129 3.960581 5.188713 37 H 6.628214 9.737433 9.759314 5.031187 7.670945 38 H 4.579060 11.772573 11.295525 6.808495 8.527356 39 H 2.673688 14.051947 13.176454 8.977374 9.943073 40 H 2.673785 13.254274 11.195599 8.607795 8.223821 41 H 4.593419 10.782261 8.884599 6.286235 6.423930 42 H 11.050820 5.198768 2.576540 4.790043 6.250703 43 H 11.275514 4.796831 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514893 6.336638 4.950989 4.298106 0.000000 41 H 4.098340 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882812 10.717901 8.887732 43 H 3.195254 6.906440 8.553810 10.580865 9.396888 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011917 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812855869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2754 1236. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001005 0.000000088 -0.000000518 2 9 0.000000615 0.000001864 -0.000000486 3 9 0.000001244 -0.000000082 0.000000734 4 8 -0.000000476 -0.000000010 -0.000000188 5 1 -0.000000355 0.000000101 -0.000000205 6 7 0.000000878 -0.000000118 0.000000429 7 7 0.000000209 -0.000000035 -0.000000043 8 7 0.000000414 -0.000000286 0.000000372 9 7 -0.000000324 -0.000000269 -0.000000065 10 7 -0.000000589 -0.000000807 -0.000000361 11 6 0.000000299 -0.000000020 0.000000155 12 6 0.000000910 -0.000000395 0.000000749 13 6 0.000000178 -0.000000644 0.000000399 14 6 0.000000048 -0.000000049 0.000000107 15 6 0.000000520 0.000000281 -0.000000003 16 6 0.000000329 0.000000944 -0.000000195 17 6 0.000000718 0.000001456 -0.000000197 18 6 0.000001321 0.000001127 0.000000141 19 6 0.000001565 0.000000754 0.000000382 20 6 0.000001107 0.000000429 0.000000409 21 6 0.000000189 -0.000000334 0.000000322 22 6 -0.000000322 -0.000000101 -0.000000137 23 6 -0.000001124 0.000000071 -0.000000594 24 6 -0.000000724 -0.000000149 -0.000000286 25 6 -0.000000727 -0.000000224 -0.000000245 26 6 -0.000001188 -0.000000124 -0.000000564 27 6 -0.000001156 -0.000000180 -0.000000471 28 6 -0.000000722 -0.000000529 -0.000000142 29 6 -0.000000237 -0.000000548 0.000000145 30 6 -0.000000243 -0.000000526 0.000000047 31 6 -0.000000742 -0.000000330 0.000000170 32 1 0.000000244 0.000000376 -0.000000074 33 1 0.000001225 -0.000000571 0.000000857 34 1 -0.000000095 0.000000888 -0.000000439 35 1 0.000001506 0.000001607 0.000000120 36 1 0.000000364 -0.000000519 0.000000365 37 1 -0.000001539 0.000000115 -0.000000821 38 1 -0.000001570 -0.000000024 -0.000000775 39 1 -0.000001532 -0.000000184 -0.000000681 40 1 0.000000140 -0.000000702 0.000000354 41 1 0.000000117 -0.000000507 0.000000255 42 1 0.000000613 -0.000000821 0.000000649 43 1 -0.000000084 -0.000001012 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000045 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 66 67 79 80 124 DE= 3.09D-11 DEPred=-8.26D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00047 0.00186 0.00197 0.00280 0.00591 Eigenvalues --- 0.01051 0.01251 0.01539 0.01589 0.01631 Eigenvalues --- 0.01837 0.01875 0.01917 0.01945 0.02062 Eigenvalues --- 0.02122 0.02130 0.02170 0.02192 0.02202 Eigenvalues --- 0.02210 0.02222 0.02235 0.02320 0.02359 Eigenvalues --- 0.02399 0.02480 0.02547 0.02598 0.02669 Eigenvalues --- 0.02944 0.03505 0.03900 0.05199 0.05295 Eigenvalues --- 0.05594 0.05824 0.06431 0.06564 0.06954 Eigenvalues --- 0.07460 0.08333 0.09170 0.10293 0.12007 Eigenvalues --- 0.12909 0.13941 0.14846 0.15841 0.15888 Eigenvalues --- 0.15940 0.15989 0.16005 0.16011 0.16066 Eigenvalues --- 0.16485 0.17580 0.19211 0.19724 0.21212 Eigenvalues --- 0.21851 0.22116 0.22567 0.22839 0.23823 Eigenvalues --- 0.23971 0.24167 0.24270 0.24452 0.24970 Eigenvalues --- 0.25112 0.25789 0.25880 0.26401 0.27834 Eigenvalues --- 0.28825 0.29435 0.30461 0.30932 0.32397 Eigenvalues --- 0.32930 0.33763 0.34416 0.34965 0.35050 Eigenvalues --- 0.35234 0.35345 0.35384 0.35414 0.35460 Eigenvalues --- 0.35480 0.35551 0.35631 0.35722 0.35887 Eigenvalues --- 0.36038 0.36125 0.36850 0.40416 0.42477 Eigenvalues --- 0.42701 0.42840 0.44530 0.46009 0.46388 Eigenvalues --- 0.46658 0.47465 0.47971 0.48451 0.48983 Eigenvalues --- 0.49955 0.50888 0.51812 0.52308 0.53189 Eigenvalues --- 0.54666 0.56046 0.56396 0.60056 0.60461 Eigenvalues --- 0.64849 0.67768 1.30841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.51508100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57148 0.42852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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0.00001 0.00001 3.04041 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.559370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736420 5.274823 7.320923 2 9 0 -1.123063 7.876796 3.772147 3 9 0 3.835505 9.718892 3.966027 4 8 0 3.139518 5.676843 4.877745 5 1 0 3.375756 5.429607 3.957691 6 7 0 5.315236 7.409274 0.968779 7 7 0 4.492610 6.003540 2.517633 8 7 0 4.995969 7.113676 3.109375 9 7 0 2.017751 7.547259 8.472104 10 7 0 -0.450986 9.375556 15.436293 11 6 0 4.704409 6.230975 1.235742 12 6 0 5.476649 7.937747 2.169066 13 6 0 4.934628 7.259122 4.554440 14 6 0 3.531360 6.986395 5.059807 15 6 0 2.381325 8.044124 4.921557 16 6 0 1.045421 7.519567 4.568121 17 6 0 0.091970 8.346691 4.105602 18 6 0 0.284461 9.777068 4.191896 19 6 0 1.559826 10.217621 4.181945 20 6 0 2.589996 9.395359 4.385763 21 6 0 3.041211 7.614136 6.291961 22 6 0 2.292268 6.927064 7.364080 23 6 0 1.092817 5.481139 8.897052 24 6 0 1.334505 6.743297 9.357976 25 6 0 0.942936 7.293600 10.668788 26 6 0 0.244948 6.523196 11.605677 27 6 0 -0.115676 7.053192 12.831476 28 6 0 0.219774 8.374868 13.142169 29 6 0 0.916705 9.154814 12.215389 30 6 0 1.272194 8.614024 10.991715 31 6 0 -0.151447 8.928565 14.411412 32 1 0 4.408205 5.522836 0.475160 33 1 0 5.924539 8.892992 2.399426 34 1 0 0.838233 6.466232 4.697969 35 1 0 -0.579182 10.397468 4.425272 36 1 0 3.648587 8.419269 6.691397 37 1 0 0.584134 4.666006 9.389187 38 1 0 -0.023034 5.497337 11.381895 39 1 0 -0.656187 6.448263 13.550045 40 1 0 1.176516 10.179077 12.456453 41 1 0 1.811991 9.211798 10.268444 42 1 0 5.280242 8.255158 4.811191 43 1 0 5.595962 6.520730 5.014212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247926 0.000000 3 F 5.950734 5.293232 0.000000 4 O 2.845949 4.922574 4.201642 0.000000 5 H 3.744691 5.124698 4.313863 0.981546 0.000000 6 N 7.596943 7.037695 4.062934 4.797404 4.076060 7 N 5.585625 6.051337 4.041469 2.740021 1.910636 8 N 5.634109 6.201949 2.977865 2.939053 2.486126 9 N 2.562875 5.662411 5.322119 4.204312 5.168032 10 N 9.352004 11.779230 12.249852 11.749686 12.726852 11 C 6.837589 6.565174 4.513870 4.002516 3.133132 12 C 6.900877 6.791891 3.015775 4.232116 3.728766 13 C 4.671124 6.139147 2.757675 2.414654 2.476554 14 C 3.356179 4.910655 2.958952 1.378991 1.913757 15 C 3.720469 3.691866 2.415063 2.486120 2.958653 16 C 3.618602 2.337415 3.603349 2.806554 3.189204 17 C 4.741189 1.344730 3.989546 4.124541 4.394827 18 C 5.671791 2.401738 3.558696 5.043172 5.339604 19 C 5.857953 3.584032 2.339673 4.857801 5.125716 20 C 5.130553 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874385 3.235872 2.400579 3.214484 22 C 1.743768 5.046629 4.660757 2.909080 3.875540 23 C 1.714926 6.075685 7.056621 4.514656 5.441668 24 C 2.543135 6.206928 6.646975 4.946501 5.920774 25 C 3.989144 7.223027 7.692594 6.401176 7.377798 26 C 4.705533 8.066467 9.026009 7.372918 8.336042 27 C 6.079395 9.152300 10.065484 8.703589 9.673169 28 C 6.767377 9.478850 9.953968 9.170875 10.148370 29 C 6.299370 8.779654 8.768668 8.418919 9.386889 30 C 4.984022 7.642180 7.559866 7.035237 8.002685 31 C 8.196883 10.735186 11.208321 10.596931 11.574288 32 H 7.352851 6.856105 5.488263 4.584325 3.633547 33 H 7.406256 7.251601 2.738688 4.923619 4.573787 34 H 3.017629 2.587184 4.483211 2.439542 2.839300 35 H 6.323630 2.660106 4.490082 6.026422 6.367088 36 H 3.733661 5.620049 3.025161 3.327069 4.060255 37 H 2.444614 6.691400 8.094056 5.282508 6.154462 38 H 4.431330 8.048612 9.365092 7.234496 8.165486 39 H 6.775211 9.892723 11.078164 9.497961 10.455022 40 H 7.123122 9.273927 8.908946 9.031075 9.981136 41 H 4.918674 7.252492 6.638690 6.581631 7.521697 42 H 5.266861 6.498083 2.223530 3.351841 3.512730 43 H 4.665754 6.966128 3.798176 2.600939 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197093 6.630514 6.149523 0.000000 10 N 15.697915 14.237324 13.665223 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602173 13 C 3.608930 2.433197 1.453661 4.892778 12.324724 14 C 4.483030 2.890096 2.442430 3.774831 11.368316 15 C 4.963398 3.794780 3.314528 3.603532 10.970614 16 C 5.585584 4.287884 4.230782 4.023341 11.126594 17 C 6.164489 5.232364 5.153834 4.838808 11.390255 18 C 6.426790 5.895013 5.519403 5.128013 11.275573 19 C 5.684572 5.397187 4.753100 5.074050 11.463541 20 C 4.800754 4.314427 3.553019 4.521186 11.461334 21 C 5.792187 4.352715 3.768341 2.409350 9.945694 22 C 7.090186 5.402078 5.044536 1.299122 8.870241 23 C 9.187167 7.247653 7.169169 2.303245 7.766047 24 C 9.309585 7.570413 7.251794 1.377661 6.860226 25 C 10.640515 8.983638 8.579287 2.458656 5.385783 26 C 11.816792 10.045159 9.752334 3.743103 4.826375 27 C 13.051635 11.345194 10.984162 4.878498 3.505835 28 C 13.232064 11.694489 11.183004 5.072195 2.591197 29 C 12.201648 10.805743 10.184602 4.220038 3.506213 30 C 10.874596 9.433756 8.845836 2.835891 4.827376 31 C 14.590999 13.099046 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345163 14.520334 34 H 5.902520 4.280470 4.497731 4.099265 11.199904 35 H 7.457936 6.976300 6.602816 5.589686 11.059083 36 H 6.045342 4.895756 4.043623 2.567284 9.705369 37 H 10.040525 8.017696 8.055521 3.346330 7.734262 38 H 11.856881 9.961045 9.810073 4.102910 5.626888 39 H 13.959574 12.182857 11.891057 5.843220 3.488421 40 H 12.520682 11.278818 10.552382 4.848626 3.489105 41 H 10.099781 8.806458 8.111232 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954519 12.124152 43 H 4.151367 2.778089 2.083262 5.080784 12.382866 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719053 4.143495 2.696360 1.568593 0.000000 16 C 5.114041 5.056295 3.897942 2.589579 1.478078 17 C 5.829833 5.736913 4.983533 3.819727 2.449178 18 C 6.391367 5.868028 5.300522 4.368463 2.816441 19 C 5.870423 4.958932 4.503416 3.885666 2.438437 20 C 4.940314 3.920604 3.176359 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580616 22 C 6.622651 6.176563 3.871228 2.616972 2.687317 23 C 8.503031 8.397541 6.064570 4.789231 4.902418 24 C 8.808486 8.382392 6.025024 4.833169 4.740232 25 C 10.210789 9.654778 7.302057 6.185061 5.971843 26 C 11.291933 10.882154 8.500272 7.339174 7.180167 27 C 12.584527 12.072428 9.698314 8.585113 8.353669 28 C 12.902373 12.175171 9.860213 8.844152 8.506477 29 C 11.976986 11.099682 8.855929 7.920910 7.521884 30 C 10.613107 9.796628 7.529122 6.552902 6.196916 31 C 14.298763 13.510448 11.216732 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054633 4.431263 34 H 5.195160 5.484123 4.174892 2.766664 2.218302 35 H 7.446416 6.914751 6.345707 5.379089 3.814332 36 H 5.972233 4.901545 2.750713 2.174616 2.208851 37 H 9.268467 9.315103 7.001845 5.728340 5.882287 38 H 11.217458 11.003560 8.619538 7.404040 7.348676 39 H 13.432248 13.013720 10.622410 9.482050 9.285691 40 H 12.407172 11.372996 9.224497 8.393383 7.923651 41 H 9.941886 8.980692 6.798061 5.919336 5.502436 42 H 4.148824 2.668360 1.085107 2.174893 2.908683 43 H 3.893027 3.180728 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085121 3.663987 2.647630 22 C 3.118185 4.180231 4.713445 4.635754 3.879626 23 C 4.785090 5.671955 6.422378 6.699596 6.157467 24 C 4.860955 5.630470 6.082330 6.238028 5.773439 25 C 6.105710 6.701384 6.967878 7.142099 6.826903 26 C 7.152672 7.720081 8.096506 8.395801 8.116387 27 C 8.357553 8.823669 9.067633 9.361373 9.172594 28 C 8.656069 9.037514 9.059676 9.245382 9.128746 29 C 7.821209 8.191574 8.072383 8.128922 8.010044 30 C 6.520109 6.991633 6.968918 7.001944 6.781275 31 C 10.015395 10.325092 10.263941 10.451416 10.404184 32 H 5.661059 6.307468 6.994132 6.625294 5.796131 33 H 5.513196 6.101504 5.983730 4.897218 3.913705 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477678 4.397855 4.405504 3.727512 2.718330 37 H 5.621235 6.458013 7.295519 7.673837 7.171090 38 H 7.187387 7.815144 8.372977 8.753617 8.424273 39 H 9.204245 9.662363 9.977010 10.338281 10.159092 40 H 8.325621 8.618038 8.322276 8.283471 8.230928 41 H 5.995411 6.456585 6.291050 6.174199 5.936743 42 H 4.305101 5.236832 5.259046 4.253082 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342089 9.051067 9.478480 10.911175 33 H 5.010078 6.458023 8.786662 8.608776 9.785539 34 H 2.951543 3.071601 4.320593 4.694541 6.028779 35 H 4.933427 5.378245 6.852933 6.430142 7.136688 36 H 1.084755 2.125743 4.475431 3.908261 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759864 4.148382 6.474873 6.207078 7.351752 43 H 3.058583 4.074479 6.036183 6.089157 7.363573 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247115 13.642953 12.775556 11.401225 33 H 11.073787 12.194127 12.174536 11.022708 9.774946 34 H 6.933373 8.210262 8.679279 7.984124 6.664275 35 H 8.200451 9.058879 8.984071 8.029183 7.051697 36 H 6.271364 7.330513 7.305559 6.206343 4.917103 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632435 9.740926 9.748223 8.641296 7.375101 43 H 8.490039 9.696182 9.919924 8.982805 7.668597 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069434 5.609529 6.086294 0.000000 35 H 10.102654 8.014952 6.976094 4.187844 0.000000 36 H 8.619644 6.899851 4.881126 3.960581 5.188702 37 H 6.628214 9.737431 9.759309 5.031194 7.670946 38 H 4.579060 11.772570 11.295524 6.808480 8.527320 39 H 2.673688 14.051943 13.176455 8.977353 9.943019 40 H 2.673785 13.254274 11.195603 8.607771 8.223748 41 H 4.593419 10.782262 8.884601 6.286217 6.423875 42 H 11.050835 5.198769 2.576540 4.790044 6.250702 43 H 11.275537 4.796828 3.545800 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634701 2.242910 0.000000 39 H 8.334087 4.693354 2.450718 0.000000 40 H 6.514901 6.336638 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494876 7.476196 8.882819 10.717912 8.887748 43 H 3.195257 6.906434 8.553820 10.580882 9.396912 41 42 43 41 H 0.000000 42 H 6.536477 0.000000 43 H 7.011935 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817935402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000182 -0.000000554 2 9 0.000000569 0.000001889 -0.000000516 3 9 0.000001427 -0.000000023 0.000000610 4 8 -0.000000386 0.000000133 -0.000000154 5 1 -0.000000370 0.000000116 -0.000000258 6 7 0.000000930 -0.000000154 0.000000659 7 7 -0.000000094 -0.000000160 0.000000006 8 7 0.000000485 -0.000000420 0.000000385 9 7 -0.000000100 -0.000000316 -0.000000058 10 7 -0.000000590 -0.000000703 -0.000000228 11 6 0.000000462 0.000000195 0.000000107 12 6 0.000000911 -0.000000249 0.000000373 13 6 0.000000223 -0.000000618 0.000000456 14 6 0.000000072 -0.000000399 0.000000142 15 6 0.000000312 0.000000288 0.000000395 16 6 0.000000314 0.000000882 -0.000000212 17 6 0.000000950 0.000001349 -0.000000132 18 6 0.000001275 0.000001305 0.000000066 19 6 0.000001216 0.000000878 0.000000378 20 6 0.000001223 0.000000195 0.000000566 21 6 0.000000111 -0.000000144 -0.000000082 22 6 -0.000000432 -0.000000123 -0.000000140 23 6 -0.000001233 0.000000031 -0.000000618 24 6 -0.000000741 -0.000000122 -0.000000255 25 6 -0.000000755 -0.000000244 -0.000000243 26 6 -0.000001177 -0.000000134 -0.000000544 27 6 -0.000001194 -0.000000396 -0.000000525 28 6 -0.000000654 -0.000000460 -0.000000254 29 6 -0.000000157 -0.000000499 0.000000018 30 6 -0.000000272 -0.000000462 0.000000036 31 6 -0.000000790 -0.000000416 0.000000249 32 1 0.000000238 0.000000353 -0.000000008 33 1 0.000001269 -0.000000626 0.000000881 34 1 -0.000000072 0.000000981 -0.000000417 35 1 0.000001526 0.000001525 0.000000040 36 1 0.000000413 -0.000000608 0.000000435 37 1 -0.000001581 0.000000136 -0.000000811 38 1 -0.000001548 -0.000000013 -0.000000760 39 1 -0.000001514 -0.000000181 -0.000000646 40 1 0.000000135 -0.000000680 0.000000374 41 1 0.000000085 -0.000000512 0.000000262 42 1 0.000000600 -0.000000792 0.000000623 43 1 -0.000000100 -0.000000983 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000658 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 0.000000077 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 66 67 79 80 125 DE= -5.78D-11 DEPred=-4.56D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00040 0.00196 0.00224 0.00306 0.00837 Eigenvalues --- 0.01083 0.01318 0.01536 0.01612 0.01814 Eigenvalues --- 0.01835 0.01903 0.01949 0.02008 0.02088 Eigenvalues --- 0.02123 0.02133 0.02170 0.02198 0.02210 Eigenvalues --- 0.02220 0.02228 0.02235 0.02333 0.02364 Eigenvalues --- 0.02400 0.02518 0.02564 0.02624 0.02757 Eigenvalues --- 0.02966 0.03642 0.04051 0.05210 0.05281 Eigenvalues --- 0.05607 0.05855 0.06441 0.06564 0.07029 Eigenvalues --- 0.07471 0.08352 0.09173 0.10322 0.12068 Eigenvalues --- 0.12918 0.14000 0.14919 0.15837 0.15889 Eigenvalues --- 0.15940 0.15984 0.16005 0.16012 0.16060 Eigenvalues --- 0.16471 0.17583 0.19161 0.19727 0.21221 Eigenvalues --- 0.21909 0.22175 0.22590 0.22843 0.23857 Eigenvalues --- 0.24015 0.24175 0.24304 0.24484 0.24970 Eigenvalues --- 0.25113 0.25772 0.25903 0.26536 0.27897 Eigenvalues --- 0.28878 0.29494 0.30591 0.30966 0.32414 Eigenvalues --- 0.32960 0.33889 0.34404 0.34975 0.35056 Eigenvalues --- 0.35223 0.35356 0.35378 0.35418 0.35472 Eigenvalues --- 0.35481 0.35551 0.35637 0.35737 0.35906 Eigenvalues --- 0.36038 0.36124 0.36932 0.40391 0.42555 Eigenvalues --- 0.42663 0.42843 0.44296 0.46015 0.46412 Eigenvalues --- 0.46682 0.47596 0.48033 0.48471 0.48915 Eigenvalues --- 0.50030 0.50943 0.51847 0.52354 0.53211 Eigenvalues --- 0.54747 0.56059 0.56415 0.60114 0.60575 Eigenvalues --- 0.64844 0.68427 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.24678747D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84979 0.15021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 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A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00002 -0.00002 1.18737 D58 -2.08268 -0.00000 -0.00000 -0.00001 -0.00002 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00001 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00000 -0.00007 -0.00007 -0.08944 D76 3.02498 -0.00000 -0.00000 -0.00006 -0.00007 3.02492 D77 1.25002 -0.00000 -0.00000 -0.00006 -0.00006 1.24995 D78 -1.91881 -0.00000 -0.00000 -0.00006 -0.00006 -1.91887 D79 -2.68620 -0.00000 -0.00000 -0.00006 -0.00006 -2.68626 D80 0.42816 -0.00000 -0.00000 -0.00006 -0.00006 0.42810 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13881 0.00000 0.00000 -0.00001 -0.00001 3.13880 D86 -0.00279 0.00000 0.00000 -0.00001 -0.00001 -0.00280 D87 -0.00363 0.00000 0.00000 -0.00002 -0.00001 -0.00364 D88 3.13795 -0.00000 0.00000 -0.00002 -0.00002 3.13793 D89 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.807196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736306 5.274867 7.320889 2 9 0 -1.123056 7.876725 3.771999 3 9 0 3.835475 9.718908 3.966034 4 8 0 3.139515 5.676854 4.877761 5 1 0 3.375774 5.429611 3.957714 6 7 0 5.315301 7.409273 0.968824 7 7 0 4.492654 6.003545 2.517673 8 7 0 4.995988 7.113692 3.109416 9 7 0 2.017717 7.547275 8.472105 10 7 0 -0.450827 9.375505 15.436379 11 6 0 4.704480 6.230969 1.235784 12 6 0 5.476681 7.937759 2.169110 13 6 0 4.934613 7.259151 4.554479 14 6 0 3.531337 6.986414 5.059816 15 6 0 2.381289 8.044125 4.921529 16 6 0 1.045405 7.519543 4.568056 17 6 0 0.091957 8.346645 4.105491 18 6 0 0.284422 9.777026 4.191771 19 6 0 1.559779 10.217600 4.181861 20 6 0 2.589956 9.395358 4.385726 21 6 0 3.041151 7.614162 6.291951 22 6 0 2.292202 6.927090 7.364067 23 6 0 1.092724 5.481176 8.897027 24 6 0 1.334457 6.743318 9.357971 25 6 0 0.942926 7.293608 10.668799 26 6 0 0.244918 6.523212 11.605680 27 6 0 -0.115664 7.053194 12.831498 28 6 0 0.219850 8.374847 13.142218 29 6 0 0.916800 9.154786 12.215446 30 6 0 1.272247 8.614009 10.991753 31 6 0 -0.151325 8.928528 14.411481 32 1 0 4.408301 5.522820 0.475202 33 1 0 5.924557 8.893011 2.399471 34 1 0 0.838228 6.466207 4.697909 35 1 0 -0.579240 10.397415 4.425107 36 1 0 3.648508 8.419308 6.691391 37 1 0 0.584024 4.666048 9.389155 38 1 0 -0.023113 5.497370 11.381876 39 1 0 -0.656190 6.448271 13.550061 40 1 0 1.176660 10.179031 12.456531 41 1 0 1.812059 9.211777 10.268488 42 1 0 5.280210 8.255193 4.811227 43 1 0 5.595944 6.520771 5.014272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247879 0.000000 3 F 5.950720 5.293233 0.000000 4 O 2.845955 4.922566 4.201643 0.000000 5 H 3.744695 5.124678 4.313869 0.981546 0.000000 6 N 7.596947 7.037666 4.062950 4.797406 4.076063 7 N 5.585634 6.051309 4.041479 2.740023 1.910639 8 N 5.634120 6.201930 2.977875 2.939054 2.486128 9 N 2.562875 5.662507 5.322115 4.204309 5.168031 10 N 9.352004 11.779474 12.249863 11.749681 12.726850 11 C 6.837593 6.565141 4.513884 4.002518 3.133136 12 C 6.900885 6.791870 3.015789 4.232118 3.728769 13 C 4.671142 6.139138 2.757675 2.414653 2.476555 14 C 3.356185 4.910652 2.958950 1.378990 1.913757 15 C 3.720446 3.691866 2.415063 2.486120 2.958652 16 C 3.618564 2.337415 3.603350 2.806549 3.189193 17 C 4.741148 1.344730 3.989547 4.124536 4.394813 18 C 5.671753 2.401738 3.558696 5.043169 5.339594 19 C 5.857924 3.584032 2.339673 4.857800 5.125712 20 C 5.130530 4.058247 1.353567 3.790961 4.065447 21 C 2.869431 4.874394 3.235862 2.400578 3.214483 22 C 1.743768 5.046657 4.660747 2.909080 3.875540 23 C 1.714927 6.075710 7.056611 4.514659 5.441671 24 C 2.543135 6.207017 6.646970 4.946500 5.920775 25 C 3.989144 7.223168 7.692593 6.401173 7.377797 26 C 4.705533 8.066592 9.026005 7.372917 8.336042 27 C 6.079396 9.152462 10.065485 8.703587 9.673169 28 C 6.767377 9.479057 9.953974 9.170870 10.148368 29 C 6.299369 8.779878 8.768677 8.418913 9.386885 30 C 4.984021 7.642376 7.559872 7.035231 8.002682 31 C 8.196884 10.735415 11.208330 10.596926 11.574286 32 H 7.352854 6.856066 5.488277 4.584328 3.633550 33 H 7.406265 7.251587 2.738702 4.923621 4.573790 34 H 3.017591 2.587182 4.483213 2.439538 2.839288 35 H 6.323591 2.660105 4.490082 6.026420 6.367077 36 H 3.733670 5.620059 3.025143 3.327068 4.060254 37 H 2.444614 6.691413 8.094045 5.282513 6.154465 38 H 4.431330 8.048692 9.365085 7.234497 8.165489 39 H 6.775212 9.892873 11.078163 9.497960 10.455023 40 H 7.123121 9.274180 8.908960 9.031066 9.981132 41 H 4.918673 7.252699 6.638699 6.581623 7.521692 42 H 5.266878 6.498081 2.223527 3.351841 3.512731 43 H 4.665786 6.966119 3.798175 2.600937 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630511 6.149514 0.000000 10 N 15.697912 14.237313 13.665197 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200323 14.602154 13 C 3.608930 2.433198 1.453661 4.892759 12.324678 14 C 4.483029 2.890096 2.442430 3.774827 11.368309 15 C 4.963400 3.794780 3.314531 3.603558 10.970667 16 C 5.585574 4.287872 4.230775 4.023401 11.126714 17 C 6.164468 5.232344 5.153820 4.838890 11.390443 18 C 6.426771 5.894997 5.519393 5.128095 11.275771 19 C 5.684563 5.397179 4.753096 5.074104 11.463675 20 C 4.800756 4.314427 3.553021 4.521212 11.461400 21 C 5.792186 4.352715 3.768341 2.409348 9.945692 22 C 7.090187 5.402079 5.044535 1.299122 8.870241 23 C 9.187171 7.247658 7.169172 2.303245 7.766047 24 C 9.309586 7.570412 7.251788 1.377661 6.860226 25 C 10.640515 8.983634 8.579275 2.458656 5.385783 26 C 11.816792 10.045157 9.752325 3.743102 4.826375 27 C 13.051635 11.345190 10.984149 4.878497 3.505834 28 C 13.232062 11.694481 11.182984 5.072195 2.591197 29 C 12.201644 10.805732 10.184578 4.220037 3.506213 30 C 10.874593 9.433747 8.845815 2.835891 4.827376 31 C 14.590996 13.099036 12.550902 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195404 33 H 2.149284 3.226969 2.128905 7.345154 14.520306 34 H 5.902510 4.280457 4.497724 4.099323 11.200019 35 H 7.457915 6.976282 6.602807 5.589783 11.059336 36 H 6.045340 4.895755 4.043623 2.567267 9.705343 37 H 10.040529 8.017702 8.055526 3.346330 7.734263 38 H 11.856884 9.961047 9.810070 4.102910 5.626887 39 H 13.959575 12.182855 11.891046 5.843220 3.488419 40 H 12.520676 11.278803 10.552352 4.848626 3.489106 41 H 10.099776 8.806445 8.111207 2.457612 5.643984 42 H 3.934574 3.309162 2.068808 4.954497 12.124098 43 H 4.151367 2.778089 2.083262 5.080751 12.382781 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719053 4.143498 2.696363 1.568594 0.000000 16 C 5.114029 5.056288 3.897939 2.589578 1.478078 17 C 5.829809 5.736899 4.983527 3.819725 2.449178 18 C 6.391345 5.868016 5.300521 4.368464 2.816442 19 C 5.870412 4.958927 4.503417 3.885668 2.438438 20 C 4.940314 3.920607 3.176361 2.672753 1.468488 21 C 5.499519 4.799410 2.594233 1.467143 1.580615 22 C 6.622652 6.176563 3.871225 2.616972 2.687321 23 C 8.503035 8.397544 6.064572 4.789234 4.902417 24 C 8.808488 8.382387 6.025009 4.833167 4.740250 25 C 10.210791 9.654769 7.302031 6.185057 5.971874 26 C 11.291937 10.882148 8.500252 7.339171 7.180190 27 C 12.584531 12.072418 9.698286 8.585109 8.353701 28 C 12.902375 12.175155 9.860174 8.844145 8.506522 29 C 11.976986 11.099663 8.855883 7.920901 7.521936 30 C 10.613106 9.796612 7.529081 6.552894 6.196964 31 C 14.298764 13.510430 11.216688 10.236574 9.861821 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054633 4.431267 34 H 5.195147 5.484116 4.174889 2.766663 2.218303 35 H 7.446392 6.914738 6.345708 5.379092 3.814333 36 H 5.972232 4.901544 2.750713 2.174615 2.208850 37 H 9.268473 9.315107 7.001849 5.728343 5.882282 38 H 11.217464 11.003558 8.619529 7.404040 7.348687 39 H 13.432252 13.013712 10.622386 9.482047 9.285720 40 H 12.407170 11.372973 9.224443 8.393373 7.923713 41 H 9.941884 8.980673 6.798014 5.919326 5.502491 42 H 4.148824 2.668360 1.085107 2.174892 2.908688 43 H 3.893028 3.180727 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638896 3.743646 4.085131 3.663991 2.647627 22 C 3.118202 4.180255 4.713467 4.635767 3.879628 23 C 4.785099 5.671972 6.422392 6.699601 6.157464 24 C 4.861004 5.630542 6.082399 6.238070 5.773457 25 C 6.105786 6.701496 6.967990 7.142171 6.826937 26 C 7.152734 7.720177 8.096599 8.395859 8.116413 27 C 8.357633 8.823792 9.067756 9.361452 9.172631 28 C 8.656174 9.037675 9.059844 9.245493 9.128800 29 C 7.821326 8.191753 8.072573 8.129052 8.010108 30 C 6.520215 6.991793 6.969086 7.002057 6.781331 31 C 10.015509 10.325270 10.264127 10.451541 10.404245 32 H 5.661044 6.307441 6.994107 6.625282 5.796130 33 H 5.513193 6.101495 5.983723 4.897217 3.913710 34 H 1.081342 2.108062 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477682 4.397864 4.405516 3.727517 2.718326 37 H 5.621237 6.458020 7.295523 7.673835 7.171083 38 H 7.187424 7.815202 8.373031 8.753647 8.424284 39 H 9.204317 9.662475 9.977121 10.338352 10.159124 40 H 8.325752 8.618241 8.322497 8.283624 8.231005 41 H 5.995527 6.456759 6.291237 6.174330 5.936810 42 H 4.305101 5.236831 5.259050 4.253087 2.952710 43 H 4.680178 5.869717 6.284264 5.536252 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447451 6.306954 5.211227 4.269047 2.794587 29 C 6.478748 5.512734 4.953611 3.762283 2.420079 30 C 5.120239 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342091 9.051073 9.478486 10.911184 33 H 5.010079 6.458022 8.786664 8.608769 9.785526 34 H 2.951549 3.071620 4.320607 4.694593 6.028854 35 H 4.933440 5.378273 6.852951 6.430226 7.136827 36 H 1.084755 2.125740 4.475431 3.908250 4.940359 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932310 6.144327 5.894655 4.629266 3.402394 41 H 4.458238 3.726392 4.039274 2.674030 2.143599 42 H 2.759865 4.148378 6.474873 6.207062 7.351723 43 H 3.058584 4.074474 6.036185 6.089131 7.363527 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642964 12.775565 11.401233 33 H 11.073777 12.194112 12.174514 11.022682 9.774924 34 H 6.933438 8.210342 8.679380 7.984234 6.664375 35 H 8.200568 9.059035 8.984283 8.029424 7.051906 36 H 6.271351 7.330495 7.305534 6.206314 4.917076 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740893 9.748178 8.641243 7.375054 43 H 8.490003 9.696131 9.919853 8.982724 7.668525 31 32 33 34 35 31 C 0.000000 32 H 15.053535 0.000000 33 H 13.461278 4.166536 0.000000 34 H 10.069545 5.609514 6.086291 0.000000 35 H 10.102891 8.014923 6.976088 4.187844 0.000000 36 H 8.619619 6.899850 4.881124 3.960586 5.188719 37 H 6.628215 9.737438 9.759312 5.031200 7.670953 38 H 4.579060 11.772579 11.295519 6.808522 8.527389 39 H 2.673688 14.051955 13.176442 8.977427 9.943160 40 H 2.673786 13.254284 11.195572 8.607893 8.224029 41 H 4.593419 10.782269 8.884575 6.286323 6.424107 42 H 11.050785 5.198769 2.576540 4.790044 6.250709 43 H 11.275457 4.796828 3.545799 4.768535 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242911 0.000000 39 H 8.334072 4.693356 2.450719 0.000000 40 H 6.514868 6.336639 4.950989 4.298106 0.000000 41 H 4.098313 4.790089 4.290025 4.949539 2.475247 42 H 2.494876 7.476199 8.882807 10.717884 8.887686 43 H 3.195259 6.906442 8.553803 10.580838 9.396817 41 42 43 41 H 0.000000 42 H 6.536423 0.000000 43 H 7.011853 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203036 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4796594361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000043 0.000016 -0.000014 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000895 0.000000007 -0.000000470 2 9 0.000000570 0.000001939 -0.000000488 3 9 0.000001354 -0.000000130 0.000000667 4 8 -0.000000397 0.000000082 -0.000000186 5 1 -0.000000349 0.000000181 -0.000000204 6 7 0.000000898 0.000000021 0.000000500 7 7 -0.000000013 -0.000000125 0.000000152 8 7 0.000000363 -0.000000381 0.000000178 9 7 -0.000000407 -0.000000142 -0.000000082 10 7 -0.000000902 -0.000000193 0.000000697 11 6 0.000000465 0.000000180 0.000000228 12 6 0.000000896 -0.000000391 0.000000511 13 6 0.000000421 -0.000000646 0.000000405 14 6 -0.000000146 -0.000000423 0.000000039 15 6 0.000000678 0.000000520 0.000000004 16 6 0.000000347 0.000000878 -0.000000154 17 6 0.000000794 0.000001221 -0.000000128 18 6 0.000001304 0.000001391 0.000000159 19 6 0.000001559 0.000000794 0.000000459 20 6 0.000000993 0.000000138 0.000000382 21 6 0.000000141 -0.000000206 0.000000110 22 6 -0.000000364 -0.000000121 -0.000000043 23 6 -0.000001200 -0.000000023 -0.000000615 24 6 -0.000000620 -0.000000206 -0.000000283 25 6 -0.000000745 -0.000000273 -0.000000286 26 6 -0.000001199 -0.000000256 -0.000000406 27 6 -0.000001196 -0.000000197 -0.000000410 28 6 -0.000000679 -0.000000286 -0.000000127 29 6 -0.000000283 -0.000000592 0.000000173 30 6 -0.000000264 -0.000000271 0.000000114 31 6 -0.000000417 -0.000001186 -0.000001119 32 1 0.000000213 0.000000365 0.000000003 33 1 0.000001237 -0.000000631 0.000000871 34 1 -0.000000067 0.000000991 -0.000000420 35 1 0.000001465 0.000001555 0.000000090 36 1 0.000000405 -0.000000630 0.000000407 37 1 -0.000001564 0.000000175 -0.000000841 38 1 -0.000001533 0.000000020 -0.000000743 39 1 -0.000001509 -0.000000191 -0.000000722 40 1 0.000000126 -0.000000707 0.000000307 41 1 0.000000102 -0.000000530 0.000000284 42 1 0.000000570 -0.000000810 0.000000602 43 1 -0.000000150 -0.000000912 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000912 RMS 0.000000084 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 67 79 80 126 DE= 3.09D-11 DEPred=-4.81D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00040 0.00195 0.00247 0.00305 0.00771 Eigenvalues --- 0.01094 0.01358 0.01537 0.01629 0.01797 Eigenvalues --- 0.01835 0.01901 0.01949 0.01991 0.02071 Eigenvalues --- 0.02123 0.02134 0.02170 0.02194 0.02206 Eigenvalues --- 0.02212 0.02225 0.02235 0.02334 0.02368 Eigenvalues --- 0.02407 0.02515 0.02561 0.02619 0.02744 Eigenvalues --- 0.02986 0.03629 0.03973 0.05204 0.05267 Eigenvalues --- 0.05603 0.05821 0.06444 0.06562 0.06982 Eigenvalues --- 0.07476 0.08316 0.09170 0.10349 0.12050 Eigenvalues --- 0.13000 0.14044 0.14871 0.15843 0.15891 Eigenvalues --- 0.15938 0.15995 0.16007 0.16014 0.16077 Eigenvalues --- 0.16500 0.17600 0.19277 0.19745 0.21218 Eigenvalues --- 0.21890 0.22217 0.22565 0.22844 0.23833 Eigenvalues --- 0.24028 0.24158 0.24375 0.24562 0.24974 Eigenvalues --- 0.25132 0.25737 0.25945 0.26718 0.27930 Eigenvalues --- 0.28932 0.29579 0.30675 0.31019 0.32412 Eigenvalues --- 0.32964 0.33853 0.34415 0.34980 0.35047 Eigenvalues --- 0.35233 0.35352 0.35376 0.35420 0.35480 Eigenvalues --- 0.35484 0.35552 0.35643 0.35727 0.35897 Eigenvalues --- 0.36038 0.36123 0.36792 0.40459 0.42555 Eigenvalues --- 0.42605 0.42782 0.44464 0.46012 0.46483 Eigenvalues --- 0.46690 0.47625 0.48080 0.48476 0.49058 Eigenvalues --- 0.50203 0.50943 0.51906 0.52344 0.53235 Eigenvalues --- 0.54732 0.56092 0.56445 0.60129 0.60277 Eigenvalues --- 0.64852 0.67673 1.29489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.15107168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46556 0.53444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 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0.00000 0.00000 3.14159 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 -0.00000 0.00911 D2 3.12496 0.00000 -0.00000 0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 -0.00000 -0.00000 -0.00000 -0.00001 3.14029 D5 -0.81330 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95373 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 0.00000 -0.00000 0.00765 D11 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 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D54 3.04039 0.00000 0.00001 -0.00001 0.00000 3.04040 D55 -2.52423 -0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48889 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 -0.00000 0.00000 1.18737 D58 -2.08270 0.00000 0.00001 -0.00001 0.00000 -2.08270 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13289 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 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0.00001 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.175177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736326 5.274855 7.320894 2 9 0 -1.123055 7.876771 3.772044 3 9 0 3.835498 9.718898 3.966035 4 8 0 3.139506 5.676849 4.877752 5 1 0 3.375755 5.429611 3.957701 6 7 0 5.315289 7.409268 0.968813 7 7 0 4.492629 6.003544 2.517657 8 7 0 4.995982 7.113680 3.109404 9 7 0 2.017726 7.547267 8.472105 10 7 0 -0.450877 9.375521 15.436352 11 6 0 4.704453 6.230972 1.235769 12 6 0 5.476682 7.937745 2.169101 13 6 0 4.934616 7.259131 4.554468 14 6 0 3.531341 6.986403 5.059813 15 6 0 2.381303 8.044127 4.921540 16 6 0 1.045410 7.519562 4.568077 17 6 0 0.091967 8.346675 4.105526 18 6 0 0.284448 9.777055 4.191811 19 6 0 1.559810 10.217615 4.181890 20 6 0 2.589980 9.395360 4.385741 21 6 0 3.041170 7.614150 6.291955 22 6 0 2.292218 6.927080 7.364070 23 6 0 1.092738 5.481166 8.897030 24 6 0 1.334467 6.743311 9.357971 25 6 0 0.942927 7.293604 10.668795 26 6 0 0.244971 6.523188 11.605700 27 6 0 -0.115623 7.053175 12.831512 28 6 0 0.219825 8.374852 13.142203 29 6 0 0.916724 9.154809 12.215408 30 6 0 1.272184 8.614028 10.991721 31 6 0 -0.151364 8.928538 14.411460 32 1 0 4.408260 5.522832 0.475184 33 1 0 5.924573 8.892989 2.399465 34 1 0 0.838224 6.466227 4.697929 35 1 0 -0.579205 10.397452 4.425157 36 1 0 3.648539 8.419285 6.691396 37 1 0 0.584034 4.666041 9.389156 38 1 0 -0.023004 5.497327 11.381921 39 1 0 -0.656108 6.448238 13.550093 40 1 0 1.176534 10.179072 12.456471 41 1 0 1.811957 9.211810 10.268438 42 1 0 5.280224 8.255169 4.811219 43 1 0 5.595945 6.520743 5.014254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247892 0.000000 3 F 5.950724 5.293232 0.000000 4 O 2.845954 4.922568 4.201642 0.000000 5 H 3.744695 5.124681 4.313863 0.981546 0.000000 6 N 7.596949 7.037680 4.062943 4.797407 4.076063 7 N 5.585631 6.051311 4.041469 2.740021 1.910637 8 N 5.634117 6.201935 2.977868 2.939054 2.486128 9 N 2.562875 5.662478 5.322118 4.204311 5.168032 10 N 9.352004 11.779396 12.249861 11.749683 12.726851 11 C 6.837594 6.565150 4.513874 4.002518 3.133135 12 C 6.900885 6.791882 3.015785 4.232119 3.728770 13 C 4.671137 6.139140 2.757674 2.414653 2.476555 14 C 3.356183 4.910652 2.958951 1.378990 1.913756 15 C 3.720452 3.691866 2.415063 2.486121 2.958651 16 C 3.618573 2.337415 3.603349 2.806551 3.189194 17 C 4.741159 1.344730 3.989546 4.124537 4.394813 18 C 5.671765 2.401738 3.558696 5.043170 5.339593 19 C 5.857933 3.584032 2.339673 4.857800 5.125710 20 C 5.130537 4.058247 1.353567 3.790960 4.065443 21 C 2.869431 4.874392 3.235866 2.400578 3.214483 22 C 1.743768 5.046647 4.660751 2.909081 3.875541 23 C 1.714927 6.075701 7.056615 4.514659 5.441671 24 C 2.543135 6.206990 6.646973 4.946501 5.920775 25 C 3.989144 7.223126 7.692595 6.401175 7.377798 26 C 4.705533 8.066589 9.026014 7.372917 8.336043 27 C 6.079395 9.152442 10.065492 8.703588 9.673169 28 C 6.767377 9.478992 9.953975 9.170872 10.148370 29 C 6.299369 8.779777 8.768671 8.418917 9.386887 30 C 4.984022 7.642281 7.559867 7.035235 8.002684 31 C 8.196883 10.735342 11.208329 10.596929 11.574287 32 H 7.352854 6.856074 5.488266 4.584328 3.633549 33 H 7.406265 7.251602 2.738704 4.923623 4.573791 34 H 3.017598 2.587182 4.483212 2.439540 2.839291 35 H 6.323604 2.660105 4.490082 6.026421 6.367077 36 H 3.733667 5.620058 3.025152 3.327068 4.060253 37 H 2.444614 6.691404 8.094049 5.282512 6.154465 38 H 4.431330 8.048733 9.365099 7.234495 8.165488 39 H 6.775212 9.892876 11.078173 9.497959 10.455023 40 H 7.123122 9.274048 8.908948 9.031072 9.981134 41 H 4.918674 7.252570 6.638686 6.581629 7.521696 42 H 5.266873 6.498080 2.223526 3.351841 3.512731 43 H 4.665778 6.966121 3.798174 2.600938 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630510 6.149517 0.000000 10 N 15.697914 14.237315 13.665205 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602161 13 C 3.608930 2.433198 1.453661 4.892765 12.324692 14 C 4.483031 2.890094 2.442431 3.774829 11.368311 15 C 4.963403 3.794777 3.314530 3.603549 10.970648 16 C 5.585583 4.287872 4.230778 4.023381 11.126673 17 C 6.164479 5.232344 5.153824 4.838865 11.390382 18 C 6.426779 5.894994 5.519395 5.128072 11.275710 19 C 5.684566 5.397174 4.753095 5.074090 11.463634 20 C 4.800757 4.314421 3.553019 4.521205 11.461379 21 C 5.792188 4.352713 3.768341 2.409349 9.945693 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187172 7.247657 7.169171 2.303245 7.766047 24 C 9.309588 7.570412 7.251790 1.377661 6.860226 25 C 10.640517 8.983635 8.579279 2.458656 5.385783 26 C 11.816795 10.045155 9.752324 3.743103 4.826376 27 C 13.051638 11.345189 10.984150 4.878498 3.505835 28 C 13.232064 11.694482 11.182990 5.072195 2.591197 29 C 12.201647 10.805736 10.184589 4.220037 3.506213 30 C 10.874596 9.433750 8.845826 2.835891 4.827376 31 C 14.590998 13.099038 12.550910 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345159 14.520317 34 H 5.902521 4.280460 4.497728 4.099302 11.199978 35 H 7.457923 6.976280 6.602808 5.589758 11.059260 36 H 6.045342 4.895753 4.043622 2.567273 9.705351 37 H 10.040531 8.017700 8.055526 3.346330 7.734263 38 H 11.856885 9.961043 9.810064 4.102910 5.626888 39 H 13.959577 12.182852 11.891044 5.843220 3.488421 40 H 12.520679 11.278809 10.552368 4.848626 3.489105 41 H 10.099779 8.806451 8.111223 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954503 12.124114 43 H 4.151366 2.778092 2.083262 5.080761 12.382808 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143502 2.696362 1.568594 0.000000 16 C 5.114033 5.056297 3.897940 2.589578 1.478078 17 C 5.829814 5.736909 4.983528 3.819725 2.449178 18 C 6.391348 5.868024 5.300521 4.368464 2.816442 19 C 5.870411 4.958932 4.503416 3.885667 2.438438 20 C 4.940311 3.920610 3.176360 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622652 6.176565 3.871226 2.616972 2.687319 23 C 8.503035 8.397545 6.064572 4.789233 4.902417 24 C 8.808488 8.382391 6.025014 4.833168 4.740244 25 C 10.210791 9.654774 7.302039 6.185058 5.971864 26 C 11.291937 10.882149 8.500250 7.339171 7.180193 27 C 12.584531 12.072421 9.698288 8.585110 8.353699 28 C 12.902375 12.175162 9.860186 8.844147 8.506507 29 C 11.976986 11.099673 8.855905 7.920905 7.521909 30 C 10.613106 9.796621 7.529102 6.552899 6.196937 31 C 14.298764 13.510437 11.216702 10.236576 9.861803 32 H 1.080594 3.137306 4.464565 4.891815 5.498687 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195154 5.484125 4.174890 2.766663 2.218302 35 H 7.446395 6.914746 6.345707 5.379092 3.814334 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268473 9.315109 7.001849 5.728343 5.882282 38 H 11.217464 11.003556 8.619517 7.404038 7.348702 39 H 13.432252 13.013713 10.622383 9.482047 9.285724 40 H 12.407170 11.372985 9.224472 8.393378 7.923676 41 H 9.941884 8.980686 6.798045 5.919332 5.502451 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638894 3.743643 4.085129 3.663991 2.647629 22 C 3.118195 4.180247 4.713462 4.635764 3.879628 23 C 4.785094 5.671965 6.422389 6.699600 6.157465 24 C 4.860988 5.630520 6.082381 6.238059 5.773453 25 C 6.105761 6.701462 6.967959 7.142151 6.826928 26 C 7.152733 7.720176 8.096602 8.395865 8.116419 27 C 8.357623 8.823778 9.067746 9.361448 9.172632 28 C 8.656139 9.037625 9.059794 9.245460 9.128784 29 C 7.821270 8.191672 8.072489 8.128993 8.010077 30 C 6.520159 6.991714 6.969005 7.002001 6.781301 31 C 10.015471 10.325214 10.264070 10.451504 10.404227 32 H 5.661048 6.307445 6.994108 6.625279 5.796125 33 H 5.513203 6.101508 5.983735 4.897226 3.913716 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397864 4.405517 3.727519 2.718330 37 H 5.621232 6.458014 7.295520 7.673834 7.171084 38 H 7.187448 7.815237 8.373069 8.753678 8.424304 39 H 9.204320 9.662480 9.977130 10.338362 10.159133 40 H 8.325679 8.618134 8.322382 8.283542 8.230961 41 H 5.995450 6.456649 6.291120 6.174244 5.936762 42 H 4.305100 5.236830 5.259047 4.253084 2.952707 43 H 4.680179 5.869718 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342090 9.051072 9.478485 10.911181 33 H 5.010082 6.458026 8.786666 8.608774 9.785533 34 H 2.951545 3.071610 4.320598 4.694574 6.028827 35 H 4.933439 5.378267 6.852948 6.430205 7.136790 36 H 1.084755 2.125741 4.475431 3.908253 4.940365 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474873 6.207066 7.351731 43 H 3.058583 4.074476 6.036186 6.089139 7.363541 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925689 13.247124 13.642960 12.775560 11.401228 33 H 11.073779 12.194117 12.174523 11.022696 9.774937 34 H 6.933433 8.210329 8.679344 7.984179 6.664322 35 H 8.200572 9.059023 8.984222 8.029320 7.051808 36 H 6.271351 7.330498 7.305543 6.206328 4.917090 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740896 9.748192 8.641267 7.375077 43 H 8.489999 9.696134 9.919876 8.982763 7.668563 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461288 4.166536 0.000000 34 H 10.069505 5.609521 6.086301 0.000000 35 H 10.102821 8.014924 6.976100 4.187844 0.000000 36 H 8.619628 6.899849 4.881127 3.960583 5.188719 37 H 6.628215 9.737437 9.759315 5.031192 7.670950 38 H 4.579060 11.772581 11.295518 6.808541 8.527435 39 H 2.673688 14.051955 13.176444 8.977425 9.943172 40 H 2.673786 13.254277 11.195590 8.607824 8.223886 41 H 4.593419 10.782262 8.884593 6.286252 6.423966 42 H 11.050800 5.198768 2.576540 4.790043 6.250706 43 H 11.275483 4.796830 3.545795 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634689 2.242910 0.000000 39 H 8.334071 4.693355 2.450718 0.000000 40 H 6.514886 6.336639 4.950989 4.298106 0.000000 41 H 4.098336 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882795 10.717880 8.887719 43 H 3.195256 6.906442 8.553781 10.580831 9.396870 41 42 43 41 H 0.000000 42 H 6.536458 0.000000 43 H 7.011909 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203047 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4803850336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000022 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2227 184. 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 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000058 -0.000000499 2 9 0.000000612 0.000001923 -0.000000465 3 9 0.000001334 -0.000000066 0.000000672 4 8 -0.000000439 0.000000030 -0.000000227 5 1 -0.000000362 0.000000068 -0.000000239 6 7 0.000000893 -0.000000043 0.000000416 7 7 0.000000128 -0.000000038 0.000000094 8 7 0.000000409 -0.000000324 0.000000362 9 7 -0.000000309 -0.000000227 -0.000000028 10 7 -0.000000705 -0.000000598 0.000000010 11 6 0.000000345 0.000000070 0.000000166 12 6 0.000000899 -0.000000441 0.000000666 13 6 0.000000286 -0.000000626 0.000000367 14 6 -0.000000010 -0.000000187 0.000000064 15 6 0.000000603 0.000000324 0.000000023 16 6 0.000000366 0.000000893 -0.000000156 17 6 0.000000719 0.000001346 -0.000000197 18 6 0.000001286 0.000001286 0.000000146 19 6 0.000001528 0.000000797 0.000000415 20 6 0.000001047 0.000000261 0.000000416 21 6 0.000000121 -0.000000240 0.000000223 22 6 -0.000000289 -0.000000132 -0.000000101 23 6 -0.000001108 0.000000022 -0.000000577 24 6 -0.000000752 -0.000000166 -0.000000311 25 6 -0.000000723 -0.000000253 -0.000000273 26 6 -0.000001174 -0.000000181 -0.000000488 27 6 -0.000001158 -0.000000145 -0.000000436 28 6 -0.000000726 -0.000000426 -0.000000087 29 6 -0.000000288 -0.000000590 0.000000185 30 6 -0.000000260 -0.000000414 0.000000074 31 6 -0.000000610 -0.000000647 -0.000000365 32 1 0.000000224 0.000000372 -0.000000049 33 1 0.000001231 -0.000000600 0.000000858 34 1 -0.000000082 0.000000962 -0.000000439 35 1 0.000001509 0.000001568 0.000000111 36 1 0.000000354 -0.000000532 0.000000400 37 1 -0.000001550 0.000000142 -0.000000831 38 1 -0.000001562 -0.000000005 -0.000000768 39 1 -0.000001535 -0.000000180 -0.000000706 40 1 0.000000141 -0.000000710 0.000000335 41 1 0.000000120 -0.000000522 0.000000262 42 1 0.000000590 -0.000000848 0.000000626 43 1 -0.000000112 -0.000000980 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000030 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 67 79 80 127 DE= 1.09D-11 DEPred=-2.18D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00045 0.00199 0.00234 0.00311 0.00740 Eigenvalues --- 0.01081 0.01387 0.01544 0.01616 0.01810 Eigenvalues --- 0.01838 0.01912 0.01948 0.01951 0.02072 Eigenvalues --- 0.02123 0.02131 0.02170 0.02195 0.02209 Eigenvalues --- 0.02209 0.02226 0.02235 0.02339 0.02368 Eigenvalues --- 0.02403 0.02519 0.02566 0.02626 0.02716 Eigenvalues --- 0.02991 0.03633 0.03952 0.05227 0.05336 Eigenvalues --- 0.05599 0.05834 0.06440 0.06563 0.07019 Eigenvalues --- 0.07472 0.08411 0.09160 0.10365 0.12161 Eigenvalues --- 0.12978 0.14045 0.14936 0.15843 0.15901 Eigenvalues --- 0.15938 0.15988 0.16005 0.16014 0.16071 Eigenvalues --- 0.16549 0.17631 0.19229 0.19755 0.21212 Eigenvalues --- 0.21906 0.22214 0.22585 0.22842 0.23861 Eigenvalues --- 0.24011 0.24183 0.24349 0.24546 0.24972 Eigenvalues --- 0.25126 0.25816 0.25920 0.26657 0.27953 Eigenvalues --- 0.28919 0.29543 0.30635 0.30998 0.32408 Eigenvalues --- 0.32967 0.33877 0.34406 0.34981 0.35052 Eigenvalues --- 0.35237 0.35356 0.35380 0.35419 0.35480 Eigenvalues --- 0.35490 0.35553 0.35642 0.35760 0.35899 Eigenvalues --- 0.36039 0.36125 0.37035 0.40493 0.42559 Eigenvalues --- 0.42717 0.42927 0.44865 0.46015 0.46433 Eigenvalues --- 0.46698 0.47555 0.48072 0.48469 0.49040 Eigenvalues --- 0.50155 0.50935 0.51920 0.52407 0.53385 Eigenvalues --- 0.54741 0.56114 0.56439 0.60141 0.60521 Eigenvalues --- 0.64870 0.68448 1.29083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.82207463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41268 0.58732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 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-0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 -0.00000 0.00001 0.00001 1.18738 D58 -2.08270 0.00000 -0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00001 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08942 0.00000 -0.00001 0.00005 0.00003 -0.08938 D76 3.02494 0.00000 -0.00001 0.00005 0.00003 3.02497 D77 1.24998 0.00000 -0.00001 0.00004 0.00003 1.25001 D78 -1.91886 0.00000 -0.00001 0.00004 0.00003 -1.91883 D79 -2.68624 -0.00000 -0.00001 0.00004 0.00003 -2.68621 D80 0.42812 0.00000 -0.00001 0.00004 0.00003 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00003 -0.00001 -0.00004 3.13881 D86 -0.00275 -0.00000 -0.00003 -0.00001 -0.00004 -0.00280 D87 -0.00359 -0.00000 -0.00003 -0.00001 -0.00004 -0.00363 D88 3.13799 -0.00000 -0.00003 -0.00001 -0.00004 3.13795 D89 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.280883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736395 5.274832 7.320916 2 9 0 -1.123063 7.876778 3.772119 3 9 0 3.835497 9.718894 3.966025 4 8 0 3.139517 5.676845 4.877747 5 1 0 3.375758 5.429609 3.957694 6 7 0 5.315257 7.409274 0.968789 7 7 0 4.492616 6.003545 2.517640 8 7 0 4.995973 7.113681 3.109383 9 7 0 2.017743 7.547263 8.472104 10 7 0 -0.450948 9.375546 15.436312 11 6 0 4.704426 6.230976 1.235749 12 6 0 5.476662 7.937749 2.169077 13 6 0 4.934624 7.259129 4.554448 14 6 0 3.531354 6.986399 5.059809 15 6 0 2.381316 8.044123 4.921551 16 6 0 1.045416 7.519561 4.568110 17 6 0 0.091965 8.346678 4.105581 18 6 0 0.284451 9.777057 4.191870 19 6 0 1.559814 10.217615 4.181926 20 6 0 2.589986 9.395358 4.385754 21 6 0 3.041199 7.614141 6.291959 22 6 0 2.292253 6.927069 7.364077 23 6 0 1.092795 5.481147 8.897046 24 6 0 1.334494 6.743302 9.357974 25 6 0 0.942932 7.293602 10.668789 26 6 0 0.244940 6.523200 11.605677 27 6 0 -0.115674 7.053193 12.831481 28 6 0 0.219791 8.374864 13.142179 29 6 0 0.916726 9.154808 12.215401 30 6 0 1.272205 8.614021 10.991723 31 6 0 -0.151418 8.928557 14.411427 32 1 0 4.408226 5.522837 0.475166 33 1 0 5.924553 8.892993 2.399438 34 1 0 0.838232 6.466226 4.697961 35 1 0 -0.579197 10.397454 4.425236 36 1 0 3.648572 8.419275 6.691396 37 1 0 0.584107 4.666016 9.389179 38 1 0 -0.023053 5.497345 11.381891 39 1 0 -0.656188 6.448266 13.550048 40 1 0 1.176549 10.179067 12.456470 41 1 0 1.812006 9.211794 10.268453 42 1 0 5.280233 8.255167 4.811198 43 1 0 5.595958 6.520740 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744694 5.124692 4.313861 0.981546 0.000000 6 N 7.596947 7.037698 4.062937 4.797407 4.076062 7 N 5.585628 6.051328 4.041466 2.740021 1.910636 8 N 5.634112 6.201946 2.977864 2.939054 2.486126 9 N 2.562875 5.662428 5.322119 4.204312 5.168032 10 N 9.352004 11.779280 12.249856 11.749686 12.726852 11 C 6.837592 6.565170 4.513869 4.002518 3.133134 12 C 6.900882 6.791895 3.015779 4.232119 3.728768 13 C 4.671129 6.139145 2.757674 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394822 18 C 5.671781 2.401738 3.558695 5.043171 5.339600 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214483 22 C 1.743768 5.046632 4.660756 2.909081 3.875541 23 C 1.714926 6.075685 7.056619 4.514657 5.441670 24 C 2.543135 6.206942 6.646975 4.946502 5.920775 25 C 3.989144 7.223053 7.692595 6.401177 7.377799 26 C 4.705533 8.066488 9.026009 7.372919 8.336043 27 C 6.079395 9.152330 10.065486 8.703590 9.673170 28 C 6.767377 9.478891 9.953971 9.170875 10.148371 29 C 6.299369 8.779699 8.768673 8.418919 9.386889 30 C 4.984022 7.642219 7.559870 7.035236 8.002685 31 C 8.196883 10.735232 11.208325 10.596931 11.574288 32 H 7.352855 6.856099 5.488261 4.584327 3.633549 33 H 7.406261 7.251609 2.738697 4.923622 4.573789 34 H 3.017617 2.587183 4.483211 2.439541 2.839297 35 H 6.323621 2.660106 4.490082 6.026421 6.367083 36 H 3.733663 5.620052 3.025160 3.327068 4.060253 37 H 2.444614 6.691396 8.094054 5.282510 6.154464 38 H 4.431330 8.048624 9.365092 7.234497 8.165488 39 H 6.775211 9.892751 11.078165 9.497962 10.455023 40 H 7.123122 9.273980 8.908952 9.031074 9.981136 41 H 4.918674 7.252534 6.638694 6.581630 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665762 6.966126 3.798175 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149522 0.000000 10 N 15.697916 14.237321 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200330 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324713 14 C 4.483032 2.890095 2.442431 3.774830 11.368314 15 C 4.963403 3.794778 3.314529 3.603537 10.970624 16 C 5.585590 4.287880 4.230782 4.023351 11.126617 17 C 6.164492 5.232357 5.153832 4.838822 11.390293 18 C 6.426792 5.895006 5.519401 5.128029 11.275616 19 C 5.684574 5.397181 4.753098 5.074062 11.463570 20 C 4.800758 4.314423 3.553019 4.521191 11.461348 21 C 5.792189 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309588 7.570413 7.251793 1.377661 6.860225 25 C 10.640517 8.983638 8.579285 2.458656 5.385783 26 C 11.816794 10.045159 9.752333 3.743103 4.826375 27 C 13.051638 11.345193 10.984160 4.878498 3.505835 28 C 13.232066 11.694487 11.183000 5.072195 2.591197 29 C 12.201649 10.805740 10.184597 4.220038 3.506212 30 C 10.874598 9.433754 8.845831 2.835891 4.827375 31 C 14.591000 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902526 4.280467 4.497731 4.099274 11.199925 35 H 7.457937 6.976292 6.602814 5.589707 11.059138 36 H 6.045343 4.895754 4.043622 2.567281 9.705363 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961046 9.810073 4.102910 5.626888 39 H 13.959576 12.182857 11.891055 5.843220 3.488421 40 H 12.520682 11.278814 10.552375 4.848626 3.489104 41 H 10.099782 8.806454 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124138 43 H 4.151365 2.778091 2.083262 5.080778 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696360 1.568593 0.000000 16 C 5.114042 5.056301 3.897941 2.589579 1.478078 17 C 5.829830 5.736918 4.983531 3.819726 2.449178 18 C 6.391362 5.868032 5.300522 4.368464 2.816441 19 C 5.870420 4.958936 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580616 22 C 6.622652 6.176565 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064571 4.789232 4.902417 24 C 8.808488 8.382393 6.025021 4.833169 4.740234 25 C 10.210791 9.654778 7.302052 6.185060 5.971849 26 C 11.291936 10.882155 8.500268 7.339173 7.180171 27 C 12.584529 12.072428 9.698308 8.585113 8.353675 28 C 12.902375 12.175169 9.860205 8.844151 8.506486 29 C 11.976987 11.099679 8.855919 7.920908 7.521894 30 C 10.613107 9.796626 7.529113 6.552901 6.196926 31 C 14.298764 13.510445 11.216722 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891816 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195162 5.484129 4.174892 2.766663 2.218302 35 H 7.446411 6.914754 6.345707 5.379090 3.814333 36 H 5.972232 4.901546 2.750711 2.174615 2.208852 37 H 9.268471 9.315107 7.001846 5.728341 5.882284 38 H 11.217462 11.003562 8.619536 7.404040 7.348677 39 H 13.432250 13.013720 10.622405 9.482050 9.285696 40 H 12.407172 11.372992 9.224485 8.393381 7.923664 41 H 9.941886 8.980690 6.798051 5.919334 5.502447 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663989 2.647630 22 C 3.118186 4.180234 4.713449 4.635757 3.879627 23 C 4.785088 5.671954 6.422379 6.699596 6.157465 24 C 4.860962 5.630482 6.082343 6.238036 5.773442 25 C 6.105723 6.701404 6.967900 7.142113 6.826910 26 C 7.152682 7.720098 8.096523 8.395813 8.116392 27 C 8.357567 8.823692 9.067658 9.361389 9.172602 28 C 8.656089 9.037546 9.059712 9.245406 9.128758 29 C 7.821232 8.191611 8.072424 8.128951 8.010059 30 C 6.520129 6.991665 6.968953 7.001968 6.781287 31 C 10.015417 10.325129 10.263980 10.451444 10.404197 32 H 5.661058 6.307463 6.994125 6.625289 5.796129 33 H 5.513205 6.101513 5.983739 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405510 3.727516 2.718331 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187391 7.815152 8.372986 8.753622 8.424275 39 H 9.204257 9.662384 9.977032 10.338296 10.159099 40 H 8.325647 8.618081 8.322324 8.283505 8.230945 41 H 5.995434 6.456621 6.291090 6.174227 5.936758 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330671 7.342091 9.051070 9.478483 10.911179 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071601 4.320590 4.694548 6.028790 35 H 4.933432 5.378251 6.852935 6.430159 7.136717 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351746 43 H 3.058582 4.074479 6.036185 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642956 12.775559 11.401228 33 H 11.073787 12.194126 12.174533 11.022704 9.774943 34 H 6.933382 8.210275 8.679297 7.984144 6.664293 35 H 8.200474 9.058912 8.984117 8.029236 7.051742 36 H 6.271361 7.330509 7.305554 6.206338 4.917098 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740918 9.748213 8.641283 7.375090 43 H 8.490032 9.696171 9.919909 8.982787 7.668581 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069455 5.609530 6.086302 0.000000 35 H 10.102706 8.014944 6.976103 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188709 37 H 6.628214 9.737436 9.759312 5.031189 7.670944 38 H 4.579060 11.772574 11.295525 6.808484 8.527333 39 H 2.673688 14.051948 13.176454 8.977364 9.943048 40 H 2.673785 13.254277 11.195598 8.607794 8.223810 41 H 4.593418 10.782264 8.884597 6.286236 6.423926 42 H 11.050823 5.198768 2.576540 4.790043 6.250703 43 H 11.275519 4.796829 3.545796 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634700 2.242911 0.000000 39 H 8.334084 4.693355 2.450718 0.000000 40 H 6.514894 6.336639 4.950988 4.298106 0.000000 41 H 4.098341 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882816 10.717905 8.887733 43 H 3.195254 6.906438 8.553817 10.580873 9.396891 41 42 43 41 H 0.000000 42 H 6.536464 0.000000 43 H 7.011917 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813626215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000057 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1843 675. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 0.000000227 -0.000000573 2 9 0.000000537 0.000001907 -0.000000524 3 9 0.000001336 -0.000000042 0.000000690 4 8 -0.000000377 0.000000044 -0.000000215 5 1 -0.000000386 0.000000047 -0.000000261 6 7 0.000000881 -0.000000169 0.000000738 7 7 -0.000000046 -0.000000256 0.000000038 8 7 0.000000512 -0.000000336 0.000000537 9 7 -0.000000046 -0.000000319 -0.000000066 10 7 -0.000000599 -0.000000713 -0.000000175 11 6 0.000000498 0.000000264 -0.000000010 12 6 0.000000899 -0.000000270 0.000000227 13 6 0.000000235 -0.000000591 0.000000462 14 6 0.000000071 -0.000000306 0.000000161 15 6 0.000000277 0.000000388 0.000000331 16 6 0.000000413 0.000000842 -0.000000178 17 6 0.000000949 0.000001238 -0.000000142 18 6 0.000001221 0.000001396 0.000000047 19 6 0.000001490 0.000000768 0.000000441 20 6 0.000001169 0.000000214 0.000000431 21 6 0.000000043 -0.000000135 0.000000005 22 6 -0.000000359 -0.000000148 -0.000000162 23 6 -0.000001225 -0.000000018 -0.000000572 24 6 -0.000000790 -0.000000110 -0.000000245 25 6 -0.000000737 -0.000000260 -0.000000217 26 6 -0.000001155 -0.000000142 -0.000000556 27 6 -0.000001173 -0.000000579 -0.000000564 28 6 -0.000000626 -0.000000508 -0.000000307 29 6 -0.000000129 -0.000000415 -0.000000133 30 6 -0.000000277 -0.000000455 0.000000010 31 6 -0.000000858 -0.000000293 0.000000391 32 1 0.000000224 0.000000354 0.000000008 33 1 0.000001244 -0.000000645 0.000000886 34 1 -0.000000082 0.000001049 -0.000000439 35 1 0.000001482 0.000001552 0.000000071 36 1 0.000000342 -0.000000563 0.000000421 37 1 -0.000001572 0.000000141 -0.000000805 38 1 -0.000001504 -0.000000003 -0.000000735 39 1 -0.000001483 -0.000000191 -0.000000603 40 1 0.000000085 -0.000000646 0.000000372 41 1 0.000000026 -0.000000507 0.000000251 42 1 0.000000610 -0.000000807 0.000000625 43 1 -0.000000125 -0.000001003 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000658 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 0.000000088 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 66 67 79 80 128 DE= -1.36D-12 DEPred=-1.28D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00196 0.00233 0.00293 0.00772 Eigenvalues --- 0.01102 0.01344 0.01545 0.01614 0.01825 Eigenvalues --- 0.01847 0.01921 0.01941 0.02030 0.02077 Eigenvalues --- 0.02124 0.02133 0.02170 0.02197 0.02201 Eigenvalues --- 0.02211 0.02225 0.02235 0.02351 0.02371 Eigenvalues --- 0.02396 0.02509 0.02570 0.02607 0.02858 Eigenvalues --- 0.03018 0.03600 0.03898 0.05221 0.05439 Eigenvalues --- 0.05591 0.05827 0.06439 0.06562 0.06930 Eigenvalues --- 0.07469 0.08449 0.09181 0.10487 0.12157 Eigenvalues --- 0.13007 0.14406 0.14847 0.15840 0.15903 Eigenvalues --- 0.15939 0.15993 0.16008 0.16015 0.16063 Eigenvalues --- 0.16616 0.17654 0.19171 0.19718 0.21222 Eigenvalues --- 0.21856 0.22182 0.22571 0.22830 0.23823 Eigenvalues --- 0.24036 0.24215 0.24354 0.24591 0.24971 Eigenvalues --- 0.25126 0.25815 0.25901 0.26702 0.27954 Eigenvalues --- 0.28992 0.29666 0.30900 0.31018 0.32393 Eigenvalues --- 0.32952 0.33922 0.34418 0.34967 0.35047 Eigenvalues --- 0.35233 0.35369 0.35379 0.35420 0.35471 Eigenvalues --- 0.35487 0.35552 0.35646 0.35759 0.35897 Eigenvalues --- 0.36039 0.36122 0.37064 0.40477 0.42518 Eigenvalues --- 0.42695 0.42833 0.44891 0.46013 0.46493 Eigenvalues --- 0.46769 0.47561 0.48224 0.48564 0.49090 Eigenvalues --- 0.50269 0.50966 0.52076 0.52322 0.53574 Eigenvalues --- 0.54757 0.56162 0.56454 0.60154 0.60541 Eigenvalues --- 0.64876 0.68444 1.29548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.76868762D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19136 0.80864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 0.00000 1.97120 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-0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00000 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00001 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00003 0.00001 -0.00002 -0.08940 D76 3.02497 -0.00000 -0.00003 0.00001 -0.00002 3.02495 D77 1.25001 0.00000 -0.00002 0.00001 -0.00002 1.24999 D78 -1.91883 -0.00000 -0.00002 0.00001 -0.00002 -1.91884 D79 -2.68621 0.00000 -0.00002 0.00001 -0.00002 -2.68623 D80 0.42815 -0.00000 -0.00002 0.00001 -0.00002 0.42813 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13881 0.00000 0.00004 0.00000 0.00004 3.13885 D86 -0.00280 0.00000 0.00004 0.00000 0.00004 -0.00276 D87 -0.00363 0.00000 0.00004 0.00000 0.00004 -0.00359 D88 3.13795 0.00000 0.00004 0.00000 0.00004 3.13798 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.244879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736352 5.274846 7.320902 2 9 0 -1.123058 7.876781 3.772076 3 9 0 3.835501 9.718896 3.966032 4 8 0 3.139508 5.676847 4.877749 5 1 0 3.375755 5.429609 3.957697 6 7 0 5.315274 7.409269 0.968803 7 7 0 4.492625 6.003541 2.517650 8 7 0 4.995978 7.113678 3.109396 9 7 0 2.017734 7.547264 8.472104 10 7 0 -0.450908 9.375531 15.436335 11 6 0 4.704442 6.230971 1.235761 12 6 0 5.476672 7.937746 2.169091 13 6 0 4.934619 7.259128 4.554460 14 6 0 3.531346 6.986401 5.059811 15 6 0 2.381310 8.044127 4.921545 16 6 0 1.045413 7.519565 4.568091 17 6 0 0.091968 8.346682 4.105550 18 6 0 0.284453 9.777061 4.191837 19 6 0 1.559816 10.217618 4.181907 20 6 0 2.589986 9.395360 4.385747 21 6 0 3.041182 7.614145 6.291957 22 6 0 2.292232 6.927075 7.364072 23 6 0 1.092759 5.481159 8.897035 24 6 0 1.334477 6.743307 9.357972 25 6 0 0.942929 7.293603 10.668793 26 6 0 0.244968 6.523189 11.605695 27 6 0 -0.115635 7.053179 12.831503 28 6 0 0.219810 8.374856 13.142192 29 6 0 0.916715 9.154812 12.215400 30 6 0 1.272183 8.614028 10.991717 31 6 0 -0.151387 8.928546 14.411446 32 1 0 4.408247 5.522830 0.475177 33 1 0 5.924561 8.892990 2.399453 34 1 0 0.838226 6.466230 4.697942 35 1 0 -0.579197 10.397459 4.425192 36 1 0 3.648554 8.419279 6.691397 37 1 0 0.584060 4.666031 9.389163 38 1 0 -0.023006 5.497327 11.381917 39 1 0 -0.656124 6.448243 13.550082 40 1 0 1.176522 10.179076 12.456462 41 1 0 1.811960 9.211809 10.268437 42 1 0 5.280229 8.255166 4.811211 43 1 0 5.595949 6.520739 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247900 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845953 4.922570 4.201642 0.000000 5 H 3.744695 5.124688 4.313863 0.981547 0.000000 6 N 7.596947 7.037686 4.062941 4.797405 4.076061 7 N 5.585630 6.051323 4.041471 2.740021 1.910636 8 N 5.634115 6.201941 2.977867 2.939054 2.486127 9 N 2.562875 5.662457 5.322119 4.204311 5.168032 10 N 9.352004 11.779345 12.249859 11.749685 12.726852 11 C 6.837592 6.565161 4.513874 4.002517 3.133134 12 C 6.900883 6.791885 3.015781 4.232118 3.728768 13 C 4.671134 6.139143 2.757674 2.414654 2.476554 14 C 3.356182 4.910653 2.958951 1.378990 1.913756 15 C 3.720457 3.691866 2.415063 2.486121 2.958653 16 C 3.618580 2.337415 3.603349 2.806552 3.189199 17 C 4.741167 1.344730 3.989546 4.124538 4.394819 18 C 5.671772 2.401738 3.558696 5.043171 5.339598 19 C 5.857938 3.584032 2.339673 4.857800 5.125713 20 C 5.130542 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874390 3.235868 2.400579 3.214484 22 C 1.743768 5.046641 4.660753 2.909081 3.875541 23 C 1.714927 6.075694 7.056617 4.514658 5.441671 24 C 2.543135 6.206970 6.646974 4.946501 5.920776 25 C 3.989144 7.223095 7.692595 6.401176 7.377799 26 C 4.705533 8.066554 9.026013 7.372918 8.336043 27 C 6.079395 9.152401 10.065490 8.703589 9.673170 28 C 6.767377 9.478948 9.953973 9.170874 10.148370 29 C 6.299369 8.779736 8.768670 8.418918 9.386888 30 C 4.984022 7.642246 7.559866 7.035236 8.002685 31 C 8.196883 10.735294 11.208327 10.596930 11.574288 32 H 7.352854 6.856089 5.488267 4.584327 3.633548 33 H 7.406262 7.251600 2.738697 4.923621 4.573789 34 H 3.017606 2.587183 4.483212 2.439541 2.839296 35 H 6.323611 2.660105 4.490082 6.026421 6.367082 36 H 3.733665 5.620055 3.025155 3.327068 4.060254 37 H 2.444614 6.691400 8.094051 5.282512 6.154465 38 H 4.431330 8.048702 9.365098 7.234496 8.165488 39 H 6.775212 9.892834 11.078172 9.497960 10.455023 40 H 7.123122 9.274007 8.908947 9.031073 9.981135 41 H 4.918674 7.252540 6.638686 6.581630 7.521697 42 H 5.266870 6.498081 2.223527 3.351841 3.512730 43 H 4.665771 6.966124 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149519 0.000000 10 N 15.697914 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892768 12.324701 14 C 4.483031 2.890095 2.442431 3.774829 11.368313 15 C 4.963402 3.794780 3.314530 3.603544 10.970638 16 C 5.585585 4.287879 4.230780 4.023369 11.126649 17 C 6.164483 5.232353 5.153828 4.838847 11.390344 18 C 6.426784 5.895004 5.519398 5.128055 11.275669 19 C 5.684569 5.397181 4.753097 5.074078 11.463606 20 C 4.800757 4.314425 3.553020 4.521199 11.461366 21 C 5.792188 4.352714 3.768341 2.409349 9.945693 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169171 2.303245 7.766047 24 C 9.309587 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579281 2.458656 5.385783 26 C 11.816794 10.045157 9.752327 3.743103 4.826375 27 C 13.051637 11.345191 10.984153 4.878498 3.505835 28 C 13.232064 11.694485 11.182994 5.072195 2.591197 29 C 12.201647 10.805739 10.184593 4.220037 3.506213 30 C 10.874596 9.433753 8.845829 2.835891 4.827376 31 C 14.590998 13.099041 12.550914 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345159 14.520321 34 H 5.902522 4.280466 4.497730 4.099290 11.199955 35 H 7.457929 6.976289 6.602811 5.589737 11.059207 36 H 6.045342 4.895754 4.043622 2.567276 9.705356 37 H 10.040529 8.017700 8.055525 3.346330 7.734263 38 H 11.856884 9.961044 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891047 5.843220 3.488421 40 H 12.520679 11.278812 10.552372 4.848626 3.489105 41 H 10.099780 8.806454 8.111226 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124125 43 H 4.151366 2.778090 2.083262 5.080767 12.382824 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143499 2.696361 1.568594 0.000000 16 C 5.114039 5.056296 3.897940 2.589578 1.478078 17 C 5.829823 5.736910 4.983530 3.819726 2.449178 18 C 6.391357 5.868025 5.300522 4.368464 2.816442 19 C 5.870417 4.958932 4.503416 3.885667 2.438438 20 C 4.940314 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789233 4.902417 24 C 8.808488 8.382391 6.025017 4.833168 4.740240 25 C 10.210791 9.654775 7.302044 6.185059 5.971858 26 C 11.291936 10.882150 8.500256 7.339172 7.180186 27 C 12.584530 12.072423 9.698295 8.585111 8.353691 28 C 12.902375 12.175164 9.860194 8.844149 8.506498 29 C 11.976986 11.099675 8.855912 7.920907 7.521900 30 C 10.613107 9.796623 7.529108 6.552900 6.196930 31 C 14.298764 13.510440 11.216710 10.236578 9.861793 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195158 5.484125 4.174891 2.766663 2.218302 35 H 7.446404 6.914747 6.345707 5.379092 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208851 37 H 9.268471 9.315107 7.001848 5.728342 5.882283 38 H 11.217463 11.003557 8.619522 7.404038 7.348696 39 H 13.432252 13.013715 10.622390 9.482048 9.285715 40 H 12.407171 11.372988 9.224480 8.393380 7.923667 41 H 9.941885 8.980688 6.798051 5.919334 5.502444 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663990 2.647629 22 C 3.118191 4.180241 4.713457 4.635761 3.879627 23 C 4.785091 5.671961 6.422385 6.699598 6.157465 24 C 4.860977 5.630504 6.082365 6.238050 5.773448 25 C 6.105745 6.701438 6.967935 7.142136 6.826920 26 C 7.152716 7.720150 8.096575 8.395847 8.116410 27 C 8.357603 8.823747 9.067714 9.361427 9.172621 28 C 8.656117 9.037591 9.059759 9.245437 9.128773 29 C 7.821249 8.191639 8.072455 8.128970 8.010066 30 C 6.520141 6.991686 6.968976 7.001981 6.781292 31 C 10.015448 10.325177 10.264031 10.451478 10.404214 32 H 5.661055 6.307457 6.994120 6.625287 5.796130 33 H 5.513200 6.101505 5.983731 4.897222 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405514 3.727518 2.718331 37 H 5.621231 6.458012 7.295518 7.673834 7.171085 38 H 7.187433 7.815213 8.373046 8.753663 8.424297 39 H 9.204299 9.662448 9.977097 10.338340 10.159122 40 H 8.325659 8.618101 8.322346 8.283518 8.230949 41 H 5.995434 6.456624 6.291093 6.174226 5.936754 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342091 9.051071 9.478484 10.911180 33 H 5.010080 6.458024 8.786664 8.608774 9.785534 34 H 2.951544 3.071606 4.320595 4.694563 6.028812 35 H 4.933436 5.378261 6.852943 6.430186 7.136760 36 H 1.084755 2.125741 4.475431 3.908255 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474873 6.207069 7.351737 43 H 3.058583 4.074477 6.036185 6.089144 7.363550 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247122 13.642959 12.775559 11.401228 33 H 11.073781 12.194119 12.174526 11.022699 9.774939 34 H 6.933416 8.210309 8.679324 7.984160 6.664305 35 H 8.200539 9.058983 8.984177 8.029276 7.051772 36 H 6.271354 7.330502 7.305547 6.206333 4.917095 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632416 9.740904 9.748201 8.641275 7.375084 43 H 8.490009 9.696146 9.919889 8.982776 7.668574 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069483 5.609527 6.086298 0.000000 35 H 10.102771 8.014937 6.976096 4.187844 0.000000 36 H 8.619632 6.899850 4.881126 3.960582 5.188715 37 H 6.628215 9.737436 9.759313 5.031190 7.670948 38 H 4.579060 11.772579 11.295518 6.808525 8.527406 39 H 2.673688 14.051953 13.176446 8.977405 9.943130 40 H 2.673785 13.254277 11.195594 8.607805 8.223840 41 H 4.593419 10.782263 8.884595 6.286237 6.423932 42 H 11.050810 5.198769 2.576540 4.790043 6.250704 43 H 11.275498 4.796828 3.545797 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334075 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950988 4.298106 0.000000 41 H 4.098341 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882801 10.717888 8.887728 43 H 3.195254 6.906440 8.553790 10.580843 9.396883 41 42 43 41 H 0.000000 42 H 6.536464 0.000000 43 H 7.011918 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807714674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000042 0.000027 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2835 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1211 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000028 -0.000000490 2 9 0.000000763 0.000001945 -0.000000426 3 9 0.000001246 -0.000000123 0.000000709 4 8 -0.000000431 0.000000026 -0.000000214 5 1 -0.000000380 0.000000105 -0.000000221 6 7 0.000000882 -0.000000088 0.000000369 7 7 0.000000157 0.000000090 0.000000106 8 7 0.000000393 -0.000000465 0.000000315 9 7 -0.000000362 -0.000000213 0.000000023 10 7 -0.000000707 -0.000000603 -0.000000038 11 6 0.000000352 0.000000046 0.000000168 12 6 0.000000876 -0.000000413 0.000000773 13 6 0.000000252 -0.000000639 0.000000310 14 6 0.000000114 -0.000000204 0.000000104 15 6 0.000000650 0.000000370 0.000000126 16 6 0.000000284 0.000000904 -0.000000246 17 6 0.000000536 0.000001443 -0.000000248 18 6 0.000001370 0.000001214 0.000000154 19 6 0.000001458 0.000000712 0.000000445 20 6 0.000001135 0.000000411 0.000000354 21 6 0.000000144 -0.000000233 0.000000102 22 6 -0.000000351 -0.000000147 -0.000000079 23 6 -0.000001138 0.000000074 -0.000000560 24 6 -0.000000709 -0.000000189 -0.000000339 25 6 -0.000000711 -0.000000268 -0.000000271 26 6 -0.000001193 -0.000000157 -0.000000534 27 6 -0.000001193 -0.000000284 -0.000000489 28 6 -0.000000696 -0.000000453 -0.000000188 29 6 -0.000000215 -0.000000529 0.000000087 30 6 -0.000000229 -0.000000451 0.000000061 31 6 -0.000000665 -0.000000556 -0.000000098 32 1 0.000000213 0.000000369 -0.000000058 33 1 0.000001260 -0.000000580 0.000000853 34 1 -0.000000098 0.000000864 -0.000000416 35 1 0.000001518 0.000001554 0.000000104 36 1 0.000000369 -0.000000538 0.000000416 37 1 -0.000001535 0.000000151 -0.000000837 38 1 -0.000001553 -0.000000002 -0.000000761 39 1 -0.000001539 -0.000000180 -0.000000680 40 1 0.000000131 -0.000000686 0.000000349 41 1 0.000000107 -0.000000521 0.000000271 42 1 0.000000602 -0.000000818 0.000000643 43 1 -0.000000135 -0.000000965 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 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 66 67 79 80 129 DE= -1.91D-11 DEPred=-5.24D-11 R= 3.64D-01 Trust test= 3.64D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00045 0.00199 0.00244 0.00309 0.00757 Eigenvalues --- 0.01109 0.01258 0.01533 0.01618 0.01707 Eigenvalues --- 0.01838 0.01886 0.01944 0.01957 0.02074 Eigenvalues --- 0.02122 0.02130 0.02170 0.02197 0.02206 Eigenvalues --- 0.02211 0.02219 0.02235 0.02310 0.02370 Eigenvalues --- 0.02398 0.02494 0.02552 0.02599 0.02694 Eigenvalues --- 0.03012 0.03554 0.03926 0.05217 0.05262 Eigenvalues --- 0.05609 0.05822 0.06445 0.06566 0.06955 Eigenvalues --- 0.07476 0.08474 0.09173 0.10374 0.11926 Eigenvalues --- 0.12990 0.14250 0.14850 0.15844 0.15879 Eigenvalues --- 0.15939 0.15987 0.16006 0.16013 0.16069 Eigenvalues --- 0.16522 0.17581 0.19399 0.19706 0.21211 Eigenvalues --- 0.21886 0.22217 0.22606 0.22844 0.23833 Eigenvalues --- 0.24012 0.24185 0.24341 0.24505 0.24970 Eigenvalues --- 0.25122 0.25703 0.25935 0.26703 0.27901 Eigenvalues --- 0.28972 0.29510 0.30820 0.30998 0.32422 Eigenvalues --- 0.32965 0.33936 0.34413 0.34988 0.35053 Eigenvalues --- 0.35225 0.35348 0.35380 0.35431 0.35466 Eigenvalues --- 0.35483 0.35554 0.35636 0.35683 0.35915 Eigenvalues --- 0.36038 0.36115 0.36724 0.40377 0.42364 Eigenvalues --- 0.42621 0.42766 0.44755 0.46007 0.46444 Eigenvalues --- 0.46664 0.47682 0.48038 0.48428 0.49040 Eigenvalues --- 0.50089 0.50963 0.51885 0.52364 0.53185 Eigenvalues --- 0.54779 0.56077 0.56441 0.59904 0.60328 Eigenvalues --- 0.64830 0.67646 1.28135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.90363352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76684 0.23316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 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0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00000 0.00001 -0.08940 D76 3.02495 0.00000 0.00000 0.00000 0.00001 3.02496 D77 1.24999 0.00000 0.00000 0.00000 0.00001 1.24999 D78 -1.91884 0.00000 0.00000 0.00000 0.00001 -1.91884 D79 -2.68623 -0.00000 0.00000 0.00000 0.00001 -2.68622 D80 0.42813 0.00000 0.00000 0.00000 0.00001 0.42813 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 -0.00001 0.00000 -0.00001 3.13884 D86 -0.00276 -0.00000 -0.00001 0.00000 -0.00001 -0.00277 D87 -0.00359 -0.00000 -0.00001 0.00000 -0.00001 -0.00360 D88 3.13798 -0.00000 -0.00001 0.00000 -0.00001 3.13798 D89 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000007 0.000004 NO Predicted change in Energy=-4.252641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736365 5.274842 7.320906 2 9 0 -1.123059 7.876783 3.772089 3 9 0 3.835501 9.718895 3.966029 4 8 0 3.139510 5.676846 4.877748 5 1 0 3.375755 5.429609 3.957696 6 7 0 5.315270 7.409270 0.968799 7 7 0 4.492620 6.003542 2.517647 8 7 0 4.995977 7.113678 3.109392 9 7 0 2.017736 7.547264 8.472104 10 7 0 -0.450921 9.375536 15.436327 11 6 0 4.704436 6.230973 1.235757 12 6 0 5.476670 7.937745 2.169086 13 6 0 4.934621 7.259128 4.554456 14 6 0 3.531349 6.986400 5.059810 15 6 0 2.381312 8.044126 4.921547 16 6 0 1.045414 7.519565 4.568097 17 6 0 0.091967 8.346683 4.105560 18 6 0 0.284453 9.777061 4.191847 19 6 0 1.559816 10.217617 4.181913 20 6 0 2.589987 9.395360 4.385750 21 6 0 3.041187 7.614144 6.291958 22 6 0 2.292238 6.927073 7.364074 23 6 0 1.092771 5.481155 8.897039 24 6 0 1.334482 6.743305 9.357973 25 6 0 0.942930 7.293602 10.668792 26 6 0 0.244963 6.523191 11.605691 27 6 0 -0.115644 7.053181 12.831498 28 6 0 0.219804 8.374858 13.142188 29 6 0 0.916715 9.154812 12.215399 30 6 0 1.272187 8.614027 10.991717 31 6 0 -0.151398 8.928549 14.411440 32 1 0 4.408238 5.522833 0.475174 33 1 0 5.924562 8.892989 2.399449 34 1 0 0.838227 6.466230 4.697947 35 1 0 -0.579196 10.397459 4.425206 36 1 0 3.648560 8.419278 6.691397 37 1 0 0.584074 4.666027 9.389168 38 1 0 -0.023014 5.497330 11.381911 39 1 0 -0.656138 6.448247 13.550074 40 1 0 1.176524 10.179075 12.456462 41 1 0 1.811968 9.211806 10.268439 42 1 0 5.280231 8.255165 4.811207 43 1 0 5.595951 6.520738 5.014237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845952 4.922570 4.201641 0.000000 5 H 3.744694 5.124689 4.313862 0.981546 0.000000 6 N 7.596947 7.037690 4.062940 4.797406 4.076062 7 N 5.585628 6.051323 4.041468 2.740021 1.910636 8 N 5.634114 6.201943 2.977866 2.939053 2.486127 9 N 2.562875 5.662448 5.322120 4.204311 5.168032 10 N 9.352004 11.779325 12.249859 11.749685 12.726852 11 C 6.837592 6.565163 4.513872 4.002517 3.133133 12 C 6.900883 6.791889 3.015781 4.232118 3.728768 13 C 4.671132 6.139143 2.757674 2.414654 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720459 3.691866 2.415063 2.486121 2.958653 16 C 3.618584 2.337415 3.603349 2.806552 3.189199 17 C 4.741171 1.344730 3.989546 4.124539 4.394820 18 C 5.671775 2.401738 3.558695 5.043171 5.339598 19 C 5.857941 3.584032 2.339673 4.857800 5.125712 20 C 5.130544 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874389 3.235870 2.400579 3.214484 22 C 1.743768 5.046638 4.660755 2.909081 3.875541 23 C 1.714927 6.075693 7.056618 4.514658 5.441671 24 C 2.543135 6.206962 6.646975 4.946501 5.920775 25 C 3.989144 7.223082 7.692596 6.401176 7.377799 26 C 4.705533 8.066537 9.026013 7.372918 8.336043 27 C 6.079395 9.152382 10.065490 8.703589 9.673169 28 C 6.767377 9.478930 9.953973 9.170874 10.148370 29 C 6.299369 8.779722 8.768671 8.418918 9.386888 30 C 4.984022 7.642235 7.559868 7.035236 8.002685 31 C 8.196883 10.735275 11.208327 10.596930 11.574288 32 H 7.352853 6.856090 5.488264 4.584326 3.633548 33 H 7.406262 7.251605 2.738699 4.923622 4.573789 34 H 3.017610 2.587183 4.483211 2.439541 2.839296 35 H 6.323615 2.660105 4.490082 6.026421 6.367082 36 H 3.733664 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691400 8.094053 5.282511 6.154464 38 H 4.431330 8.048683 9.365098 7.234496 8.165488 39 H 6.775212 9.892812 11.078171 9.497960 10.455023 40 H 7.123122 9.273994 8.908949 9.031073 9.981136 41 H 4.918674 7.252533 6.638689 6.581630 7.521697 42 H 5.266868 6.498081 2.223528 3.351841 3.512730 43 H 4.665768 6.966124 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149520 0.000000 10 N 15.697915 14.237319 13.665213 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200328 14.602166 13 C 3.608930 2.433198 1.453661 4.892770 12.324705 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963403 3.794778 3.314530 3.603542 10.970634 16 C 5.585587 4.287878 4.230781 4.023363 11.126639 17 C 6.164487 5.232353 5.153829 4.838839 11.390328 18 C 6.426787 5.895003 5.519399 5.128047 11.275652 19 C 5.684571 5.397180 4.753098 5.074073 11.463595 20 C 4.800758 4.314423 3.553020 4.521197 11.461361 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640517 8.983636 8.579282 2.458656 5.385784 26 C 11.816794 10.045157 9.752328 3.743103 4.826376 27 C 13.051637 11.345191 10.984155 4.878498 3.505835 28 C 13.232065 11.694485 11.182996 5.072195 2.591197 29 C 12.201648 10.805739 10.184595 4.220037 3.506213 30 C 10.874597 9.433753 8.845830 2.835891 4.827376 31 C 14.590999 13.099041 12.550917 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195396 33 H 2.149284 3.226969 2.128905 7.345162 14.520325 34 H 5.902523 4.280465 4.497730 4.099285 11.199945 35 H 7.457932 6.976289 6.602812 5.589727 11.059185 36 H 6.045342 4.895753 4.043622 2.567277 9.705359 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810068 4.102910 5.626888 39 H 13.959576 12.182854 11.891049 5.843220 3.488421 40 H 12.520681 11.278812 10.552374 4.848626 3.489105 41 H 10.099781 8.806454 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954509 12.124130 43 H 4.151366 2.778091 2.083262 5.080770 12.382831 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143501 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478079 17 C 5.829825 5.736914 4.983530 3.819726 2.449179 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958935 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789232 4.902417 24 C 8.808488 8.382392 6.025018 4.833168 4.740238 25 C 10.210791 9.654776 7.302046 6.185059 5.971855 26 C 11.291936 10.882152 8.500259 7.339172 7.180182 27 C 12.584529 12.072425 9.698299 8.585111 8.353686 28 C 12.902374 12.175166 9.860197 8.844149 8.506494 29 C 11.976986 11.099677 8.855915 7.920907 7.521897 30 C 10.613107 9.796624 7.529110 6.552900 6.196927 31 C 14.298764 13.510442 11.216714 10.236579 9.861789 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484127 4.174891 2.766663 2.218302 35 H 7.446406 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882284 38 H 11.217462 11.003558 8.619525 7.404039 7.348691 39 H 13.432251 13.013717 10.622394 9.482048 9.285710 40 H 12.407171 11.372990 9.224482 8.393380 7.923665 41 H 9.941885 8.980689 6.798052 5.919334 5.502443 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663990 2.647629 22 C 3.118190 4.180239 4.713454 4.635760 3.879627 23 C 4.785091 5.671960 6.422384 6.699598 6.157466 24 C 4.860972 5.630498 6.082359 6.238045 5.773447 25 C 6.105739 6.701428 6.967924 7.142129 6.826917 26 C 7.152707 7.720136 8.096562 8.395838 8.116406 27 C 8.357593 8.823732 9.067698 9.361417 9.172617 28 C 8.656108 9.037577 9.059744 9.245427 9.128768 29 C 7.821242 8.191628 8.072443 8.128962 8.010063 30 C 6.520136 6.991678 6.968967 7.001975 6.781289 31 C 10.015438 10.325162 10.264015 10.451467 10.404209 32 H 5.661054 6.307457 6.994120 6.625287 5.796128 33 H 5.513203 6.101510 5.983736 4.897226 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405512 3.727517 2.718331 37 H 5.621232 6.458012 7.295519 7.673835 7.171086 38 H 7.187423 7.815199 8.373032 8.753653 8.424292 39 H 9.204288 9.662431 9.977080 10.338329 10.159117 40 H 8.325653 8.618091 8.322335 8.283511 8.230947 41 H 5.995431 6.456619 6.291087 6.174223 5.936753 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911179 33 H 5.010081 6.458026 8.786665 8.608776 9.785536 34 H 2.951544 3.071605 4.320594 4.694558 6.028805 35 H 4.933435 5.378258 6.852941 6.430178 7.136747 36 H 1.084755 2.125742 4.475431 3.908256 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207071 7.351740 43 H 3.058582 4.074477 6.036184 6.089146 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642957 12.775558 11.401227 33 H 11.073783 12.194122 12.174529 11.022702 9.774942 34 H 6.933407 8.210300 8.679316 7.984154 6.664300 35 H 8.200521 9.058963 8.984158 8.029260 7.051759 36 H 6.271356 7.330504 7.305549 6.206335 4.917096 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740908 9.748205 8.641279 7.375087 43 H 8.490015 9.696153 9.919895 8.982780 7.668577 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069474 5.609527 6.086301 0.000000 35 H 10.102750 8.014938 6.976101 4.187844 0.000000 36 H 8.619635 6.899850 4.881127 3.960582 5.188713 37 H 6.628215 9.737435 9.759313 5.031191 7.670948 38 H 4.579060 11.772577 11.295521 6.808515 8.527388 39 H 2.673689 14.051951 13.176449 8.977394 9.943109 40 H 2.673786 13.254276 11.195597 8.607800 8.223825 41 H 4.593419 10.782262 8.884598 6.286234 6.423924 42 H 11.050815 5.198768 2.576540 4.790043 6.250704 43 H 11.275505 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514893 6.336639 4.950989 4.298106 0.000000 41 H 4.098341 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882805 10.717893 8.887731 43 H 3.195254 6.906439 8.553796 10.580851 9.396887 41 42 43 41 H 0.000000 42 H 6.536466 0.000000 43 H 7.011920 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809382427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000011 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1031 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2504 1750. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000009 -0.000000522 2 9 0.000000876 0.000001959 -0.000000427 3 9 0.000001275 -0.000000116 0.000000724 4 8 -0.000000458 0.000000016 -0.000000216 5 1 -0.000000367 0.000000077 -0.000000248 6 7 0.000000936 -0.000000044 0.000000253 7 7 0.000000258 0.000000203 0.000000156 8 7 0.000000330 -0.000000513 0.000000264 9 7 -0.000000257 -0.000000270 0.000000192 10 7 -0.000000611 -0.000000682 -0.000000126 11 6 0.000000312 -0.000000075 0.000000235 12 6 0.000000807 -0.000000403 0.000000959 13 6 0.000000262 -0.000000627 0.000000212 14 6 0.000000187 -0.000000203 0.000000100 15 6 0.000000692 0.000000327 0.000000184 16 6 0.000000230 0.000000872 -0.000000213 17 6 0.000000364 0.000001520 -0.000000322 18 6 0.000001386 0.000001180 0.000000092 19 6 0.000001398 0.000000662 0.000000444 20 6 0.000001157 0.000000519 0.000000381 21 6 0.000000177 -0.000000200 0.000000097 22 6 -0.000000392 -0.000000139 -0.000000086 23 6 -0.000001157 0.000000145 -0.000000563 24 6 -0.000000713 -0.000000192 -0.000000396 25 6 -0.000000736 -0.000000269 -0.000000279 26 6 -0.000001128 -0.000000136 -0.000000554 27 6 -0.000001153 -0.000000355 -0.000000483 28 6 -0.000000672 -0.000000485 -0.000000218 29 6 -0.000000211 -0.000000484 0.000000038 30 6 -0.000000304 -0.000000481 0.000000022 31 6 -0.000000766 -0.000000444 0.000000071 32 1 0.000000243 0.000000353 -0.000000087 33 1 0.000001249 -0.000000561 0.000000833 34 1 -0.000000089 0.000000828 -0.000000413 35 1 0.000001534 0.000001545 0.000000090 36 1 0.000000373 -0.000000514 0.000000424 37 1 -0.000001541 0.000000169 -0.000000859 38 1 -0.000001526 -0.000000006 -0.000000740 39 1 -0.000001497 -0.000000188 -0.000000645 40 1 0.000000104 -0.000000677 0.000000355 41 1 0.000000064 -0.000000505 0.000000258 42 1 0.000000591 -0.000000835 0.000000650 43 1 -0.000000136 -0.000000962 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000656 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 0.000000067 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 66 67 79 80 130 DE= 1.09D-11 DEPred=-4.25D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00035 0.00197 0.00221 0.00284 0.00758 Eigenvalues --- 0.01114 0.01362 0.01541 0.01614 0.01832 Eigenvalues --- 0.01840 0.01921 0.01946 0.02039 0.02077 Eigenvalues --- 0.02125 0.02133 0.02170 0.02198 0.02205 Eigenvalues --- 0.02211 0.02228 0.02235 0.02350 0.02373 Eigenvalues --- 0.02395 0.02522 0.02571 0.02630 0.02868 Eigenvalues --- 0.03033 0.03639 0.03997 0.05231 0.05380 Eigenvalues --- 0.05605 0.05824 0.06449 0.06564 0.06921 Eigenvalues --- 0.07470 0.08420 0.09184 0.10461 0.12139 Eigenvalues --- 0.12986 0.14400 0.14899 0.15838 0.15904 Eigenvalues --- 0.15939 0.15987 0.16007 0.16013 0.16068 Eigenvalues --- 0.16608 0.17622 0.19214 0.19722 0.21216 Eigenvalues --- 0.21910 0.22231 0.22605 0.22838 0.23849 Eigenvalues --- 0.24034 0.24221 0.24368 0.24573 0.24969 Eigenvalues --- 0.25114 0.25790 0.25914 0.26692 0.27958 Eigenvalues --- 0.29028 0.29693 0.30882 0.31050 0.32355 Eigenvalues --- 0.32941 0.33935 0.34424 0.34973 0.35050 Eigenvalues --- 0.35224 0.35364 0.35383 0.35426 0.35475 Eigenvalues --- 0.35488 0.35556 0.35641 0.35743 0.35961 Eigenvalues --- 0.36039 0.36116 0.37195 0.40420 0.42632 Eigenvalues --- 0.42717 0.42933 0.44436 0.46015 0.46526 Eigenvalues --- 0.46756 0.47615 0.48151 0.48585 0.49071 Eigenvalues --- 0.50121 0.50985 0.51905 0.52303 0.53389 Eigenvalues --- 0.54752 0.56015 0.56448 0.60142 0.60490 Eigenvalues --- 0.64845 0.68378 1.28171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.34470571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32810 0.67190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03782 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 -0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 -0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 -0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 0.00000 0.00000 -0.00000 -0.00000 -0.80304 D53 0.02728 -0.00000 -0.00000 0.00000 0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 -0.00000 -0.00000 -0.00000 -0.00001 -0.08940 D76 3.02496 -0.00000 -0.00000 -0.00000 -0.00001 3.02495 D77 1.24999 -0.00000 -0.00000 -0.00000 -0.00001 1.24999 D78 -1.91884 -0.00000 -0.00000 -0.00000 -0.00000 -1.91884 D79 -2.68622 0.00000 -0.00000 -0.00000 -0.00001 -2.68622 D80 0.42813 -0.00000 -0.00000 -0.00000 -0.00000 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00001 -0.00000 0.00001 3.13884 D86 -0.00277 0.00000 0.00001 -0.00000 0.00001 -0.00276 D87 -0.00360 0.00000 0.00001 -0.00000 0.00001 -0.00360 D88 3.13798 0.00000 0.00001 -0.00000 0.00000 3.13798 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.033325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736354 5.274846 7.320902 2 9 0 -1.123058 7.876783 3.772079 3 9 0 3.835500 9.718897 3.966030 4 8 0 3.139509 5.676848 4.877748 5 1 0 3.375758 5.429609 3.957698 6 7 0 5.315271 7.409267 0.968802 7 7 0 4.492629 6.003538 2.517652 8 7 0 4.995979 7.113677 3.109395 9 7 0 2.017734 7.547265 8.472104 10 7 0 -0.450909 9.375531 15.436334 11 6 0 4.704444 6.230968 1.235762 12 6 0 5.476668 7.937746 2.169089 13 6 0 4.934620 7.259129 4.554459 14 6 0 3.531347 6.986401 5.059811 15 6 0 2.381310 8.044127 4.921545 16 6 0 1.045413 7.519565 4.568091 17 6 0 0.091967 8.346683 4.105552 18 6 0 0.284452 9.777062 4.191841 19 6 0 1.559815 10.217618 4.181910 20 6 0 2.589986 9.395361 4.385748 21 6 0 3.041183 7.614146 6.291957 22 6 0 2.292233 6.927075 7.364072 23 6 0 1.092761 5.481158 8.897035 24 6 0 1.334478 6.743307 9.357972 25 6 0 0.942929 7.293602 10.668792 26 6 0 0.244965 6.523190 11.605693 27 6 0 -0.115638 7.053179 12.831501 28 6 0 0.219809 8.374856 13.142192 29 6 0 0.916716 9.154811 12.215401 30 6 0 1.272185 8.614027 10.991717 31 6 0 -0.151389 8.928546 14.411445 32 1 0 4.408250 5.522825 0.475179 33 1 0 5.924555 8.892992 2.399450 34 1 0 0.838226 6.466230 4.697941 35 1 0 -0.579197 10.397459 4.425199 36 1 0 3.648555 8.419280 6.691397 37 1 0 0.584062 4.666031 9.389164 38 1 0 -0.023011 5.497328 11.381914 39 1 0 -0.656129 6.448244 13.550079 40 1 0 1.176525 10.179074 12.456463 41 1 0 1.811964 9.211807 10.268438 42 1 0 5.280229 8.255167 4.811209 43 1 0 5.595950 6.520741 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247901 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845953 4.922571 4.201642 0.000000 5 H 3.744695 5.124691 4.313865 0.981547 0.000000 6 N 7.596946 7.037686 4.062941 4.797404 4.076059 7 N 5.585629 6.051328 4.041474 2.740021 1.910636 8 N 5.634114 6.201943 2.977869 2.939053 2.486126 9 N 2.562875 5.662455 5.322120 4.204311 5.168033 10 N 9.352004 11.779341 12.249860 11.749685 12.726852 11 C 6.837591 6.565165 4.513876 4.002516 3.133132 12 C 6.900881 6.791884 3.015781 4.232116 3.728766 13 C 4.671134 6.139143 2.757675 2.414654 2.476554 14 C 3.356182 4.910654 2.958952 1.378990 1.913756 15 C 3.720457 3.691866 2.415063 2.486121 2.958654 16 C 3.618582 2.337415 3.603349 2.806552 3.189201 17 C 4.741167 1.344729 3.989546 4.124539 4.394822 18 C 5.671771 2.401738 3.558696 5.043171 5.339601 19 C 5.857938 3.584031 2.339673 4.857800 5.125715 20 C 5.130542 4.058247 1.353567 3.790961 4.065447 21 C 2.869431 4.874389 3.235870 2.400579 3.214484 22 C 1.743768 5.046640 4.660755 2.909081 3.875541 23 C 1.714927 6.075694 7.056618 4.514658 5.441671 24 C 2.543135 6.206968 6.646976 4.946501 5.920776 25 C 3.989144 7.223092 7.692597 6.401176 7.377799 26 C 4.705533 8.066549 9.026014 7.372918 8.336043 27 C 6.079395 9.152396 10.065491 8.703589 9.673170 28 C 6.767377 9.478944 9.953974 9.170873 10.148370 29 C 6.299369 8.779733 8.768672 8.418918 9.386888 30 C 4.984022 7.642244 7.559868 7.035236 8.002685 31 C 8.196883 10.735290 11.208328 10.596930 11.574288 32 H 7.352852 6.856094 5.488270 4.584325 3.633547 33 H 7.406261 7.251596 2.738694 4.923619 4.573787 34 H 3.017608 2.587183 4.483211 2.439541 2.839297 35 H 6.323610 2.660105 4.490082 6.026421 6.367085 36 H 3.733665 5.620055 3.025157 3.327068 4.060254 37 H 2.444614 6.691400 8.094052 5.282512 6.154465 38 H 4.431330 8.048696 9.365099 7.234496 8.165488 39 H 6.775212 9.892828 11.078172 9.497960 10.455023 40 H 7.123121 9.274005 8.908949 9.031073 9.981135 41 H 4.918674 7.252539 6.638688 6.581630 7.521697 42 H 5.266870 6.498080 2.223527 3.351841 3.512730 43 H 4.665771 6.966125 3.798175 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149519 0.000000 10 N 15.697914 14.237319 13.665211 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433197 1.453661 4.892769 12.324702 14 C 4.483030 2.890096 2.442430 3.774830 11.368313 15 C 4.963401 3.794782 3.314531 3.603544 10.970638 16 C 5.585583 4.287882 4.230781 4.023368 11.126648 17 C 6.164484 5.232359 5.153830 4.838845 11.390340 18 C 6.426786 5.895010 5.519401 5.128051 11.275664 19 C 5.684571 5.397186 4.753100 5.074075 11.463602 20 C 4.800758 4.314429 3.553021 4.521199 11.461365 21 C 5.792187 4.352715 3.768341 2.409349 9.945693 22 C 7.090187 5.402079 5.044536 1.299122 8.870241 23 C 9.187170 7.247656 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983637 8.579281 2.458656 5.385784 26 C 11.816793 10.045157 9.752327 3.743103 4.826376 27 C 13.051636 11.345191 10.984153 4.878497 3.505835 28 C 13.232064 11.694485 11.182995 5.072195 2.591197 29 C 12.201647 10.805739 10.184593 4.220037 3.506213 30 C 10.874596 9.433753 8.845829 2.835891 4.827376 31 C 14.590998 13.099041 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345159 14.520321 34 H 5.902519 4.280467 4.497729 4.099290 11.199955 35 H 7.457931 6.976295 6.602814 5.589732 11.059199 36 H 6.045342 4.895755 4.043623 2.567276 9.705357 37 H 10.040527 8.017699 8.055524 3.346329 7.734263 38 H 11.856883 9.961044 9.810067 4.102910 5.626888 39 H 13.959575 12.182854 11.891048 5.843220 3.488421 40 H 12.520680 11.278813 10.552373 4.848626 3.489105 41 H 10.099780 8.806455 8.111226 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954508 12.124126 43 H 4.151367 2.778089 2.083262 5.080767 12.382824 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719056 4.143498 2.696361 1.568594 0.000000 16 C 5.114040 5.056294 3.897941 2.589579 1.478079 17 C 5.829827 5.736909 4.983530 3.819726 2.449179 18 C 6.391362 5.868025 5.300522 4.368464 2.816442 19 C 5.870422 4.958932 4.503416 3.885667 2.438437 20 C 4.940317 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622652 6.176564 3.871227 2.616973 2.687318 23 C 8.503033 8.397543 6.064571 4.789233 4.902417 24 C 8.808488 8.382390 6.025017 4.833169 4.740240 25 C 10.210791 9.654775 7.302045 6.185059 5.971857 26 C 11.291936 10.882150 8.500257 7.339172 7.180185 27 C 12.584530 12.072422 9.698296 8.585111 8.353690 28 C 12.902375 12.175164 9.860194 8.844149 8.506498 29 C 11.976986 11.099675 8.855912 7.920907 7.521900 30 C 10.613107 9.796622 7.529108 6.552900 6.196930 31 C 14.298764 13.510440 11.216711 10.236578 9.861793 32 H 1.080594 3.137306 4.464565 4.891815 5.498692 33 H 3.151066 1.079891 2.879851 4.054633 4.431266 34 H 5.195158 5.484122 4.174891 2.766663 2.218303 35 H 7.446410 6.914747 6.345708 5.379091 3.814333 36 H 5.972233 4.901545 2.750712 2.174616 2.208851 37 H 9.268470 9.315106 7.001848 5.728342 5.882283 38 H 11.217462 11.003556 8.619523 7.404039 7.348695 39 H 13.432251 13.013715 10.622391 9.482048 9.285714 40 H 12.407171 11.372988 9.224480 8.393379 7.923667 41 H 9.941885 8.980688 6.798050 5.919334 5.502445 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663989 2.647629 22 C 3.118191 4.180240 4.713455 4.635759 3.879627 23 C 4.785092 5.671960 6.422383 6.699597 6.157466 24 C 4.860976 5.630502 6.082362 6.238047 5.773448 25 C 6.105744 6.701435 6.967930 7.142132 6.826920 26 C 7.152714 7.720146 8.096570 8.395843 8.116409 27 C 8.357601 8.823743 9.067708 9.361423 9.172620 28 C 8.656116 9.037587 9.059753 9.245433 9.128772 29 C 7.821249 8.191637 8.072451 8.128967 8.010066 30 C 6.520141 6.991685 6.968973 7.001979 6.781291 31 C 10.015447 10.325173 10.264026 10.451474 10.404213 32 H 5.661057 6.307462 6.994127 6.625294 5.796134 33 H 5.513196 6.101501 5.983728 4.897219 3.913708 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397861 4.405512 3.727516 2.718331 37 H 5.621232 6.458011 7.295517 7.673833 7.171085 38 H 7.187430 7.815208 8.373040 8.753658 8.424295 39 H 9.204297 9.662443 9.977091 10.338336 10.159121 40 H 8.325659 8.618099 8.322343 8.283515 8.230949 41 H 5.995435 6.456623 6.291091 6.174225 5.936754 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342091 9.051069 9.478484 10.911180 33 H 5.010079 6.458023 8.786663 8.608773 9.785533 34 H 2.951545 3.071607 4.320596 4.694563 6.028812 35 H 4.933434 5.378258 6.852940 6.430181 7.136753 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207070 7.351738 43 H 3.058582 4.074477 6.036185 6.089144 7.363550 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247122 13.642958 12.775560 11.401228 33 H 11.073780 12.194119 12.174526 11.022699 9.774939 34 H 6.933415 8.210309 8.679324 7.984161 6.664306 35 H 8.200531 9.058974 8.984169 8.029270 7.051766 36 H 6.271354 7.330502 7.305547 6.206333 4.917094 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740905 9.748202 8.641276 7.375085 43 H 8.490010 9.696147 9.919889 8.982775 7.668573 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069484 5.609527 6.086294 0.000000 35 H 10.102764 8.014945 6.976093 4.187844 0.000000 36 H 8.619632 6.899851 4.881126 3.960583 5.188712 37 H 6.628215 9.737434 9.759311 5.031192 7.670945 38 H 4.579060 11.772578 11.295518 6.808524 8.527398 39 H 2.673689 14.051952 13.176446 8.977404 9.943121 40 H 2.673786 13.254277 11.195593 8.607806 8.223835 41 H 4.593419 10.782264 8.884595 6.286239 6.423929 42 H 11.050811 5.198769 2.576540 4.790043 6.250703 43 H 11.275498 4.796828 3.545799 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242911 0.000000 39 H 8.334075 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950989 4.298106 0.000000 41 H 4.098340 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882803 10.717890 8.887728 43 H 3.195254 6.906440 8.553791 10.580845 9.396881 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011916 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807623719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000917 0.000000124 -0.000000512 2 9 0.000000563 0.000001897 -0.000000469 3 9 0.000001297 -0.000000097 0.000000666 4 8 -0.000000423 -0.000000003 -0.000000206 5 1 -0.000000387 0.000000119 -0.000000219 6 7 0.000000884 -0.000000116 0.000000537 7 7 -0.000000018 -0.000000111 0.000000045 8 7 0.000000448 -0.000000384 0.000000360 9 7 -0.000000260 -0.000000237 -0.000000130 10 7 -0.000000733 -0.000000569 0.000000021 11 6 0.000000381 0.000000165 0.000000098 12 6 0.000000981 -0.000000344 0.000000534 13 6 0.000000267 -0.000000626 0.000000436 14 6 0.000000028 -0.000000158 0.000000139 15 6 0.000000405 0.000000303 0.000000085 16 6 0.000000429 0.000000877 -0.000000182 17 6 0.000000811 0.000001324 -0.000000165 18 6 0.000001265 0.000001252 0.000000130 19 6 0.000001521 0.000000869 0.000000393 20 6 0.000001149 0.000000244 0.000000453 21 6 0.000000090 -0.000000252 0.000000174 22 6 -0.000000334 -0.000000127 -0.000000147 23 6 -0.000001147 -0.000000014 -0.000000596 24 6 -0.000000741 -0.000000139 -0.000000274 25 6 -0.000000718 -0.000000245 -0.000000238 26 6 -0.000001208 -0.000000165 -0.000000478 27 6 -0.000001164 -0.000000156 -0.000000447 28 6 -0.000000724 -0.000000413 -0.000000106 29 6 -0.000000287 -0.000000594 0.000000181 30 6 -0.000000234 -0.000000409 0.000000093 31 6 -0.000000585 -0.000000685 -0.000000371 32 1 0.000000215 0.000000381 -0.000000020 33 1 0.000001252 -0.000000626 0.000000864 34 1 -0.000000077 0.000001011 -0.000000433 35 1 0.000001494 0.000001574 0.000000115 36 1 0.000000368 -0.000000563 0.000000393 37 1 -0.000001557 0.000000123 -0.000000810 38 1 -0.000001546 -0.000000018 -0.000000768 39 1 -0.000001522 -0.000000179 -0.000000701 40 1 0.000000126 -0.000000708 0.000000330 41 1 0.000000109 -0.000000518 0.000000255 42 1 0.000000604 -0.000000815 0.000000633 43 1 -0.000000103 -0.000000990 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 Search for a local minimum. Step number 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 67 79 80 131 DE= 3.18D-12 DEPred=-8.03D-12 R=-3.96D-01 Trust test=-3.96D-01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00047 0.00197 0.00243 0.00308 0.00763 Eigenvalues --- 0.01106 0.01346 0.01538 0.01614 0.01817 Eigenvalues --- 0.01835 0.01916 0.01947 0.02006 0.02076 Eigenvalues --- 0.02124 0.02133 0.02170 0.02197 0.02204 Eigenvalues --- 0.02211 0.02223 0.02235 0.02333 0.02372 Eigenvalues --- 0.02397 0.02519 0.02567 0.02622 0.02787 Eigenvalues --- 0.02999 0.03592 0.03960 0.05221 0.05293 Eigenvalues --- 0.05602 0.05823 0.06444 0.06564 0.06925 Eigenvalues --- 0.07468 0.08375 0.09185 0.10452 0.12069 Eigenvalues --- 0.13014 0.14374 0.14829 0.15842 0.15890 Eigenvalues --- 0.15939 0.15993 0.16009 0.16014 0.16078 Eigenvalues --- 0.16581 0.17593 0.19251 0.19720 0.21216 Eigenvalues --- 0.21880 0.22223 0.22576 0.22843 0.23820 Eigenvalues --- 0.24023 0.24175 0.24383 0.24535 0.24972 Eigenvalues --- 0.25132 0.25743 0.25907 0.26742 0.27982 Eigenvalues --- 0.28953 0.29736 0.30895 0.31021 0.32335 Eigenvalues --- 0.32948 0.33904 0.34421 0.34986 0.35049 Eigenvalues --- 0.35220 0.35350 0.35382 0.35421 0.35479 Eigenvalues --- 0.35489 0.35556 0.35646 0.35742 0.35933 Eigenvalues --- 0.36037 0.36114 0.37017 0.40419 0.42520 Eigenvalues --- 0.42652 0.42787 0.44360 0.46016 0.46524 Eigenvalues --- 0.46733 0.47592 0.48145 0.48504 0.49083 Eigenvalues --- 0.50217 0.51006 0.51921 0.52297 0.53313 Eigenvalues --- 0.54784 0.56033 0.56447 0.60072 0.60382 Eigenvalues --- 0.64837 0.68161 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.24213493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81022 0.18978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 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-0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-1.004809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736386 5.274833 7.320913 2 9 0 -1.123060 7.876796 3.772120 3 9 0 3.835508 9.718890 3.966028 4 8 0 3.139510 5.676843 4.877745 5 1 0 3.375746 5.429610 3.957689 6 7 0 5.315263 7.409272 0.968790 7 7 0 4.492602 6.003548 2.517635 8 7 0 4.995971 7.113676 3.109383 9 7 0 2.017744 7.547260 8.472105 10 7 0 -0.450955 9.375548 15.436309 11 6 0 4.704416 6.230980 1.235746 12 6 0 5.476672 7.937741 2.169080 13 6 0 4.934624 7.259120 4.554448 14 6 0 3.531353 6.986395 5.059809 15 6 0 2.381320 8.044125 4.921554 16 6 0 1.045418 7.519569 4.568111 17 6 0 0.091971 8.346691 4.105583 18 6 0 0.284462 9.777069 4.191873 19 6 0 1.559827 10.217620 4.181930 20 6 0 2.589996 9.395359 4.385757 21 6 0 3.041200 7.614137 6.291960 22 6 0 2.292252 6.927067 7.364077 23 6 0 1.092787 5.481148 8.897043 24 6 0 1.334492 6.743301 9.357974 25 6 0 0.942932 7.293601 10.668790 26 6 0 0.244975 6.523186 11.605694 27 6 0 -0.115640 7.053180 12.831496 28 6 0 0.219788 8.374864 13.142178 29 6 0 0.916689 9.154820 12.215385 30 6 0 1.272170 8.614032 10.991707 31 6 0 -0.151424 8.928558 14.411425 32 1 0 4.408209 5.522847 0.475161 33 1 0 5.924575 8.892979 2.399445 34 1 0 0.838228 6.466234 4.697961 35 1 0 -0.579183 10.397470 4.425240 36 1 0 3.648578 8.419268 6.691399 37 1 0 0.584092 4.666019 9.389174 38 1 0 -0.022986 5.497319 11.381921 39 1 0 -0.656127 6.448243 13.550076 40 1 0 1.176483 10.179089 12.456441 41 1 0 1.811944 9.211814 10.268425 42 1 0 5.280238 8.255155 4.811201 43 1 0 5.595954 6.520727 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124687 4.313858 0.981546 0.000000 6 N 7.596950 7.037701 4.062936 4.797409 4.076065 7 N 5.585627 6.051318 4.041458 2.740020 1.910635 8 N 5.634113 6.201945 2.977861 2.939054 2.486128 9 N 2.562875 5.662429 5.322121 4.204312 5.168032 10 N 9.352004 11.779273 12.249857 11.749687 12.726852 11 C 6.837593 6.565165 4.513863 4.002518 3.133135 12 C 6.900884 6.791901 3.015781 4.232121 3.728771 13 C 4.671129 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913755 15 C 3.720463 3.691866 2.415063 2.486121 2.958650 16 C 3.618590 2.337415 3.603348 2.806552 3.189196 17 C 4.741178 1.344730 3.989546 4.124539 4.394817 18 C 5.671781 2.401738 3.558695 5.043171 5.339595 19 C 5.857946 3.584032 2.339673 4.857800 5.125709 20 C 5.130548 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874387 3.235872 2.400579 3.214483 22 C 1.743768 5.046632 4.660757 2.909082 3.875541 23 C 1.714926 6.075685 7.056620 4.514658 5.441670 24 C 2.543135 6.206943 6.646977 4.946502 5.920775 25 C 3.989144 7.223053 7.692596 6.401177 7.377799 26 C 4.705533 8.066515 9.026015 7.372918 8.336042 27 C 6.079395 9.152351 10.065491 8.703589 9.673169 28 C 6.767377 9.478887 9.953973 9.170875 10.148371 29 C 6.299370 8.779672 8.768669 8.418920 9.386889 30 C 4.984022 7.642190 7.559866 7.035238 8.002686 31 C 8.196883 10.735227 11.208326 10.596931 11.574289 32 H 7.352855 6.856089 5.488253 4.584327 3.633549 33 H 7.406264 7.251622 2.738707 4.923625 4.573792 34 H 3.017616 2.587183 4.483211 2.439541 2.839294 35 H 6.323621 2.660106 4.490082 6.026421 6.367079 36 H 3.733663 5.620053 3.025162 3.327068 4.060253 37 H 2.444614 6.691394 8.094055 5.282511 6.154464 38 H 4.431329 8.048674 9.365101 7.234496 8.165488 39 H 6.775211 9.892786 11.078172 9.497961 10.455023 40 H 7.123122 9.273935 8.908945 9.031075 9.981136 41 H 4.918675 7.252482 6.638686 6.581633 7.521698 42 H 5.266865 6.498082 2.223529 3.351841 3.512731 43 H 4.665763 6.966125 3.798175 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630511 6.149522 0.000000 10 N 15.697917 14.237319 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602172 13 C 3.608930 2.433198 1.453661 4.892774 12.324716 14 C 4.483034 2.890092 2.442431 3.774831 11.368315 15 C 4.963406 3.794772 3.314529 3.603536 10.970622 16 C 5.585593 4.287872 4.230781 4.023351 11.126613 17 C 6.164495 5.232347 5.153830 4.838823 11.390288 18 C 6.426794 5.894995 5.519399 5.128031 11.275611 19 C 5.684575 5.397171 4.753096 5.074063 11.463567 20 C 4.800759 4.314415 3.553017 4.521192 11.461347 21 C 5.792190 4.352711 3.768340 2.409350 9.945694 22 C 7.090191 5.402076 5.044536 1.299122 8.870241 23 C 9.187174 7.247654 7.169171 2.303245 7.766047 24 C 9.309590 7.570411 7.251793 1.377661 6.860226 25 C 10.640519 8.983636 8.579285 2.458656 5.385783 26 C 11.816796 10.045156 9.752330 3.743103 4.826376 27 C 13.051640 11.345191 10.984158 4.878498 3.505835 28 C 13.232067 11.694485 11.183001 5.072195 2.591197 29 C 12.201650 10.805740 10.184600 4.220038 3.506212 30 C 10.874599 9.433753 8.845835 2.835891 4.827375 31 C 14.591001 13.099042 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195392 33 H 2.149284 3.226969 2.128905 7.345167 14.520333 34 H 5.902531 4.280461 4.497731 4.099273 11.199921 35 H 7.457939 6.976281 6.602812 5.589708 11.059132 36 H 6.045343 4.895751 4.043622 2.567281 9.705364 37 H 10.040531 8.017697 8.055524 3.346329 7.734263 38 H 11.856887 9.961043 9.810068 4.102910 5.626888 39 H 13.959579 12.182853 11.891051 5.843220 3.488421 40 H 12.520683 11.278814 10.552381 4.848626 3.489104 41 H 10.099783 8.806455 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124140 43 H 4.151364 2.778095 2.083262 5.080778 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611875 1.516224 0.000000 15 C 4.719052 4.143505 2.696360 1.568593 0.000000 16 C 5.114038 5.056306 3.897941 2.589579 1.478079 17 C 5.829824 5.736924 4.983531 3.819726 2.449179 18 C 6.391355 5.868037 5.300522 4.368464 2.816441 19 C 5.870413 4.958941 4.503415 3.885667 2.438437 20 C 4.940307 3.920613 3.176359 2.672753 1.468488 21 C 5.499519 4.799415 2.594231 1.467143 1.580615 22 C 6.622652 6.176568 3.871227 2.616972 2.687317 23 C 8.503034 8.397547 6.064571 4.789232 4.902416 24 C 8.808488 8.382395 6.025021 4.833169 4.740234 25 C 10.210790 9.654780 7.302052 6.185060 5.971848 26 C 11.291936 10.882155 8.500262 7.339173 7.180178 27 C 12.584529 12.072429 9.698304 8.585112 8.353680 28 C 12.902374 12.175171 9.860206 8.844151 8.506484 29 C 11.976985 11.099683 8.855926 7.920909 7.521885 30 C 10.613106 9.796630 7.529120 6.552902 6.196916 31 C 14.298763 13.510448 11.216724 10.236580 9.861778 32 H 1.080594 3.137306 4.464566 4.891814 5.498685 33 H 3.151066 1.079891 2.879850 4.054640 4.431280 34 H 5.195160 5.484134 4.174892 2.766663 2.218302 35 H 7.446403 6.914759 6.345707 5.379090 3.814333 36 H 5.972231 4.901547 2.750711 2.174615 2.208852 37 H 9.268471 9.315109 7.001847 5.728341 5.882283 38 H 11.217463 11.003561 8.619526 7.404038 7.348691 39 H 13.432251 13.013720 10.622398 9.482049 9.285706 40 H 12.407170 11.372997 9.224496 8.393383 7.923650 41 H 9.941884 8.980696 6.798064 5.919337 5.502429 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893029 3.180723 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118185 4.180234 4.713450 4.635757 3.879627 23 C 4.785087 5.671955 6.422379 6.699596 6.157466 24 C 4.860962 5.630483 6.082345 6.238037 5.773443 25 C 6.105723 6.701404 6.967901 7.142114 6.826910 26 C 7.152696 7.720120 8.096546 8.395829 8.116402 27 C 8.357578 8.823709 9.067676 9.361403 9.172610 28 C 8.656086 9.037543 9.059709 9.245404 9.128757 29 C 7.821216 8.191588 8.072400 8.128933 8.010049 30 C 6.520111 6.991641 6.968928 7.001950 6.781276 31 C 10.015414 10.325125 10.263977 10.451441 10.404196 32 H 5.661051 6.307454 6.994115 6.625279 5.796121 33 H 5.513215 6.101525 5.983751 4.897239 3.913724 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718333 37 H 5.621229 6.458008 7.295516 7.673834 7.171087 38 H 7.187419 7.815193 8.373027 8.753651 8.424292 39 H 9.204276 9.662413 9.977062 10.338318 10.159112 40 H 8.325622 8.618044 8.322284 8.283475 8.230928 41 H 5.995402 6.456576 6.291042 6.174191 5.936736 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051070 9.478482 10.911177 33 H 5.010086 6.458030 8.786669 8.608781 9.785543 34 H 2.951542 3.071600 4.320589 4.694547 6.028789 35 H 4.933432 5.378252 6.852936 6.430161 7.136718 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207074 7.351745 43 H 3.058583 4.074479 6.036186 6.089153 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642954 12.775555 11.401224 33 H 11.073788 12.194128 12.174537 11.022711 9.774950 34 H 6.933395 8.210284 8.679294 7.984129 6.664276 35 H 8.200502 9.058934 8.984114 8.029207 7.051712 36 H 6.271358 7.330507 7.305555 6.206342 4.917103 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740913 9.748214 8.641290 7.375097 43 H 8.490022 9.696164 9.919912 8.982801 7.668595 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069451 5.609526 6.086311 0.000000 35 H 10.102701 8.014933 6.976116 4.187844 0.000000 36 H 8.619640 6.899848 4.881130 3.960581 5.188711 37 H 6.628214 9.737436 9.759316 5.031187 7.670943 38 H 4.579060 11.772577 11.295524 6.808511 8.527382 39 H 2.673689 14.051949 13.176455 8.977381 9.943086 40 H 2.673786 13.254271 11.195607 8.607771 8.223760 41 H 4.593419 10.782259 8.884607 6.286208 6.423868 42 H 11.050825 5.198768 2.576540 4.790043 6.250703 43 H 11.275523 4.796831 3.545791 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098350 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882805 10.717897 8.887745 43 H 3.195255 6.906439 8.553797 10.580859 9.396912 41 42 43 41 H 0.000000 42 H 6.536479 0.000000 43 H 7.011942 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814724817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000193 -0.000000576 2 9 0.000000482 0.000001884 -0.000000553 3 9 0.000001393 -0.000000006 0.000000680 4 8 -0.000000407 0.000000039 -0.000000175 5 1 -0.000000361 0.000000022 -0.000000288 6 7 0.000000809 -0.000000141 0.000000677 7 7 0.000000175 -0.000000267 0.000000030 8 7 0.000000480 -0.000000283 0.000000556 9 7 -0.000000183 -0.000000310 -0.000000103 10 7 -0.000000603 -0.000000725 -0.000000146 11 6 0.000000466 0.000000187 0.000000002 12 6 0.000000834 -0.000000279 0.000000327 13 6 0.000000230 -0.000000627 0.000000442 14 6 0.000000041 -0.000000195 0.000000129 15 6 0.000000284 0.000000274 0.000000181 16 6 0.000000392 0.000000876 -0.000000164 17 6 0.000001040 0.000001279 -0.000000078 18 6 0.000001259 0.000001356 0.000000055 19 6 0.000001472 0.000000777 0.000000435 20 6 0.000001063 0.000000218 0.000000455 21 6 0.000000070 -0.000000166 0.000000083 22 6 -0.000000286 -0.000000139 -0.000000102 23 6 -0.000001198 -0.000000028 -0.000000558 24 6 -0.000000746 -0.000000082 -0.000000260 25 6 -0.000000745 -0.000000261 -0.000000236 26 6 -0.000001209 -0.000000128 -0.000000545 27 6 -0.000001190 -0.000000405 -0.000000555 28 6 -0.000000651 -0.000000493 -0.000000209 29 6 -0.000000146 -0.000000522 -0.000000003 30 6 -0.000000237 -0.000000448 0.000000056 31 6 -0.000000792 -0.000000352 0.000000142 32 1 0.000000249 0.000000352 -0.000000009 33 1 0.000001211 -0.000000615 0.000000872 34 1 -0.000000074 0.000001068 -0.000000452 35 1 0.000001490 0.000001567 0.000000093 36 1 0.000000324 -0.000000543 0.000000403 37 1 -0.000001564 0.000000127 -0.000000803 38 1 -0.000001572 0.000000011 -0.000000770 39 1 -0.000001544 -0.000000173 -0.000000653 40 1 0.000000150 -0.000000683 0.000000383 41 1 0.000000098 -0.000000530 0.000000271 42 1 0.000000608 -0.000000826 0.000000625 43 1 -0.000000117 -0.000001001 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000077 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 66 67 79 80 132 DE= -3.64D-12 DEPred=-1.00D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00050 0.00157 0.00200 0.00299 0.00733 Eigenvalues --- 0.01042 0.01253 0.01541 0.01621 0.01727 Eigenvalues --- 0.01840 0.01891 0.01947 0.01965 0.02076 Eigenvalues --- 0.02122 0.02130 0.02170 0.02199 0.02203 Eigenvalues --- 0.02214 0.02224 0.02235 0.02324 0.02364 Eigenvalues --- 0.02405 0.02495 0.02549 0.02593 0.02713 Eigenvalues --- 0.02997 0.03540 0.03971 0.05216 0.05339 Eigenvalues --- 0.05601 0.05845 0.06440 0.06568 0.06877 Eigenvalues --- 0.07475 0.08538 0.09203 0.10371 0.11926 Eigenvalues --- 0.12854 0.14241 0.14918 0.15835 0.15898 Eigenvalues --- 0.15936 0.15984 0.16005 0.16017 0.16057 Eigenvalues --- 0.16545 0.17657 0.19219 0.19718 0.21191 Eigenvalues --- 0.21858 0.22214 0.22713 0.22843 0.23835 Eigenvalues --- 0.24007 0.24235 0.24290 0.24615 0.24965 Eigenvalues --- 0.25076 0.25802 0.25905 0.26392 0.27805 Eigenvalues --- 0.28949 0.29371 0.30609 0.31000 0.32386 Eigenvalues --- 0.32939 0.33886 0.34418 0.34965 0.35053 Eigenvalues --- 0.35246 0.35368 0.35404 0.35421 0.35466 Eigenvalues --- 0.35484 0.35555 0.35623 0.35708 0.35946 Eigenvalues --- 0.36039 0.36115 0.37172 0.40377 0.42474 Eigenvalues --- 0.42713 0.42890 0.45644 0.46004 0.46385 Eigenvalues --- 0.46641 0.47650 0.47900 0.48461 0.48949 Eigenvalues --- 0.49861 0.50902 0.51815 0.52555 0.53570 Eigenvalues --- 0.54766 0.55955 0.56444 0.59974 0.60514 Eigenvalues --- 0.64847 0.68666 1.33360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.57920990D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04319 0.95681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 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0.00000 3.04041 D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00001 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00001 0.00000 -2.08268 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00001 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46634 0.00000 0.00000 -0.00001 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00001 2.69839 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00002 0.00005 0.00003 -0.08936 D76 3.02497 -0.00000 -0.00002 0.00005 0.00003 3.02500 D77 1.25001 -0.00000 -0.00002 0.00004 0.00002 1.25003 D78 -1.91883 -0.00000 -0.00002 0.00004 0.00003 -1.91880 D79 -2.68621 -0.00000 -0.00002 0.00004 0.00002 -2.68618 D80 0.42815 -0.00000 -0.00002 0.00004 0.00002 0.42817 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00001 -0.00001 3.13969 D84 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D85 3.13885 -0.00000 -0.00000 -0.00009 -0.00009 3.13876 D86 -0.00276 -0.00000 -0.00000 -0.00008 -0.00009 -0.00285 D87 -0.00359 -0.00000 -0.00000 -0.00009 -0.00009 -0.00368 D88 3.13799 -0.00000 -0.00001 -0.00008 -0.00009 3.13790 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00001 0.00001 3.14142 D100 -0.00013 -0.00000 0.00000 0.00001 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.472202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736462 5.274812 7.320940 2 9 0 -1.123070 7.876767 3.772184 3 9 0 3.835491 9.718886 3.966014 4 8 0 3.139532 5.676839 4.877749 5 1 0 3.375751 5.429612 3.957687 6 7 0 5.315240 7.409287 0.968770 7 7 0 4.492574 6.003568 2.517617 8 7 0 4.995962 7.113688 3.109364 9 7 0 2.017761 7.547260 8.472105 10 7 0 -0.451019 9.375569 15.436276 11 6 0 4.704382 6.231002 1.235727 12 6 0 5.476665 7.937750 2.169060 13 6 0 4.934631 7.259128 4.554431 14 6 0 3.531368 6.986393 5.059808 15 6 0 2.381327 8.044116 4.921563 16 6 0 1.045422 7.519551 4.568141 17 6 0 0.091964 8.346668 4.105626 18 6 0 0.284450 9.777047 4.191908 19 6 0 1.559812 10.217607 4.181947 20 6 0 2.589987 9.395349 4.385761 21 6 0 3.041225 7.614134 6.291963 22 6 0 2.292288 6.927060 7.364087 23 6 0 1.092852 5.481130 8.897066 24 6 0 1.334522 6.743295 9.357981 25 6 0 0.942941 7.293602 10.668787 26 6 0 0.244904 6.523215 11.605654 27 6 0 -0.115729 7.053214 12.831449 28 6 0 0.219760 8.374875 13.142160 29 6 0 0.916739 9.154805 12.215402 30 6 0 1.272237 8.614012 10.991732 31 6 0 -0.151471 8.928575 14.411398 32 1 0 4.408158 5.522875 0.475142 33 1 0 5.924582 8.892982 2.399425 34 1 0 0.838240 6.466217 4.698000 35 1 0 -0.579196 10.397443 4.425282 36 1 0 3.648601 8.419269 6.691395 37 1 0 0.584181 4.665993 9.389207 38 1 0 -0.023113 5.497368 11.381856 39 1 0 -0.656280 6.448299 13.550000 40 1 0 1.176579 10.179057 12.456480 41 1 0 1.812071 9.211774 10.268478 42 1 0 5.280243 8.255165 4.811182 43 1 0 5.595971 6.520738 5.014196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247929 0.000000 3 F 5.950735 5.293232 0.000000 4 O 2.845947 4.922574 4.201639 0.000000 5 H 3.744690 5.124683 4.313850 0.981546 0.000000 6 N 7.596953 7.037720 4.062927 4.797416 4.076071 7 N 5.585620 6.051303 4.041435 2.740018 1.910634 8 N 5.634108 6.201948 2.977851 2.939056 2.486131 9 N 2.562875 5.662390 5.322121 4.204313 5.168031 10 N 9.352003 11.779181 12.249856 11.749688 12.726852 11 C 6.837592 6.565162 4.513842 4.002521 3.133138 12 C 6.900887 6.791924 3.015782 4.232128 3.728778 13 C 4.671121 6.139147 2.757672 2.414654 2.476558 14 C 3.356176 4.910655 2.958952 1.378990 1.913754 15 C 3.720471 3.691866 2.415062 2.486121 2.958643 16 C 3.618604 2.337415 3.603348 2.806553 3.189190 17 C 4.741194 1.344730 3.989545 4.124540 4.394811 18 C 5.671799 2.401738 3.558694 5.043171 5.339587 19 C 5.857961 3.584033 2.339672 4.857801 5.125702 20 C 5.130557 4.058246 1.353567 3.790959 4.065433 21 C 2.869430 4.874383 3.235875 2.400579 3.214481 22 C 1.743768 5.046620 4.660758 2.909081 3.875539 23 C 1.714926 6.075673 7.056623 4.514655 5.441667 24 C 2.543135 6.206903 6.646977 4.946501 5.920773 25 C 3.989144 7.222992 7.692596 6.401177 7.377797 26 C 4.705532 8.066394 9.026004 7.372919 8.336041 27 C 6.079394 9.152227 10.065481 8.703591 9.673168 28 C 6.767376 9.478806 9.953971 9.170876 10.148369 29 C 6.299369 8.779643 8.768678 8.418920 9.386888 30 C 4.984022 7.642179 7.559877 7.035238 8.002685 31 C 8.196882 10.735138 11.208324 10.596932 11.574287 32 H 7.352853 6.856076 5.488228 4.584328 3.633550 33 H 7.406269 7.251659 2.738726 4.923634 4.573801 34 H 3.017626 2.587184 4.483211 2.439544 2.839292 35 H 6.323643 2.660102 4.490082 6.026423 6.367072 36 H 3.733659 5.620048 3.025168 3.327069 4.060253 37 H 2.444614 6.691392 8.094058 5.282507 6.154460 38 H 4.431328 8.048512 9.365082 7.234497 8.165485 39 H 6.775210 9.892629 11.078156 9.497962 10.455021 40 H 7.123121 9.273938 8.908962 9.031076 9.981136 41 H 4.918675 7.252526 6.638708 6.581632 7.521697 42 H 5.266856 6.498085 2.223532 3.351841 3.512733 43 H 4.665749 6.966127 3.798174 2.600938 2.690008 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197100 6.630507 6.149525 0.000000 10 N 15.697922 14.237319 13.665228 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200340 14.602185 13 C 3.608930 2.433199 1.453662 4.892783 12.324735 14 C 4.483038 2.890086 2.442431 3.774832 11.368318 15 C 4.963409 3.794754 3.314525 3.603526 10.970604 16 C 5.585604 4.287856 4.230782 4.023325 11.126567 17 C 6.164508 5.232328 5.153830 4.838790 11.390220 18 C 6.426800 5.894973 5.519395 5.128002 11.275545 19 C 5.684576 5.397148 4.753090 5.074045 11.463525 20 C 4.800758 4.314392 3.553010 4.521183 11.461326 21 C 5.792193 4.352704 3.768339 2.409350 9.945696 22 C 7.090194 5.402071 5.044536 1.299122 8.870241 23 C 9.187177 7.247649 7.169170 2.303245 7.766046 24 C 9.309593 7.570408 7.251796 1.377661 6.860225 25 C 10.640523 8.983633 8.579291 2.458657 5.385783 26 C 11.816799 10.045156 9.752341 3.743103 4.826375 27 C 13.051643 11.345191 10.984170 4.878498 3.505835 28 C 13.232071 11.694484 11.183009 5.072195 2.591197 29 C 12.201655 10.805736 10.184603 4.220038 3.506213 30 C 10.874604 9.433749 8.845836 2.835892 4.827375 31 C 14.591005 13.099040 12.550930 6.472156 1.157544 32 H 2.150585 2.099976 3.132943 8.588572 16.195382 33 H 2.149284 3.226969 2.128905 7.345180 14.520354 34 H 5.902548 4.280453 4.497736 4.099243 11.199870 35 H 7.457944 6.976259 6.602808 5.589679 11.059053 36 H 6.045345 4.895746 4.043621 2.567288 9.705377 37 H 10.040535 8.017693 8.055523 3.346330 7.734261 38 H 11.856889 9.961044 9.810083 4.102910 5.626888 39 H 13.959581 12.182855 11.891066 5.843220 3.488421 40 H 12.520688 11.278809 10.552381 4.848627 3.489105 41 H 10.099788 8.806448 8.111229 2.457614 5.643983 42 H 3.934573 3.309161 2.068808 4.954521 12.124162 43 H 4.151362 2.778103 2.083264 5.080795 12.382887 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070648 3.611881 1.516225 0.000000 15 C 4.719042 4.143514 2.696360 1.568593 0.000000 16 C 5.114032 5.056323 3.897942 2.589579 1.478078 17 C 5.829816 5.736943 4.983532 3.819726 2.449178 18 C 6.391341 5.868051 5.300521 4.368464 2.816441 19 C 5.870396 4.958952 4.503415 3.885668 2.438438 20 C 4.940291 3.920621 3.176357 2.672753 1.468487 21 C 5.499516 4.799420 2.594231 1.467142 1.580616 22 C 6.622650 6.176573 3.871228 2.616972 2.687315 23 C 8.503033 8.397551 6.064571 4.789230 4.902417 24 C 8.808485 8.382402 6.025028 4.833169 4.740226 25 C 10.210788 9.654789 7.302064 6.185061 5.971835 26 C 11.291932 10.882167 8.500286 7.339175 7.180148 27 C 12.584526 12.072441 9.698328 8.585115 8.353651 28 C 12.902371 12.175182 9.860222 8.844153 8.506467 29 C 11.976984 11.099692 8.855932 7.920911 7.521884 30 C 10.613105 9.796637 7.529122 6.552903 6.196920 31 C 14.298760 13.510459 11.216742 10.236582 9.861760 32 H 1.080594 3.137306 4.464566 4.891811 5.498669 33 H 3.151066 1.079891 2.879850 4.054651 4.431299 34 H 5.195163 5.484154 4.174894 2.766664 2.218302 35 H 7.446388 6.914773 6.345707 5.379091 3.814333 36 H 5.972228 4.901551 2.750712 2.174616 2.208853 37 H 9.268471 9.315113 7.001844 5.728339 5.882286 38 H 11.217458 11.003574 8.619556 7.404041 7.348649 39 H 13.432246 13.013735 10.622429 9.482052 9.285667 40 H 12.407169 11.373004 9.224496 8.393384 7.923659 41 H 9.941884 8.980699 6.798054 5.919336 5.502452 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893034 3.180717 1.092691 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773670 2.379247 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638889 3.743637 4.085123 3.663990 2.647631 22 C 3.118177 4.180225 4.713444 4.635756 3.879626 23 C 4.785081 5.671947 6.422377 6.699598 6.157467 24 C 4.860938 5.630452 6.082319 6.238023 5.773436 25 C 6.105689 6.701358 6.967860 7.142089 6.826897 26 C 7.152629 7.720026 8.096457 8.395770 8.116369 27 C 8.357512 8.823614 9.067584 9.361342 9.172576 28 C 8.656044 9.037482 9.059651 9.245367 9.128739 29 C 7.821203 8.191570 8.072387 8.128930 8.010051 30 C 6.520108 6.991636 6.968930 7.001956 6.781284 31 C 10.015369 10.325058 10.263913 10.451401 10.404176 32 H 5.661039 6.307437 6.994091 6.625254 5.796098 33 H 5.513242 6.101558 5.983783 4.897268 3.913749 34 H 1.081342 2.108063 3.394762 3.854855 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324076 36 H 3.477677 4.397856 4.405509 3.727518 2.718335 37 H 5.621229 6.458009 7.295521 7.673841 7.171091 38 H 7.187329 7.815067 8.372908 8.753570 8.424245 39 H 9.204193 9.662292 9.976945 10.338238 10.159067 40 H 8.325627 8.618052 8.322299 8.283493 8.230944 41 H 5.995432 6.456618 6.291094 6.174236 5.936768 42 H 4.305101 5.236833 5.259046 4.253084 2.952707 43 H 4.680180 5.869720 6.284263 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023476 2.507536 1.399454 27 C 7.283259 5.975493 4.405847 3.776806 2.419850 28 C 7.447455 6.306954 5.211226 4.269046 2.794586 29 C 6.478753 5.512735 4.953611 3.762284 2.420079 30 C 5.120244 4.128695 3.772897 2.484472 1.398647 31 C 8.823054 7.722864 6.621260 5.702688 4.228240 32 H 6.330663 7.342085 9.051066 9.478476 10.911170 33 H 5.010096 6.458040 8.786677 8.608793 9.785557 34 H 2.951538 3.071588 4.320576 4.694517 6.028750 35 H 4.933432 5.378248 6.852936 6.430135 7.136672 36 H 1.084755 2.125743 4.475432 3.908264 4.940382 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723935 2.737075 2.160598 39 H 8.228597 6.869410 5.064057 4.650090 3.401975 40 H 6.932316 6.144328 5.894655 4.629266 3.402394 41 H 4.458244 3.726394 4.039275 2.674031 2.143599 42 H 2.759862 4.148380 6.474871 6.207080 7.351757 43 H 3.058584 4.074482 6.036186 6.089166 7.363587 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452479 3.717528 32 H 11.925673 13.247107 13.642945 12.775549 11.401219 33 H 11.073807 12.194148 12.174555 11.022725 9.774962 34 H 6.933324 8.210214 8.679247 7.984110 6.664266 35 H 8.200398 9.058825 8.984045 8.029193 7.051716 36 H 6.271373 7.330522 7.305565 6.206347 4.917105 37 H 2.911532 4.247085 5.288976 5.314829 4.316058 38 H 1.083642 2.128510 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632447 9.740939 9.748231 8.641296 7.375099 43 H 8.490068 9.696211 9.919943 8.982811 7.668599 31 32 33 34 35 31 C 0.000000 32 H 15.053513 0.000000 33 H 13.461322 4.166537 0.000000 34 H 10.069401 5.609523 6.086338 0.000000 35 H 10.102625 8.014907 6.976148 4.187844 0.000000 36 H 8.619651 6.899843 4.881138 3.960576 5.188710 37 H 6.628212 9.737433 9.759322 5.031180 7.670953 38 H 4.579059 11.772563 11.295545 6.808416 8.527243 39 H 2.673688 14.051935 13.176477 8.977295 9.942945 40 H 2.673785 13.254268 11.195619 8.607768 8.223782 41 H 4.593418 10.782258 8.884615 6.286227 6.423932 42 H 11.050844 5.198768 2.576539 4.790045 6.250704 43 H 11.275557 4.796837 3.545780 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634712 2.242909 0.000000 39 H 8.334097 4.693352 2.450718 0.000000 40 H 6.514902 6.336637 4.950989 4.298106 0.000000 41 H 4.098344 4.790089 4.290025 4.949539 2.475246 42 H 2.494872 7.476193 8.882837 10.717930 8.887745 43 H 3.195257 6.906435 8.553858 10.580919 9.396910 41 42 43 41 H 0.000000 42 H 6.536467 0.000000 43 H 7.011922 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203079 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4824958901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000097 -0.000064 0.000044 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3402. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2159 361. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000013 -0.000000610 2 9 0.000000574 0.000001828 -0.000000483 3 9 0.000001382 -0.000000070 0.000000684 4 8 -0.000000421 0.000000014 -0.000000197 5 1 -0.000000341 -0.000000024 -0.000000317 6 7 0.000000839 -0.000000053 0.000000406 7 7 0.000000111 -0.000000142 0.000000114 8 7 0.000000659 -0.000000421 0.000000465 9 7 -0.000000274 -0.000000395 0.000000004 10 7 -0.000000265 -0.000001225 -0.000001392 11 6 0.000000431 0.000000161 0.000000303 12 6 0.000000756 -0.000000438 0.000000591 13 6 -0.000000148 -0.000000696 0.000000291 14 6 0.000000261 0.000000080 -0.000000047 15 6 0.000000311 0.000000034 0.000000526 16 6 0.000000145 0.000000956 -0.000000280 17 6 0.000001004 0.000001392 -0.000000178 18 6 0.000001333 0.000001395 0.000000030 19 6 0.000001227 0.000000465 0.000000438 20 6 0.000001265 0.000000773 0.000000384 21 6 0.000000080 -0.000000267 0.000000096 22 6 -0.000000450 -0.000000152 -0.000000000 23 6 -0.000001132 0.000000226 -0.000000683 24 6 -0.000000694 -0.000000015 -0.000000255 25 6 -0.000000702 -0.000000156 -0.000000245 26 6 -0.000001103 -0.000000005 -0.000000680 27 6 -0.000001132 -0.000000186 -0.000000490 28 6 -0.000000699 -0.000000527 -0.000000155 29 6 -0.000000256 -0.000000554 0.000000092 30 6 -0.000000295 -0.000000760 -0.000000073 31 6 -0.000001147 0.000000147 0.000001433 32 1 0.000000256 0.000000375 -0.000000090 33 1 0.000001264 -0.000000561 0.000000836 34 1 -0.000000091 0.000000914 -0.000000469 35 1 0.000001589 0.000001573 0.000000165 36 1 0.000000393 -0.000000470 0.000000405 37 1 -0.000001542 0.000000094 -0.000000810 38 1 -0.000001527 -0.000000074 -0.000000778 39 1 -0.000001511 -0.000000168 -0.000000607 40 1 0.000000103 -0.000000691 0.000000392 41 1 0.000000111 -0.000000502 0.000000193 42 1 0.000000626 -0.000000778 0.000000648 43 1 -0.000000009 -0.000001111 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001501 RMS 0.000000124 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 66 67 79 80 133 DE= 4.00D-11 DEPred=-1.47D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00038 0.00190 0.00204 0.00296 0.00755 Eigenvalues --- 0.01115 0.01298 0.01543 0.01620 0.01810 Eigenvalues --- 0.01839 0.01909 0.01954 0.01990 0.02076 Eigenvalues --- 0.02123 0.02135 0.02170 0.02200 0.02208 Eigenvalues --- 0.02220 0.02224 0.02235 0.02336 0.02376 Eigenvalues --- 0.02403 0.02524 0.02567 0.02625 0.02745 Eigenvalues --- 0.03059 0.03594 0.04015 0.05240 0.05335 Eigenvalues --- 0.05610 0.05846 0.06450 0.06567 0.06878 Eigenvalues --- 0.07481 0.08574 0.09205 0.10382 0.11941 Eigenvalues --- 0.12962 0.14264 0.14946 0.15838 0.15899 Eigenvalues --- 0.15939 0.15989 0.16005 0.16016 0.16059 Eigenvalues --- 0.16538 0.17663 0.19225 0.19718 0.21232 Eigenvalues --- 0.21889 0.22266 0.22694 0.22842 0.23841 Eigenvalues --- 0.24018 0.24280 0.24323 0.24618 0.24968 Eigenvalues --- 0.25094 0.25801 0.25905 0.26632 0.27839 Eigenvalues --- 0.29096 0.29421 0.30732 0.31061 0.32391 Eigenvalues --- 0.32938 0.33963 0.34428 0.34968 0.35056 Eigenvalues --- 0.35244 0.35384 0.35409 0.35430 0.35463 Eigenvalues --- 0.35483 0.35555 0.35627 0.35713 0.35955 Eigenvalues --- 0.36039 0.36119 0.37124 0.40459 0.42655 Eigenvalues --- 0.42713 0.42896 0.45442 0.46008 0.46384 Eigenvalues --- 0.46653 0.47683 0.47975 0.48459 0.49108 Eigenvalues --- 0.49885 0.50942 0.51830 0.52556 0.53479 Eigenvalues --- 0.54775 0.55965 0.56444 0.60025 0.60482 Eigenvalues --- 0.64858 0.68474 1.34251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.30370602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84045 0.15955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86979 0.00000 0.00000 0.00001 0.00001 1.86980 A3 1.79680 -0.00000 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-0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08268 -0.00000 -0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03833 D63 3.13290 0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00001 0.00001 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00001 -0.00001 2.69838 D73 2.76923 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08936 -0.00000 -0.00000 -0.00006 -0.00006 -0.08942 D76 3.02500 -0.00000 -0.00000 -0.00005 -0.00006 3.02494 D77 1.25003 0.00000 -0.00000 -0.00005 -0.00005 1.24998 D78 -1.91880 -0.00000 -0.00000 -0.00004 -0.00005 -1.91885 D79 -2.68618 -0.00000 -0.00000 -0.00005 -0.00005 -2.68623 D80 0.42817 -0.00000 -0.00000 -0.00004 -0.00005 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13876 0.00000 0.00001 0.00001 0.00003 3.13879 D86 -0.00285 0.00000 0.00001 0.00001 0.00003 -0.00282 D87 -0.00368 0.00000 0.00001 0.00001 0.00003 -0.00366 D88 3.13790 -0.00000 0.00001 0.00001 0.00003 3.13792 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.263604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736358 5.274848 7.320904 2 9 0 -1.123058 7.876750 3.772054 3 9 0 3.835484 9.718906 3.966030 4 8 0 3.139520 5.676852 4.877754 5 1 0 3.375777 5.429607 3.957707 6 7 0 5.315259 7.409274 0.968804 7 7 0 4.492648 6.003536 2.517664 8 7 0 4.995984 7.113685 3.109401 9 7 0 2.017734 7.547268 8.472106 10 7 0 -0.450897 9.375526 15.436342 11 6 0 4.704452 6.230965 1.235772 12 6 0 5.476654 7.937759 2.169089 13 6 0 4.934620 7.259144 4.554464 14 6 0 3.531348 6.986409 5.059812 15 6 0 2.381302 8.044126 4.921541 16 6 0 1.045411 7.519552 4.568081 17 6 0 0.091962 8.346661 4.105533 18 6 0 0.284434 9.777042 4.191819 19 6 0 1.559793 10.217608 4.181896 20 6 0 2.589969 9.395361 4.385741 21 6 0 3.041174 7.614154 6.291955 22 6 0 2.292232 6.927079 7.364073 23 6 0 1.092769 5.481158 8.897039 24 6 0 1.334482 6.743308 9.357975 25 6 0 0.942934 7.293603 10.668796 26 6 0 0.244915 6.523210 11.605672 27 6 0 -0.115685 7.053199 12.831481 28 6 0 0.219819 8.374855 13.142197 29 6 0 0.916779 9.154790 12.215430 30 6 0 1.272246 8.614008 10.991746 31 6 0 -0.151378 8.928544 14.411451 32 1 0 4.408265 5.522815 0.475193 33 1 0 5.924527 8.893013 2.399444 34 1 0 0.838231 6.466217 4.697932 35 1 0 -0.579222 10.397433 4.425171 36 1 0 3.648536 8.419296 6.691394 37 1 0 0.584079 4.666028 9.389171 38 1 0 -0.023110 5.497367 11.381870 39 1 0 -0.656220 6.448280 13.550040 40 1 0 1.176631 10.179038 12.456513 41 1 0 1.812065 9.211773 10.268484 42 1 0 5.280222 8.255185 4.811210 43 1 0 5.595953 6.520762 5.014251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247903 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845953 4.922570 4.201643 0.000000 5 H 3.744695 5.124695 4.313871 0.981547 0.000000 6 N 7.596938 7.037661 4.062942 4.797396 4.076053 7 N 5.585628 6.051329 4.041486 2.740019 1.910633 8 N 5.634114 6.201939 2.977877 2.939051 2.486124 9 N 2.562875 5.662475 5.322118 4.204310 5.168033 10 N 9.352004 11.779378 12.249857 11.749683 12.726852 11 C 6.837585 6.565151 4.513884 4.002510 3.133127 12 C 6.900877 6.791864 3.015779 4.232111 3.728761 13 C 4.671135 6.139142 2.757677 2.414653 2.476553 14 C 3.356183 4.910654 2.958952 1.378990 1.913758 15 C 3.720456 3.691866 2.415064 2.486121 2.958660 16 C 3.618582 2.337415 3.603349 2.806552 3.189206 17 C 4.741169 1.344730 3.989546 4.124539 4.394827 18 C 5.671773 2.401738 3.558696 5.043172 5.339607 19 C 5.857936 3.584030 2.339673 4.857800 5.125720 20 C 5.130541 4.058246 1.353567 3.790961 4.065453 21 C 2.869431 4.874391 3.235866 2.400578 3.214486 22 C 1.743768 5.046651 4.660753 2.909080 3.875542 23 C 1.714927 6.075708 7.056616 4.514658 5.441672 24 C 2.543135 6.206989 6.646973 4.946501 5.920776 25 C 3.989145 7.223118 7.692594 6.401175 7.377799 26 C 4.705534 8.066536 9.026005 7.372919 8.336044 27 C 6.079396 9.152391 10.065483 8.703589 9.673171 28 C 6.767377 9.478978 9.953971 9.170873 10.148371 29 C 6.299369 8.779803 8.768675 8.418915 9.386888 30 C 4.984021 7.642315 7.559872 7.035232 8.002684 31 C 8.196884 10.735326 11.208325 10.596929 11.574289 32 H 7.352845 6.856080 5.488278 4.584319 3.633541 33 H 7.406257 7.251572 2.738684 4.923614 4.573782 34 H 3.017610 2.587182 4.483212 2.439542 2.839301 35 H 6.323611 2.660105 4.490082 6.026422 6.367090 36 H 3.733666 5.620055 3.025151 3.327069 4.060256 37 H 2.444615 6.691417 8.094051 5.282512 6.154465 38 H 4.431331 8.048644 9.365085 7.234499 8.165490 39 H 6.775213 9.892800 11.078161 9.497963 10.455026 40 H 7.123121 9.274100 8.908957 9.031069 9.981135 41 H 4.918673 7.252644 6.638700 6.581624 7.521694 42 H 5.266872 6.498081 2.223528 3.351841 3.512730 43 H 4.665771 6.966123 3.798177 2.600938 2.689997 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197088 6.630512 6.149518 0.000000 10 N 15.697909 14.237317 13.665208 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431205 12 C 1.321373 2.197951 1.339525 7.200322 14.602159 13 C 3.608930 2.433196 1.453661 4.892766 12.324696 14 C 4.483024 2.890097 2.442430 3.774829 11.368312 15 C 4.963393 3.794789 3.314534 3.603548 10.970643 16 C 5.585567 4.287886 4.230780 4.023380 11.126665 17 C 6.164463 5.232362 5.153828 4.838862 11.390368 18 C 6.426768 5.895016 5.519402 5.128068 11.275692 19 C 5.684560 5.397194 4.753103 5.074084 11.463618 20 C 4.800750 4.314438 3.553026 4.521203 11.461371 21 C 5.792182 4.352717 3.768342 2.409349 9.945693 22 C 7.090181 5.402078 5.044535 1.299122 8.870241 23 C 9.187163 7.247654 7.169169 2.303245 7.766047 24 C 9.309580 7.570412 7.251789 1.377660 6.860226 25 C 10.640509 8.983635 8.579279 2.458656 5.385783 26 C 11.816787 10.045158 9.752330 3.743103 4.826375 27 C 13.051630 11.345191 10.984155 4.878497 3.505834 28 C 13.232058 11.694484 11.182992 5.072194 2.591197 29 C 12.201641 10.805736 10.184586 4.220037 3.506213 30 C 10.874590 9.433749 8.845822 2.835890 4.827376 31 C 14.590992 13.099040 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195395 33 H 2.149283 3.226969 2.128905 7.345153 14.520315 34 H 5.902502 4.280468 4.497728 4.099303 11.199972 35 H 7.457914 6.976302 6.602815 5.589750 11.059233 36 H 6.045340 4.895758 4.043626 2.567272 9.705351 37 H 10.040520 8.017697 8.055523 3.346329 7.734263 38 H 11.856876 9.961046 9.810073 4.102910 5.626887 39 H 13.959569 12.182856 11.891052 5.843220 3.488419 40 H 12.520674 11.278808 10.552362 4.848626 3.489106 41 H 10.099773 8.806448 8.111214 2.457611 5.643985 42 H 3.934574 3.309162 2.068808 4.954507 12.124121 43 H 4.151371 2.778085 2.083261 5.080760 12.382813 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538569 0.000000 14 C 4.070646 3.611865 1.516224 0.000000 15 C 4.719055 4.143491 2.696363 1.568595 0.000000 16 C 5.114032 5.056281 3.897941 2.589580 1.478079 17 C 5.829817 5.736892 4.983530 3.819726 2.449179 18 C 6.391356 5.868011 5.300524 4.368466 2.816442 19 C 5.870421 4.958921 4.503418 3.885667 2.438437 20 C 4.940318 3.920599 3.176362 2.672754 1.468488 21 C 5.499518 4.799407 2.594233 1.467143 1.580614 22 C 6.622648 6.176559 3.871225 2.616973 2.687320 23 C 8.503028 8.397538 6.064570 4.789233 4.902418 24 C 8.808483 8.382385 6.025014 4.833168 4.740243 25 C 10.210787 9.654770 7.302041 6.185059 5.971861 26 C 11.291931 10.882148 8.500263 7.339173 7.180176 27 C 12.584525 12.072420 9.698300 8.585112 8.353684 28 C 12.902371 12.175158 9.860189 8.844148 8.506502 29 C 11.976983 11.099667 8.855898 7.920904 7.521916 30 C 10.613104 9.796614 7.529093 6.552897 6.196947 31 C 14.298760 13.510435 11.216705 10.236577 9.861798 32 H 1.080594 3.137306 4.464564 4.891812 5.498691 33 H 3.151065 1.079891 2.879853 4.054627 4.431255 34 H 5.195148 5.484109 4.174891 2.766665 2.218303 35 H 7.446404 6.914734 6.345709 5.379093 3.814333 36 H 5.972233 4.901544 2.750715 2.174617 2.208849 37 H 9.268464 9.315101 7.001847 5.728343 5.882285 38 H 11.217457 11.003557 8.619538 7.404042 7.348675 39 H 13.432246 13.013714 10.622401 9.482050 9.285702 40 H 12.407169 11.372978 9.224459 8.393376 7.923691 41 H 9.941882 8.980676 6.798025 5.919328 5.502475 42 H 4.148823 2.668361 1.085107 2.174893 2.908687 43 H 3.893028 3.180733 1.092692 2.116955 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723661 2.344948 1.333756 0.000000 21 C 2.638894 3.743643 4.085128 3.663988 2.647627 22 C 3.118198 4.180249 4.713464 4.635763 3.879629 23 C 4.785099 5.671971 6.422392 6.699600 6.157467 24 C 4.860987 5.630519 6.082377 6.238054 5.773451 25 C 6.105758 6.701455 6.967950 7.142142 6.826923 26 C 7.152704 7.720133 8.096555 8.395828 8.116398 27 C 8.357596 8.823737 9.067700 9.361412 9.172612 28 C 8.656132 9.037613 9.059778 9.245446 9.128777 29 C 7.821285 8.191693 8.072509 8.129005 8.010086 30 C 6.520181 6.991743 6.969034 7.002020 6.781313 31 C 10.015463 10.325200 10.264052 10.451488 10.404219 32 H 5.661049 6.307452 6.994122 6.625293 5.796136 33 H 5.513180 6.101480 5.983708 4.897201 3.913694 34 H 1.081342 2.108062 3.394762 3.854851 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324076 36 H 3.477680 4.397860 4.405512 3.727513 2.718327 37 H 5.621240 6.458024 7.295528 7.673837 7.171088 38 H 7.187399 7.815165 8.372995 8.753622 8.424272 39 H 9.204280 9.662419 9.977063 10.338311 10.159105 40 H 8.325710 8.618177 8.322427 8.283574 8.230980 41 H 5.995496 6.456713 6.291188 6.174294 5.936792 42 H 4.305101 5.236831 5.259049 4.253085 2.952708 43 H 4.680180 5.869719 6.284266 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023478 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478748 5.512734 4.953611 3.762283 2.420079 30 C 5.120239 4.128693 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342086 9.051063 9.478478 10.911175 33 H 5.010074 6.458018 8.786659 8.608768 9.785528 34 H 2.951547 3.071615 4.320605 4.694576 6.028826 35 H 4.933436 5.378266 6.852950 6.430198 7.136776 36 H 1.084755 2.125740 4.475430 3.908253 4.940364 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064060 4.650091 3.401975 40 H 6.932310 6.144326 5.894655 4.629266 3.402394 41 H 4.458237 3.726391 4.039274 2.674029 2.143598 42 H 2.759866 4.148381 6.474874 6.207069 7.351736 43 H 3.058583 4.074473 6.036181 6.089138 7.363542 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783598 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247115 13.642955 12.775558 11.401227 33 H 11.073779 12.194116 12.174520 11.022688 9.774928 34 H 6.933408 8.210306 8.679341 7.984196 6.664343 35 H 8.200512 9.058964 8.984199 8.029341 7.051840 36 H 6.271356 7.330502 7.305542 6.206322 4.917082 37 H 2.911535 4.247088 5.288979 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740911 9.748198 8.641262 7.375070 43 H 8.490020 9.696153 9.919879 8.982748 7.668544 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461285 4.166536 0.000000 34 H 10.069500 5.609516 6.086279 0.000000 35 H 10.102796 8.014939 6.976073 4.187844 0.000000 36 H 8.619627 6.899851 4.881124 3.960584 5.188712 37 H 6.628216 9.737427 9.759307 5.031202 7.670957 38 H 4.579060 11.772567 11.295520 6.808495 8.527343 39 H 2.673688 14.051944 13.176447 8.977390 9.943087 40 H 2.673785 13.254278 11.195580 8.607853 8.223939 41 H 4.593419 10.782264 8.884579 6.286293 6.424045 42 H 11.050807 5.198769 2.576542 4.790045 6.250707 43 H 11.275487 4.796827 3.545808 4.768538 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634699 2.242912 0.000000 39 H 8.334079 4.693357 2.450719 0.000000 40 H 6.514876 6.336639 4.950988 4.298105 0.000000 41 H 4.098319 4.790088 4.290024 4.949539 2.475247 42 H 2.494879 7.476198 8.882819 10.717901 8.887707 43 H 3.195258 6.906435 8.553817 10.580861 9.396843 41 42 43 41 H 0.000000 42 H 6.536438 0.000000 43 H 7.011870 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203046 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4804046785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000080 0.000048 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2572 1356. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000862 0.000000088 -0.000000337 2 9 0.000000503 0.000001815 -0.000000526 3 9 0.000001253 -0.000000211 0.000000690 4 8 -0.000000507 -0.000000103 -0.000000136 5 1 -0.000000414 0.000000426 -0.000000002 6 7 0.000000986 -0.000000017 0.000000390 7 7 0.000000041 0.000000006 -0.000000327 8 7 0.000000260 -0.000000197 -0.000000074 9 7 -0.000000320 -0.000000186 -0.000000191 10 7 -0.000000906 -0.000000224 0.000000627 11 6 0.000000218 -0.000000292 0.000000355 12 6 0.000001040 -0.000000294 0.000000910 13 6 0.000000403 -0.000000668 0.000000569 14 6 -0.000000192 -0.000000044 0.000000261 15 6 0.000000554 0.000000295 -0.000000378 16 6 0.000000475 0.000001078 -0.000000148 17 6 0.000000656 0.000001450 -0.000000144 18 6 0.000001226 0.000000865 0.000000326 19 6 0.000001618 0.000001336 0.000000174 20 6 0.000001220 -0.000000006 0.000000645 21 6 0.000000452 -0.000000524 0.000000397 22 6 -0.000000546 0.000000124 -0.000000319 23 6 -0.000001245 0.000000032 -0.000000664 24 6 -0.000000685 -0.000000278 -0.000000210 25 6 -0.000000780 -0.000000240 -0.000000247 26 6 -0.000001172 -0.000000286 -0.000000543 27 6 -0.000001248 -0.000000252 -0.000000369 28 6 -0.000000693 -0.000000433 -0.000000272 29 6 -0.000000172 -0.000000376 0.000000108 30 6 -0.000000274 -0.000000398 0.000000061 31 6 -0.000000431 -0.000001047 -0.000000812 32 1 0.000000253 0.000000384 -0.000000048 33 1 0.000001227 -0.000000599 0.000000919 34 1 -0.000000068 0.000000814 -0.000000399 35 1 0.000001475 0.000001612 0.000000067 36 1 0.000000523 -0.000000698 0.000000313 37 1 -0.000001561 0.000000119 -0.000000819 38 1 -0.000001547 -0.000000019 -0.000000729 39 1 -0.000001501 -0.000000233 -0.000000739 40 1 0.000000152 -0.000000704 0.000000296 41 1 0.000000112 -0.000000475 0.000000321 42 1 0.000000579 -0.000000759 0.000000642 43 1 -0.000000101 -0.000000881 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000838 RMS 0.000000119 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 66 67 79 80 134 DE= -2.09D-11 DEPred=-3.26D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00043 0.00199 0.00269 0.00330 0.00763 Eigenvalues --- 0.01122 0.01343 0.01540 0.01620 0.01792 Eigenvalues --- 0.01840 0.01902 0.01955 0.01980 0.02075 Eigenvalues --- 0.02123 0.02134 0.02171 0.02200 0.02209 Eigenvalues --- 0.02216 0.02229 0.02235 0.02343 0.02378 Eigenvalues --- 0.02401 0.02524 0.02565 0.02640 0.02747 Eigenvalues --- 0.03062 0.03611 0.04029 0.05270 0.05315 Eigenvalues --- 0.05630 0.05842 0.06457 0.06576 0.07072 Eigenvalues --- 0.07485 0.08603 0.09200 0.10414 0.12053 Eigenvalues --- 0.12994 0.14255 0.15041 0.15842 0.15898 Eigenvalues --- 0.15940 0.15999 0.16012 0.16017 0.16070 Eigenvalues --- 0.16543 0.17645 0.19500 0.19813 0.21222 Eigenvalues --- 0.21950 0.22271 0.22735 0.22869 0.23919 Eigenvalues --- 0.24053 0.24335 0.24347 0.24663 0.24977 Eigenvalues --- 0.25129 0.25821 0.26051 0.26689 0.27895 Eigenvalues --- 0.29155 0.29586 0.30795 0.31151 0.32445 Eigenvalues --- 0.32980 0.33995 0.34426 0.34998 0.35055 Eigenvalues --- 0.35247 0.35386 0.35400 0.35436 0.35482 Eigenvalues --- 0.35493 0.35553 0.35646 0.35725 0.35981 Eigenvalues --- 0.36039 0.36125 0.37078 0.40470 0.42687 Eigenvalues --- 0.42741 0.43141 0.45269 0.46010 0.46486 Eigenvalues --- 0.46671 0.47848 0.48047 0.48528 0.49122 Eigenvalues --- 0.50178 0.50954 0.51927 0.52548 0.53422 Eigenvalues --- 0.54788 0.56057 0.56443 0.60001 0.60597 Eigenvalues --- 0.64853 0.68531 1.33243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.13886499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77608 0.22392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 -0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 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-2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00001 1.18738 D58 -2.08269 -0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08942 0.00000 0.00001 0.00002 0.00004 -0.08938 D76 3.02494 0.00000 0.00001 0.00002 0.00003 3.02497 D77 1.24998 0.00000 0.00001 0.00002 0.00003 1.25001 D78 -1.91885 -0.00000 0.00001 0.00002 0.00003 -1.91882 D79 -2.68623 0.00000 0.00001 0.00002 0.00003 -2.68620 D80 0.42812 0.00000 0.00001 0.00002 0.00003 0.42815 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13879 0.00000 -0.00001 0.00003 0.00002 3.13881 D86 -0.00282 -0.00000 -0.00001 0.00003 0.00002 -0.00280 D87 -0.00366 0.00000 -0.00001 0.00003 0.00002 -0.00363 D88 3.13792 0.00000 -0.00001 0.00003 0.00002 3.13795 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.477761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736405 5.274829 7.320920 2 9 0 -1.123063 7.876780 3.772127 3 9 0 3.835498 9.718893 3.966026 4 8 0 3.139518 5.676844 4.877747 5 1 0 3.375755 5.429609 3.957692 6 7 0 5.315252 7.409276 0.968786 7 7 0 4.492608 6.003548 2.517636 8 7 0 4.995971 7.113681 3.109380 9 7 0 2.017746 7.547261 8.472104 10 7 0 -0.450963 9.375550 15.436305 11 6 0 4.704416 6.230981 1.235746 12 6 0 5.476661 7.937748 2.169074 13 6 0 4.934625 7.259127 4.554446 14 6 0 3.531356 6.986397 5.059809 15 6 0 2.381318 8.044123 4.921554 16 6 0 1.045418 7.519561 4.568114 17 6 0 0.091967 8.346679 4.105587 18 6 0 0.284453 9.777058 4.191874 19 6 0 1.559816 10.217615 4.181930 20 6 0 2.589988 9.395357 4.385756 21 6 0 3.041203 7.614139 6.291960 22 6 0 2.292259 6.927067 7.364079 23 6 0 1.092805 5.481144 8.897049 24 6 0 1.334499 6.743301 9.357976 25 6 0 0.942934 7.293602 10.668790 26 6 0 0.244940 6.523200 11.605676 27 6 0 -0.115678 7.053194 12.831478 28 6 0 0.219786 8.374865 13.142176 29 6 0 0.916723 9.154809 12.215399 30 6 0 1.272206 8.614021 10.991722 31 6 0 -0.151429 8.928560 14.411422 32 1 0 4.408211 5.522844 0.475162 33 1 0 5.924558 8.892990 2.399436 34 1 0 0.838232 6.466226 4.697967 35 1 0 -0.579194 10.397456 4.425241 36 1 0 3.648577 8.419273 6.691396 37 1 0 0.584119 4.666012 9.389184 38 1 0 -0.023052 5.497344 11.381890 39 1 0 -0.656194 6.448268 13.550045 40 1 0 1.176543 10.179068 12.456467 41 1 0 1.812008 9.211793 10.268453 42 1 0 5.280236 8.255164 4.811196 43 1 0 5.595959 6.520737 5.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247917 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845950 4.922572 4.201641 0.000000 5 H 3.744693 5.124689 4.313860 0.981547 0.000000 6 N 7.596947 7.037697 4.062936 4.797407 4.076063 7 N 5.585626 6.051322 4.041462 2.740020 1.910635 8 N 5.634111 6.201945 2.977863 2.939054 2.486127 9 N 2.562875 5.662424 5.322119 4.204312 5.168032 10 N 9.352004 11.779265 12.249854 11.749686 12.726852 11 C 6.837591 6.565165 4.513865 4.002517 3.133134 12 C 6.900882 6.791896 3.015780 4.232120 3.728770 13 C 4.671127 6.139145 2.757674 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958651 16 C 3.618594 2.337415 3.603349 2.806552 3.189198 17 C 4.741182 1.344730 3.989546 4.124539 4.394819 18 C 5.671786 2.401738 3.558695 5.043171 5.339597 19 C 5.857950 3.584032 2.339673 4.857800 5.125711 20 C 5.130550 4.058247 1.353567 3.790960 4.065443 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046632 4.660755 2.909081 3.875540 23 C 1.714927 6.075686 7.056619 4.514657 5.441670 24 C 2.543135 6.206939 6.646975 4.946501 5.920775 25 C 3.989144 7.223046 7.692594 6.401176 7.377799 26 C 4.705533 8.066480 9.026008 7.372919 8.336042 27 C 6.079395 9.152320 10.065485 8.703590 9.673169 28 C 6.767377 9.478879 9.953970 9.170875 10.148370 29 C 6.299369 8.779688 8.768671 8.418919 9.386888 30 C 4.984022 7.642211 7.559869 7.035237 8.002685 31 C 8.196883 10.735218 11.208323 10.596931 11.574288 32 H 7.352853 6.856090 5.488256 4.584326 3.633548 33 H 7.406262 7.251615 2.738702 4.923623 4.573791 34 H 3.017619 2.587183 4.483211 2.439542 2.839297 35 H 6.323627 2.660105 4.490082 6.026422 6.367081 36 H 3.733662 5.620052 3.025160 3.327068 4.060254 37 H 2.444614 6.691399 8.094054 5.282510 6.154463 38 H 4.431329 8.048616 9.365090 7.234497 8.165487 39 H 6.775211 9.892739 11.078163 9.497962 10.455023 40 H 7.123122 9.273968 8.908950 9.031074 9.981136 41 H 4.918674 7.252527 6.638694 6.581631 7.521697 42 H 5.266863 6.498083 2.223529 3.351841 3.512731 43 H 4.665759 6.966125 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630511 6.149522 0.000000 10 N 15.697916 14.237320 13.665219 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602172 13 C 3.608930 2.433198 1.453661 4.892775 12.324718 14 C 4.483032 2.890093 2.442431 3.774830 11.368315 15 C 4.963403 3.794774 3.314529 3.603535 10.970620 16 C 5.585590 4.287876 4.230782 4.023348 11.126608 17 C 6.164491 5.232351 5.153831 4.838819 11.390282 18 C 6.426789 5.894999 5.519399 5.128028 11.275605 19 C 5.684572 5.397175 4.753097 5.074060 11.463563 20 C 4.800757 4.314418 3.553018 4.521190 11.461344 21 C 5.792189 4.352712 3.768341 2.409350 9.945694 22 C 7.090189 5.402076 5.044536 1.299122 8.870241 23 C 9.187171 7.247653 7.169170 2.303245 7.766047 24 C 9.309588 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983636 8.579286 2.458656 5.385783 26 C 11.816794 10.045158 9.752333 3.743103 4.826375 27 C 13.051638 11.345192 10.984161 4.878498 3.505835 28 C 13.232066 11.694486 11.183001 5.072195 2.591197 29 C 12.201649 10.805739 10.184598 4.220038 3.506212 30 C 10.874598 9.433753 8.845833 2.835891 4.827376 31 C 14.591000 13.099042 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345166 14.520333 34 H 5.902528 4.280464 4.497732 4.099269 11.199915 35 H 7.457935 6.976285 6.602812 5.589706 11.059126 36 H 6.045343 4.895752 4.043622 2.567282 9.705366 37 H 10.040529 8.017696 8.055523 3.346330 7.734263 38 H 11.856884 9.961045 9.810074 4.102910 5.626888 39 H 13.959576 12.182856 11.891056 5.843220 3.488421 40 H 12.520682 11.278813 10.552377 4.848627 3.489104 41 H 10.099782 8.806453 8.111228 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954515 12.124143 43 H 4.151365 2.778093 2.083262 5.080780 12.382854 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719052 4.143502 2.696361 1.568593 0.000000 16 C 5.114038 5.056303 3.897941 2.589579 1.478078 17 C 5.829825 5.736919 4.983531 3.819726 2.449178 18 C 6.391356 5.868032 5.300522 4.368464 2.816441 19 C 5.870414 4.958937 4.503416 3.885667 2.438438 20 C 4.940309 3.920610 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687317 23 C 8.503033 8.397545 6.064570 4.789232 4.902417 24 C 8.808486 8.382394 6.025022 4.833169 4.740233 25 C 10.210789 9.654780 7.302053 6.185060 5.971846 26 C 11.291934 10.882156 8.500270 7.339173 7.180168 27 C 12.584528 12.072429 9.698311 8.585113 8.353671 28 C 12.902373 12.175171 9.860208 8.844151 8.506482 29 C 11.976985 11.099681 8.855922 7.920908 7.521890 30 C 10.613106 9.796627 7.529115 6.552901 6.196923 31 C 14.298762 13.510447 11.216725 10.236580 9.861776 32 H 1.080594 3.137306 4.464565 4.891814 5.498685 33 H 3.151066 1.079891 2.879851 4.054638 4.431275 34 H 5.195160 5.484132 4.174892 2.766663 2.218302 35 H 7.446404 6.914755 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268469 9.315107 7.001846 5.728341 5.882285 38 H 11.217460 11.003563 8.619538 7.404040 7.348674 39 H 13.432249 13.013722 10.622408 9.482050 9.285692 40 H 12.407170 11.372994 9.224488 8.393381 7.923660 41 H 9.941885 8.980691 6.798053 5.919335 5.502445 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663989 2.647630 22 C 3.118185 4.180234 4.713450 4.635758 3.879627 23 C 4.785088 5.671956 6.422381 6.699598 6.157466 24 C 4.860959 5.630480 6.082342 6.238035 5.773441 25 C 6.105718 6.701399 6.967897 7.142111 6.826908 26 C 7.152676 7.720092 8.096519 8.395810 8.116390 27 C 8.357560 8.823684 9.067651 9.361385 9.172599 28 C 8.656081 9.037537 9.059704 9.245400 9.128754 29 C 7.821225 8.191602 8.072417 8.128946 8.010055 30 C 6.520123 6.991659 6.968948 7.001964 6.781285 31 C 10.015409 10.325118 10.263971 10.451437 10.404193 32 H 5.661052 6.307455 6.994116 6.625281 5.796123 33 H 5.513210 6.101518 5.983744 4.897232 3.913719 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727517 2.718332 37 H 5.621232 6.458012 7.295520 7.673837 7.171088 38 H 7.187386 7.815147 8.372982 8.753619 8.424273 39 H 9.204250 9.662375 9.977025 10.338291 10.159095 40 H 8.325640 8.618072 8.322316 8.283499 8.230942 41 H 5.995429 6.456615 6.291086 6.174224 5.936756 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342089 9.051068 9.478481 10.911176 33 H 5.010083 6.458028 8.786667 8.608779 9.785541 34 H 2.951542 3.071599 4.320589 4.694543 6.028784 35 H 4.933433 5.378253 6.852939 6.430159 7.136714 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207075 7.351747 43 H 3.058583 4.074479 6.036184 6.089154 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925681 13.247116 13.642953 12.775555 11.401225 33 H 11.073790 12.194129 12.174536 11.022708 9.774946 34 H 6.933375 8.210267 8.679289 7.984136 6.664286 35 H 8.200470 9.058905 8.984108 8.029228 7.051737 36 H 6.271363 7.330511 7.305556 6.206339 4.917100 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632431 9.740921 9.748216 8.641286 7.375092 43 H 8.490036 9.696176 9.919914 8.982793 7.668586 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069445 5.609527 6.086307 0.000000 35 H 10.102695 8.014934 6.976108 4.187844 0.000000 36 H 8.619641 6.899849 4.881129 3.960580 5.188710 37 H 6.628214 9.737434 9.759314 5.031189 7.670950 38 H 4.579060 11.772571 11.295528 6.808478 8.527330 39 H 2.673688 14.051945 13.176458 8.977356 9.943041 40 H 2.673785 13.254274 11.195602 8.607786 8.223801 41 H 4.593419 10.782261 8.884601 6.286231 6.423922 42 H 11.050827 5.198768 2.576540 4.790044 6.250704 43 H 11.275526 4.796831 3.545794 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634701 2.242910 0.000000 39 H 8.334085 4.693354 2.450718 0.000000 40 H 6.514896 6.336638 4.950988 4.298106 0.000000 41 H 4.098342 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882818 10.717908 8.887737 43 H 3.195255 6.906436 8.553820 10.580878 9.396897 41 42 43 41 H 0.000000 42 H 6.536467 0.000000 43 H 7.011921 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815493402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000016 -0.000006 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1843 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3179 1135. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001053 0.000000061 -0.000000551 2 9 0.000000522 0.000001855 -0.000000528 3 9 0.000001592 0.000000005 0.000000602 4 8 -0.000000479 -0.000000008 -0.000000179 5 1 -0.000000335 0.000000049 -0.000000299 6 7 0.000000858 -0.000000087 0.000000333 7 7 0.000000248 -0.000000016 0.000000071 8 7 0.000000373 -0.000000430 0.000000519 9 7 -0.000000211 -0.000000296 0.000000103 10 7 -0.000000624 -0.000000681 -0.000000073 11 6 0.000000343 0.000000000 0.000000138 12 6 0.000000835 -0.000000321 0.000000724 13 6 0.000000282 -0.000000626 0.000000289 14 6 0.000000200 -0.000000064 0.000000076 15 6 0.000000367 -0.000000018 0.000000337 16 6 0.000000291 0.000000864 -0.000000197 17 6 0.000000993 0.000001504 -0.000000201 18 6 0.000001348 0.000001399 0.000000103 19 6 0.000001092 0.000000671 0.000000414 20 6 0.000001064 0.000000431 0.000000487 21 6 0.000000118 -0.000000159 0.000000065 22 6 -0.000000396 -0.000000119 -0.000000109 23 6 -0.000001171 0.000000060 -0.000000576 24 6 -0.000000718 -0.000000095 -0.000000356 25 6 -0.000000727 -0.000000282 -0.000000295 26 6 -0.000001225 -0.000000139 -0.000000535 27 6 -0.000001160 -0.000000113 -0.000000437 28 6 -0.000000720 -0.000000404 -0.000000014 29 6 -0.000000272 -0.000000625 0.000000234 30 6 -0.000000231 -0.000000452 0.000000068 31 6 -0.000000646 -0.000000591 -0.000000340 32 1 0.000000260 0.000000348 -0.000000056 33 1 0.000001228 -0.000000548 0.000000862 34 1 -0.000000072 0.000000977 -0.000000443 35 1 0.000001579 0.000001499 0.000000089 36 1 0.000000383 -0.000000533 0.000000413 37 1 -0.000001552 0.000000136 -0.000000821 38 1 -0.000001592 -0.000000010 -0.000000787 39 1 -0.000001538 -0.000000179 -0.000000708 40 1 0.000000176 -0.000000720 0.000000349 41 1 0.000000126 -0.000000521 0.000000257 42 1 0.000000587 -0.000000850 0.000000636 43 1 -0.000000143 -0.000000969 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000092 Search for a local minimum. Step number 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 66 67 79 80 135 DE= -1.55D-11 DEPred=-2.48D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00038 0.00109 0.00206 0.00309 0.00725 Eigenvalues --- 0.01046 0.01156 0.01545 0.01633 0.01712 Eigenvalues --- 0.01844 0.01883 0.01949 0.01956 0.02076 Eigenvalues --- 0.02122 0.02132 0.02170 0.02200 0.02205 Eigenvalues --- 0.02211 0.02229 0.02235 0.02333 0.02358 Eigenvalues --- 0.02423 0.02494 0.02552 0.02597 0.02713 Eigenvalues --- 0.02944 0.03510 0.03959 0.05238 0.05453 Eigenvalues --- 0.05616 0.05908 0.06444 0.06578 0.06937 Eigenvalues --- 0.07488 0.08826 0.09234 0.10179 0.11923 Eigenvalues --- 0.12694 0.13925 0.15014 0.15837 0.15885 Eigenvalues --- 0.15927 0.15947 0.16003 0.16019 0.16052 Eigenvalues --- 0.16560 0.17733 0.19433 0.19752 0.21182 Eigenvalues --- 0.21883 0.22223 0.22773 0.22820 0.23778 Eigenvalues --- 0.23929 0.24062 0.24335 0.24780 0.24982 Eigenvalues --- 0.25011 0.25841 0.25996 0.26125 0.27681 Eigenvalues --- 0.28764 0.29301 0.30510 0.31073 0.32453 Eigenvalues --- 0.32946 0.33970 0.34396 0.34956 0.35058 Eigenvalues --- 0.35228 0.35325 0.35389 0.35432 0.35483 Eigenvalues --- 0.35511 0.35552 0.35637 0.35763 0.35946 Eigenvalues --- 0.36041 0.36123 0.37522 0.40621 0.42627 Eigenvalues --- 0.42729 0.43102 0.45730 0.46074 0.46601 Eigenvalues --- 0.46865 0.47650 0.48174 0.48526 0.48770 Eigenvalues --- 0.50155 0.50876 0.51922 0.52721 0.54744 Eigenvalues --- 0.55687 0.55998 0.56527 0.59971 0.61290 Eigenvalues --- 0.64906 0.72420 1.41376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.25902540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26369 0.73631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00001 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79680 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0.00000 0.00000 -0.92286 D37 2.86129 -0.00000 -0.00000 0.00001 0.00000 2.86129 D38 1.55269 -0.00000 -0.00000 0.00001 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00001 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 -0.00001 0.00001 0.00001 2.45000 D42 -0.07579 0.00000 -0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00001 -0.00001 -0.00000 0.10076 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00001 -0.00001 -0.00001 -2.36221 D46 0.21143 -0.00000 0.00000 -0.00001 -0.00001 0.21142 D47 -2.85103 0.00000 0.00000 -0.00000 0.00000 -2.85103 D48 0.30502 0.00000 0.00000 -0.00000 0.00000 0.30503 D49 -0.25557 0.00000 0.00000 0.00000 0.00001 -0.25557 D50 2.90048 -0.00000 -0.00000 0.00001 0.00001 2.90049 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80303 -0.00000 0.00000 0.00000 0.00001 -0.80303 D53 0.02728 -0.00000 -0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46634 0.00000 0.00000 -0.00001 -0.00001 0.46633 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00001 0.00001 2.69840 D73 2.76924 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00003 0.00004 0.00001 -0.08937 D76 3.02497 -0.00000 -0.00002 0.00003 0.00001 3.02498 D77 1.25001 -0.00000 -0.00002 0.00003 0.00001 1.25002 D78 -1.91882 -0.00000 -0.00002 0.00002 0.00000 -1.91882 D79 -2.68620 -0.00000 -0.00002 0.00003 0.00001 -2.68620 D80 0.42815 -0.00000 -0.00002 0.00002 0.00000 0.42815 D81 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00001 -3.13556 D83 3.13969 -0.00000 -0.00000 -0.00001 -0.00001 3.13969 D84 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13881 -0.00000 -0.00001 -0.00005 -0.00007 3.13874 D86 -0.00280 -0.00000 -0.00001 -0.00005 -0.00007 -0.00287 D87 -0.00363 -0.00000 -0.00002 -0.00006 -0.00007 -0.00371 D88 3.13795 -0.00000 -0.00002 -0.00006 -0.00007 3.13787 D89 3.14157 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00001 3.14142 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.783451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736428 5.274828 7.320931 2 9 0 -1.123070 7.876736 3.772137 3 9 0 3.835477 9.718893 3.966016 4 8 0 3.139533 5.676843 4.877755 5 1 0 3.375761 5.429613 3.957697 6 7 0 5.315263 7.409286 0.968786 7 7 0 4.492600 6.003567 2.517632 8 7 0 4.995968 7.113696 3.109378 9 7 0 2.017742 7.547270 8.472102 10 7 0 -0.450949 9.375543 15.436314 11 6 0 4.704416 6.230995 1.235743 12 6 0 5.476671 7.937759 2.169074 13 6 0 4.934625 7.259142 4.554444 14 6 0 3.531360 6.986400 5.059811 15 6 0 2.381313 8.044117 4.921551 16 6 0 1.045416 7.519540 4.568122 17 6 0 0.091957 8.346647 4.105589 18 6 0 0.284433 9.777027 4.191861 19 6 0 1.559791 10.217600 4.181913 20 6 0 2.589969 9.395348 4.385745 21 6 0 3.041204 7.614144 6.291959 22 6 0 2.292264 6.927073 7.364081 23 6 0 1.092821 5.481144 8.897058 24 6 0 1.334501 6.743306 9.357977 25 6 0 0.942932 7.293608 10.668789 26 6 0 0.244876 6.523227 11.605647 27 6 0 -0.115738 7.053218 12.831450 28 6 0 0.219790 8.374866 13.142178 29 6 0 0.916786 9.154791 12.215429 30 6 0 1.272265 8.614005 10.991750 31 6 0 -0.151419 8.928557 14.411427 32 1 0 4.408209 5.522859 0.475159 33 1 0 5.924575 8.892996 2.399438 34 1 0 0.838239 6.466206 4.697988 35 1 0 -0.579223 10.397419 4.425213 36 1 0 3.648575 8.419283 6.691392 37 1 0 0.584149 4.666008 9.389199 38 1 0 -0.023171 5.497391 11.381834 39 1 0 -0.656302 6.448308 13.549995 40 1 0 1.176656 10.179032 12.456521 41 1 0 1.812113 9.211762 10.268503 42 1 0 5.280228 8.255183 4.811193 43 1 0 5.595967 6.520759 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950729 5.293233 0.000000 4 O 2.845949 4.922571 4.201640 0.000000 5 H 3.744691 5.124678 4.313854 0.981546 0.000000 6 N 7.596955 7.037714 4.062935 4.797417 4.076073 7 N 5.585626 6.051305 4.041445 2.740022 1.910639 8 N 5.634111 6.201944 2.977854 2.939057 2.486132 9 N 2.562875 5.662413 5.322116 4.204312 5.168030 10 N 9.352002 11.779270 12.249860 11.749685 12.726850 11 C 6.837596 6.565162 4.513854 4.002524 3.133141 12 C 6.900888 6.791915 3.015785 4.232128 3.728779 13 C 4.671126 6.139145 2.757671 2.414655 2.476559 14 C 3.356177 4.910654 2.958951 1.378990 1.913754 15 C 3.720465 3.691865 2.415060 2.486121 2.958643 16 C 3.618589 2.337415 3.603349 2.806552 3.189189 17 C 4.741179 1.344729 3.989547 4.124538 4.394807 18 C 5.671787 2.401737 3.558694 5.043170 5.339584 19 C 5.857955 3.584035 2.339672 4.857803 5.125704 20 C 5.130549 4.058245 1.353568 3.790959 4.065434 21 C 2.869430 4.874386 3.235869 2.400579 3.214481 22 C 1.743768 5.046625 4.660752 2.909081 3.875539 23 C 1.714926 6.075676 7.056617 4.514656 5.441668 24 C 2.543134 6.206925 6.646972 4.946500 5.920773 25 C 3.989143 7.223033 7.692593 6.401176 7.377797 26 C 4.705531 8.066420 9.025999 7.372918 8.336040 27 C 6.079393 9.152270 10.065478 8.703589 9.673166 28 C 6.767374 9.478875 9.953972 9.170873 10.148367 29 C 6.299368 8.779728 8.768682 8.418918 9.386887 30 C 4.984021 7.642252 7.559879 7.035236 8.002684 31 C 8.196880 10.735219 11.208326 10.596929 11.574285 32 H 7.352858 6.856081 5.488242 4.584332 3.633554 33 H 7.406268 7.251647 2.738723 4.923633 4.573800 34 H 3.017608 2.587185 4.483213 2.439542 2.839291 35 H 6.323635 2.660098 4.490082 6.026423 6.367069 36 H 3.733661 5.620053 3.025159 3.327067 4.060251 37 H 2.444615 6.691394 8.094053 5.282508 6.154461 38 H 4.431327 8.048512 9.365073 7.234497 8.165485 39 H 6.775209 9.892663 11.078152 9.497960 10.455020 40 H 7.123121 9.274040 8.908969 9.031073 9.981134 41 H 4.918674 7.252611 6.638714 6.581630 7.521696 42 H 5.266860 6.498083 2.223528 3.351841 3.512733 43 H 4.665759 6.966125 3.798172 2.600939 2.690010 6 7 8 9 10 6 N 0.000000 7 N 2.247609 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197100 6.630509 6.149522 0.000000 10 N 15.697922 14.237319 13.665219 7.611653 0.000000 11 C 1.353798 1.319026 2.091572 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200336 14.602177 13 C 3.608930 2.433199 1.453662 4.892777 12.324718 14 C 4.483038 2.890090 2.442431 3.774830 11.368316 15 C 4.963409 3.794760 3.314525 3.603533 10.970627 16 C 5.585604 4.287862 4.230781 4.023338 11.126610 17 C 6.164504 5.232331 5.153827 4.838810 11.390290 18 C 6.426793 5.894974 5.519390 5.128026 11.275625 19 C 5.684574 5.397154 4.753089 5.074062 11.463581 20 C 4.800759 4.314398 3.553010 4.521189 11.461355 21 C 5.792192 4.352706 3.768338 2.409351 9.945697 22 C 7.090194 5.402074 5.044535 1.299122 8.870241 23 C 9.187178 7.247654 7.169171 2.303246 7.766045 24 C 9.309593 7.570410 7.251794 1.377661 6.860225 25 C 10.640523 8.983635 8.579286 2.458657 5.385783 26 C 11.816799 10.045158 9.752338 3.743103 4.826375 27 C 13.051642 11.345192 10.984165 4.878498 3.505835 28 C 13.232070 11.694483 11.183001 5.072195 2.591198 29 C 12.201655 10.805735 10.184594 4.220038 3.506213 30 C 10.874603 9.433749 8.845828 2.835892 4.827376 31 C 14.591004 13.099039 12.550921 6.472155 1.157544 32 H 2.150586 2.099976 3.132943 8.588578 16.195393 33 H 2.149284 3.226969 2.128905 7.345174 14.520341 34 H 5.902550 4.280460 4.497737 4.099252 11.199907 35 H 7.457935 6.976259 6.602803 5.589713 11.059161 36 H 6.045342 4.895746 4.043618 2.567285 9.705370 37 H 10.040536 8.017697 8.055524 3.346330 7.734259 38 H 11.856888 9.961048 9.810083 4.102910 5.626888 39 H 13.959581 12.182857 11.891063 5.843220 3.488421 40 H 12.520688 11.278807 10.552369 4.848627 3.489106 41 H 10.099788 8.806447 8.111219 2.457615 5.643984 42 H 3.934573 3.309162 2.068808 4.954514 12.124141 43 H 4.151361 2.778101 2.083264 5.080785 12.382854 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070651 3.611881 1.516225 0.000000 15 C 4.719046 4.143511 2.696360 1.568594 0.000000 16 C 5.114038 5.056319 3.897941 2.589578 1.478078 17 C 5.829818 5.736935 4.983530 3.819726 2.449177 18 C 6.391340 5.868042 5.300519 4.368464 2.816440 19 C 5.870400 4.958946 4.503416 3.885671 2.438440 20 C 4.940297 3.920618 3.176358 2.672754 1.468486 21 C 5.499518 4.799418 2.594230 1.467142 1.580618 22 C 6.622653 6.176571 3.871228 2.616971 2.687316 23 C 8.503037 8.397551 6.064571 4.789230 4.902417 24 C 8.808489 8.382399 6.025024 4.833168 4.740231 25 C 10.210791 9.654785 7.302055 6.185060 5.971846 26 C 11.291935 10.882164 8.500281 7.339173 7.180153 27 C 12.584529 12.072437 9.698320 8.585113 8.353661 28 C 12.902374 12.175175 9.860207 8.844150 8.506485 29 C 11.976988 11.099684 8.855914 7.920908 7.521908 30 C 10.613108 9.796630 7.529106 6.552901 6.196941 31 C 14.298763 13.510451 11.216724 10.236579 9.861780 32 H 1.080594 3.137307 4.464567 4.891814 5.498677 33 H 3.151067 1.079891 2.879849 4.054648 4.431293 34 H 5.195170 5.484152 4.174894 2.766662 2.218302 35 H 7.446385 6.914763 6.345708 5.379095 3.814336 36 H 5.972228 4.901547 2.750708 2.174614 2.208855 37 H 9.268475 9.315113 7.001845 5.728339 5.882286 38 H 11.217461 11.003573 8.619557 7.404040 7.348647 39 H 13.432249 13.013731 10.622422 9.482050 9.285674 40 H 12.407173 11.372994 9.224473 8.393381 7.923688 41 H 9.941888 8.980691 6.798034 5.919334 5.502479 42 H 4.148823 2.668359 1.085107 2.174893 2.908683 43 H 3.893032 3.180718 1.092691 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773673 2.379249 1.349349 0.000000 20 C 2.436711 2.723660 2.344945 1.333758 0.000000 21 C 2.638889 3.743639 4.085128 3.663995 2.647631 22 C 3.118178 4.180228 4.713450 4.635761 3.879625 23 C 4.785080 5.671949 6.422381 6.699602 6.157465 24 C 4.860948 5.630470 6.082340 6.238037 5.773440 25 C 6.105709 6.701391 6.967897 7.142115 6.826908 26 C 7.152640 7.720046 8.096481 8.395786 8.116373 27 C 8.357531 8.823647 9.067623 9.361368 9.172587 28 C 8.656078 9.037537 9.059714 9.245411 9.128759 29 C 7.821246 8.191639 8.072466 8.128986 8.010078 30 C 6.520147 6.991697 6.968998 7.002005 6.781308 31 C 10.015408 10.325122 10.263986 10.451451 10.404201 32 H 5.661047 6.307442 6.994094 6.625262 5.796106 33 H 5.513235 6.101547 5.983769 4.897257 3.913741 34 H 1.081342 2.108064 3.394761 3.854858 3.427233 35 H 3.307879 2.181355 1.088687 2.160304 3.324076 36 H 3.477679 4.397861 4.405517 3.727525 2.718337 37 H 5.621227 6.458009 7.295524 7.673844 7.171089 38 H 7.187325 7.815066 8.372910 8.753571 8.424240 39 H 9.204207 9.662317 9.976975 10.338259 10.159074 40 H 8.325680 8.618136 8.322396 8.283563 8.230980 41 H 5.995480 6.456691 6.291177 6.174298 5.936800 42 H 4.305100 5.236831 5.259045 4.253084 2.952707 43 H 4.680180 5.869719 6.284262 5.536251 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890042 2.424745 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539000 1.474580 0.000000 26 C 6.102854 4.727131 3.023475 2.507536 1.399454 27 C 7.283259 5.975493 4.405846 3.776805 2.419850 28 C 7.447454 6.306954 5.211225 4.269046 2.794586 29 C 6.478753 5.512735 4.953610 3.762284 2.420079 30 C 5.120244 4.128695 3.772897 2.484472 1.398647 31 C 8.823054 7.722863 6.621258 5.702687 4.228239 32 H 6.330666 7.342089 9.051072 9.478482 10.911177 33 H 5.010091 6.458035 8.786674 8.608787 9.785549 34 H 2.951537 3.071586 4.320573 4.694524 6.028766 35 H 4.933442 5.378260 6.852947 6.430166 7.136725 36 H 1.084755 2.125743 4.475433 3.908262 4.940378 37 H 4.931685 3.482983 1.079536 2.208885 2.944547 38 H 6.306970 4.852584 2.723934 2.737074 2.160598 39 H 8.228597 6.869409 5.064056 4.650090 3.401974 40 H 6.932316 6.144328 5.894655 4.629266 3.402394 41 H 4.458244 3.726395 4.039276 2.674031 2.143599 42 H 2.759859 4.148378 6.474871 6.207074 7.351747 43 H 3.058582 4.074482 6.036188 6.089159 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783600 2.421197 1.397480 0.000000 30 C 2.409098 2.783362 2.406082 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452478 3.717527 32 H 11.925679 13.247114 13.642953 12.775558 11.401228 33 H 11.073801 12.194140 12.174543 11.022711 9.774950 34 H 6.933331 8.210230 8.679275 7.984146 6.664298 35 H 8.200435 9.058881 8.984132 8.029299 7.051807 36 H 6.271372 7.330519 7.305559 6.206338 4.917098 37 H 2.911531 4.247083 5.288974 5.314828 4.316058 38 H 1.083642 2.128509 3.381967 3.867166 3.397588 39 H 2.144347 1.083712 2.155337 3.403046 3.867070 40 H 3.867443 3.403170 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390265 2.143683 1.082514 42 H 8.632441 9.740929 9.748214 8.641275 7.375080 43 H 8.490060 9.696195 9.919916 8.982778 7.668570 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461309 4.166538 0.000000 34 H 10.069434 5.609534 6.086334 0.000000 35 H 10.102724 8.014907 6.976133 4.187845 0.000000 36 H 8.619644 6.899845 4.881132 3.960576 5.188724 37 H 6.628210 9.737439 9.759320 5.031176 7.670962 38 H 4.579059 11.772567 11.295542 6.808409 8.527253 39 H 2.673689 14.051941 13.176470 8.977305 9.942990 40 H 2.673786 13.254278 11.195603 8.607813 8.223911 41 H 4.593418 10.782267 8.884601 6.286267 6.424041 42 H 11.050824 5.198768 2.576539 4.790044 6.250705 43 H 11.275525 4.796835 3.545782 4.768538 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634714 2.242907 0.000000 39 H 8.334095 4.693350 2.450718 0.000000 40 H 6.514892 6.336637 4.950989 4.298107 0.000000 41 H 4.098334 4.790089 4.290026 4.949539 2.475245 42 H 2.494868 7.476193 8.882836 10.717921 8.887718 43 H 3.195253 6.906437 8.553860 10.580907 9.396868 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011886 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817078926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000055 -0.000041 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2886 851. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 -0.000000149 -0.000000761 2 9 0.000000603 0.000001792 -0.000000402 3 9 0.000001066 -0.000000210 0.000000816 4 8 -0.000000327 -0.000000020 -0.000000438 5 1 -0.000000319 -0.000000124 -0.000000288 6 7 0.000000862 0.000000129 0.000000143 7 7 -0.000000124 -0.000000255 0.000000560 8 7 0.000000761 -0.000000636 0.000000374 9 7 -0.000000283 -0.000000423 0.000000139 10 7 0.000000078 -0.000001680 -0.000002582 11 6 0.000000662 0.000000543 0.000000576 12 6 0.000000716 -0.000000726 0.000000537 13 6 -0.000000470 -0.000000744 0.000000204 14 6 0.000000454 0.000000248 -0.000000281 15 6 0.000000454 0.000000024 0.000000905 16 6 0.000000063 0.000000922 -0.000000334 17 6 0.000001019 0.000001242 -0.000000310 18 6 0.000001389 0.000001761 -0.000000106 19 6 0.000001302 -0.000000206 0.000000569 20 6 0.000001581 0.000001406 0.000000100 21 6 -0.000000364 -0.000000207 0.000000146 22 6 -0.000000289 -0.000000381 0.000000198 23 6 -0.000000955 0.000000359 -0.000000781 24 6 -0.000000680 0.000000128 -0.000000245 25 6 -0.000000611 -0.000000029 -0.000000250 26 6 -0.000000996 0.000000112 -0.000000727 27 6 -0.000001056 0.000000095 -0.000000390 28 6 -0.000000749 -0.000000507 -0.000000050 29 6 -0.000000410 -0.000000690 0.000000277 30 6 -0.000000343 -0.000001014 -0.000000203 31 6 -0.000001514 0.000000524 0.000002547 32 1 0.000000242 0.000000412 -0.000000111 33 1 0.000001226 -0.000000555 0.000000753 34 1 -0.000000137 0.000000908 -0.000000521 35 1 0.000001605 0.000001620 0.000000287 36 1 0.000000289 -0.000000323 0.000000433 37 1 -0.000001559 0.000000084 -0.000000849 38 1 -0.000001527 -0.000000123 -0.000000814 39 1 -0.000001518 -0.000000122 -0.000000583 40 1 0.000000060 -0.000000706 0.000000408 41 1 0.000000131 -0.000000508 0.000000104 42 1 0.000000639 -0.000000747 0.000000631 43 1 0.000000064 -0.000001228 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000000785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002820 RMS 0.000000244 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 57 66 67 68 79 80 93 106 134 136 DE= 8.50D-11 DEPred=-2.78D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00041 0.00202 0.00342 0.00378 0.00815 Eigenvalues --- 0.01079 0.01276 0.01541 0.01622 0.01774 Eigenvalues --- 0.01840 0.01885 0.01954 0.01980 0.02080 Eigenvalues --- 0.02121 0.02132 0.02170 0.02195 0.02208 Eigenvalues --- 0.02223 0.02228 0.02235 0.02330 0.02373 Eigenvalues --- 0.02408 0.02521 0.02563 0.02621 0.02695 Eigenvalues --- 0.03030 0.03613 0.03992 0.05237 0.05306 Eigenvalues --- 0.05634 0.05828 0.06443 0.06576 0.07056 Eigenvalues --- 0.07471 0.08395 0.09143 0.10350 0.11945 Eigenvalues --- 0.12978 0.13940 0.14961 0.15841 0.15884 Eigenvalues --- 0.15940 0.15955 0.16004 0.16013 0.16060 Eigenvalues --- 0.16502 0.17633 0.19444 0.19780 0.21258 Eigenvalues --- 0.21955 0.22181 0.22650 0.22890 0.23905 Eigenvalues --- 0.24034 0.24165 0.24312 0.24560 0.24979 Eigenvalues --- 0.25110 0.25736 0.26003 0.26769 0.27666 Eigenvalues --- 0.28920 0.29447 0.30638 0.31104 0.32457 Eigenvalues --- 0.32985 0.33727 0.34380 0.34994 0.35064 Eigenvalues --- 0.35158 0.35331 0.35356 0.35404 0.35458 Eigenvalues --- 0.35484 0.35554 0.35635 0.35681 0.36002 Eigenvalues --- 0.36045 0.36110 0.36661 0.40302 0.42546 Eigenvalues --- 0.42684 0.42786 0.44121 0.45996 0.46346 Eigenvalues --- 0.46634 0.47564 0.47891 0.48497 0.49023 Eigenvalues --- 0.50030 0.50858 0.51879 0.52527 0.53115 Eigenvalues --- 0.54722 0.56063 0.56439 0.59821 0.60560 Eigenvalues --- 0.64830 0.67504 1.23326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.13295605D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80883 0.19117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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-0.00001 -0.00001 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00000 -0.00002 -0.00002 -0.08939 D76 3.02498 -0.00000 -0.00000 -0.00002 -0.00002 3.02496 D77 1.25002 0.00000 -0.00000 -0.00002 -0.00002 1.25000 D78 -1.91882 0.00000 -0.00000 -0.00001 -0.00002 -1.91883 D79 -2.68620 -0.00000 -0.00000 -0.00002 -0.00002 -2.68622 D80 0.42815 -0.00000 -0.00000 -0.00002 -0.00002 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13874 0.00000 0.00001 0.00000 0.00002 3.13876 D86 -0.00287 0.00000 0.00001 0.00000 0.00002 -0.00285 D87 -0.00371 0.00000 0.00001 0.00000 0.00002 -0.00369 D88 3.13787 0.00000 0.00001 0.00001 0.00002 3.13789 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.515797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736395 5.274837 7.320917 2 9 0 -1.123065 7.876741 3.772097 3 9 0 3.835477 9.718901 3.966021 4 8 0 3.139527 5.676848 4.877753 5 1 0 3.375774 5.429610 3.957702 6 7 0 5.315259 7.409280 0.968793 7 7 0 4.492632 6.003547 2.517649 8 7 0 4.995977 7.113691 3.109389 9 7 0 2.017739 7.547268 8.472104 10 7 0 -0.450925 9.375539 15.436325 11 6 0 4.704440 6.230976 1.235758 12 6 0 5.476657 7.937761 2.169079 13 6 0 4.934622 7.259145 4.554453 14 6 0 3.531354 6.986406 5.059811 15 6 0 2.381307 8.044121 4.921547 16 6 0 1.045413 7.519546 4.568100 17 6 0 0.091958 8.346653 4.105564 18 6 0 0.284430 9.777034 4.191847 19 6 0 1.559789 10.217602 4.181909 20 6 0 2.589968 9.395356 4.385745 21 6 0 3.041189 7.614149 6.291957 22 6 0 2.292249 6.927075 7.364077 23 6 0 1.092797 5.481150 8.897048 24 6 0 1.334493 6.743306 9.357976 25 6 0 0.942934 7.293605 10.668792 26 6 0 0.244889 6.523221 11.605656 27 6 0 -0.115719 7.053212 12.831462 28 6 0 0.219804 8.374862 13.142187 29 6 0 0.916790 9.154788 12.215432 30 6 0 1.272263 8.614003 10.991750 31 6 0 -0.151400 8.928553 14.411438 32 1 0 4.408248 5.522831 0.475177 33 1 0 5.924538 8.893011 2.399437 34 1 0 0.838237 6.466209 4.697954 35 1 0 -0.579224 10.397425 4.425209 36 1 0 3.648555 8.419290 6.691392 37 1 0 0.584116 4.666016 9.389184 38 1 0 -0.023154 5.497384 11.381847 39 1 0 -0.656275 6.448300 13.550011 40 1 0 1.176657 10.179031 12.456521 41 1 0 1.812103 9.211762 10.268498 42 1 0 5.280224 8.255187 4.811199 43 1 0 5.595961 6.520763 5.014234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124690 4.313864 0.981547 0.000000 6 N 7.596946 7.037687 4.062939 4.797405 4.076061 7 N 5.585628 6.051326 4.041471 2.740021 1.910636 8 N 5.634113 6.201943 2.977868 2.939053 2.486126 9 N 2.562875 5.662444 5.322119 4.204311 5.168032 10 N 9.352004 11.779320 12.249857 11.749685 12.726852 11 C 6.837591 6.565163 4.513873 4.002517 3.133133 12 C 6.900881 6.791886 3.015780 4.232117 3.728767 13 C 4.671131 6.139143 2.757675 2.414653 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958653 16 C 3.618587 2.337415 3.603349 2.806552 3.189200 17 C 4.741174 1.344730 3.989546 4.124538 4.394821 18 C 5.671777 2.401738 3.558696 5.043171 5.339600 19 C 5.857943 3.584032 2.339673 4.857800 5.125714 20 C 5.130545 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046638 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056618 4.514658 5.441671 24 C 2.543135 6.206956 6.646974 4.946501 5.920775 25 C 3.989144 7.223074 7.692594 6.401176 7.377799 26 C 4.705533 8.066471 9.026002 7.372920 8.336044 27 C 6.079396 9.152324 10.065480 8.703591 9.673170 28 C 6.767377 9.478924 9.953972 9.170874 10.148370 29 C 6.299369 8.779767 8.768679 8.418916 9.386888 30 C 4.984021 7.642287 7.559877 7.035234 8.002684 31 C 8.196883 10.735269 11.208326 10.596930 11.574288 32 H 7.352853 6.856092 5.488266 4.584326 3.633548 33 H 7.406260 7.251600 2.738696 4.923620 4.573788 34 H 3.017614 2.587183 4.483211 2.439540 2.839296 35 H 6.323616 2.660106 4.490082 6.026421 6.367083 36 H 3.733664 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691404 8.094053 5.282511 6.154464 38 H 4.431330 8.048567 9.365079 7.234500 8.165490 39 H 6.775212 9.892721 11.078156 9.497963 10.455025 40 H 7.123121 9.274075 8.908964 9.031070 9.981134 41 H 4.918673 7.252635 6.638709 6.581626 7.521695 42 H 5.266867 6.498081 2.223528 3.351841 3.512730 43 H 4.665766 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697914 14.237319 13.665213 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602165 13 C 3.608930 2.433198 1.453661 4.892772 12.324706 14 C 4.483030 2.890096 2.442431 3.774830 11.368313 15 C 4.963401 3.794780 3.314531 3.603540 10.970632 16 C 5.585584 4.287880 4.230781 4.023361 11.126636 17 C 6.164484 5.232356 5.153830 4.838835 11.390324 18 C 6.426785 5.895007 5.519401 5.128042 11.275647 19 C 5.684570 5.397183 4.753099 5.074069 11.463591 20 C 4.800757 4.314426 3.553021 4.521195 11.461358 21 C 5.792187 4.352715 3.768341 2.409349 9.945693 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766046 24 C 9.309586 7.570413 7.251792 1.377661 6.860225 25 C 10.640516 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045160 9.752335 3.743102 4.826375 27 C 13.051636 11.345194 10.984161 4.878497 3.505834 28 C 13.232064 11.694486 11.182997 5.072195 2.591197 29 C 12.201647 10.805737 10.184590 4.220037 3.506212 30 C 10.874596 9.433750 8.845824 2.835891 4.827375 31 C 14.590998 13.099042 12.550917 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195396 33 H 2.149283 3.226969 2.128905 7.345161 14.520323 34 H 5.902520 4.280466 4.497730 4.099283 11.199944 35 H 7.457931 6.976293 6.602814 5.589720 11.059177 36 H 6.045342 4.895755 4.043623 2.567278 9.705358 37 H 10.040527 8.017698 8.055524 3.346329 7.734263 38 H 11.856883 9.961050 9.810080 4.102910 5.626888 39 H 13.959575 12.182859 11.891059 5.843220 3.488420 40 H 12.520680 11.278809 10.552365 4.848626 3.489104 41 H 10.099780 8.806449 8.111215 2.457612 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124131 43 H 4.151367 2.778090 2.083262 5.080772 12.382833 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143499 2.696361 1.568593 0.000000 16 C 5.114039 5.056296 3.897941 2.589579 1.478079 17 C 5.829825 5.736911 4.983531 3.819726 2.449179 18 C 6.391359 5.868026 5.300522 4.368464 2.816441 19 C 5.870419 4.958933 4.503416 3.885667 2.438437 20 C 4.940314 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687318 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025019 4.833169 4.740236 25 C 10.210790 9.654776 7.302048 6.185059 5.971852 26 C 11.291934 10.882155 8.500273 7.339174 7.180162 27 C 12.584528 12.072427 9.698311 8.585113 8.353670 28 C 12.902374 12.175166 9.860199 8.844150 8.506492 29 C 11.976987 11.099673 8.855904 7.920905 7.521911 30 C 10.613107 9.796620 7.529098 6.552898 6.196944 31 C 14.298763 13.510442 11.216715 10.236578 9.861787 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195157 5.484124 4.174891 2.766663 2.218302 35 H 7.446408 6.914749 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268470 9.315105 7.001846 5.728342 5.882285 38 H 11.217460 11.003565 8.619550 7.404043 7.348658 39 H 13.432249 13.013722 10.622414 9.482051 9.285685 40 H 12.407172 11.372984 9.224463 8.393377 7.923690 41 H 9.941886 8.980681 6.798026 5.919329 5.502478 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663989 2.647629 22 C 3.118190 4.180239 4.713454 4.635759 3.879627 23 C 4.785090 5.671958 6.422382 6.699597 6.157465 24 C 4.860969 5.630493 6.082353 6.238041 5.773444 25 C 6.105734 6.701421 6.967916 7.142123 6.826914 26 C 7.152670 7.720083 8.096506 8.395798 8.116382 27 C 8.357562 8.823685 9.067649 9.361381 9.172595 28 C 8.656105 9.037572 9.059737 9.245422 9.128765 29 C 7.821269 8.191666 8.072483 8.128992 8.010081 30 C 6.520167 6.991721 6.969013 7.002010 6.781310 31 C 10.015436 10.325157 10.264010 10.451463 10.404206 32 H 5.661055 6.307459 6.994123 6.625289 5.796130 33 H 5.513199 6.101505 5.983732 4.897222 3.913710 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397860 4.405511 3.727516 2.718330 37 H 5.621235 6.458015 7.295521 7.673836 7.171087 38 H 7.187358 7.815106 8.372939 8.753586 8.424252 39 H 9.204240 9.662359 9.977005 10.338274 10.159084 40 H 8.325699 8.618159 8.322409 8.283567 8.230979 41 H 5.995494 6.456708 6.291185 6.174297 5.936797 42 H 4.305100 5.236830 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478483 10.911178 33 H 5.010080 6.458024 8.786664 8.608775 9.785536 34 H 2.951544 3.071606 4.320594 4.694556 6.028802 35 H 4.933433 5.378256 6.852938 6.430170 7.136735 36 H 1.084755 2.125742 4.475431 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207073 7.351742 43 H 3.058583 4.074477 6.036185 6.089149 7.363557 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925682 13.247117 13.642957 12.775561 11.401230 33 H 11.073788 12.194126 12.174528 11.022696 9.774935 34 H 6.933373 8.210272 8.679314 7.984178 6.664328 35 H 8.200453 9.058901 8.984148 8.029308 7.051813 36 H 6.271364 7.330510 7.305550 6.206328 4.917088 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632435 9.740922 9.748206 8.641267 7.375074 43 H 8.490042 9.696177 9.919898 8.982760 7.668554 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461294 4.166536 0.000000 34 H 10.069473 5.609526 6.086296 0.000000 35 H 10.102742 8.014941 6.976097 4.187844 0.000000 36 H 8.619635 6.899851 4.881126 3.960582 5.188711 37 H 6.628215 9.737435 9.759311 5.031194 7.670949 38 H 4.579060 11.772570 11.295530 6.808454 8.527275 39 H 2.673688 14.051945 13.176457 8.977349 9.943015 40 H 2.673785 13.254281 11.195587 8.607842 8.223916 41 H 4.593419 10.782268 8.884585 6.286290 6.424039 42 H 11.050816 5.198768 2.576540 4.790043 6.250704 43 H 11.275506 4.796829 3.545798 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634707 2.242911 0.000000 39 H 8.334087 4.693355 2.450719 0.000000 40 H 6.514881 6.336639 4.950988 4.298105 0.000000 41 H 4.098323 4.790088 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882831 10.717914 8.887710 43 H 3.195255 6.906437 8.553844 10.580888 9.396851 41 42 43 41 H 0.000000 42 H 6.536437 0.000000 43 H 7.011872 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809918974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000031 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2714. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 2011. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000917 0.000000059 -0.000000459 2 9 0.000000656 0.000001954 -0.000000446 3 9 0.000001646 0.000000011 0.000000573 4 8 -0.000000388 0.000000009 -0.000000221 5 1 -0.000000410 0.000000153 -0.000000183 6 7 0.000000955 -0.000000137 0.000000627 7 7 -0.000000090 -0.000000029 0.000000040 8 7 0.000000420 -0.000000333 0.000000383 9 7 -0.000000367 -0.000000183 0.000000009 10 7 -0.000000811 -0.000000441 0.000000379 11 6 0.000000347 0.000000120 0.000000025 12 6 0.000000985 -0.000000352 0.000000499 13 6 0.000000404 -0.000000611 0.000000374 14 6 0.000000014 -0.000000395 0.000000127 15 6 0.000000455 0.000000333 -0.000000042 16 6 0.000000332 0.000000864 -0.000000187 17 6 0.000000777 0.000001448 -0.000000098 18 6 0.000001364 0.000001134 0.000000239 19 6 0.000001390 0.000001035 0.000000362 20 6 0.000000690 0.000000031 0.000000524 21 6 0.000000233 -0.000000197 0.000000071 22 6 -0.000000417 -0.000000155 -0.000000092 23 6 -0.000001182 0.000000016 -0.000000548 24 6 -0.000000700 -0.000000198 -0.000000367 25 6 -0.000000753 -0.000000298 -0.000000235 26 6 -0.000001211 -0.000000195 -0.000000513 27 6 -0.000001224 -0.000000471 -0.000000559 28 6 -0.000000650 -0.000000422 -0.000000256 29 6 -0.000000140 -0.000000472 -0.000000055 30 6 -0.000000234 -0.000000351 0.000000118 31 6 -0.000000593 -0.000000679 -0.000000413 32 1 0.000000194 0.000000368 -0.000000011 33 1 0.000001292 -0.000000647 0.000000885 34 1 -0.000000065 0.000000996 -0.000000391 35 1 0.000001513 0.000001528 -0.000000004 36 1 0.000000408 -0.000000549 0.000000425 37 1 -0.000001524 0.000000176 -0.000000827 38 1 -0.000001546 0.000000034 -0.000000743 39 1 -0.000001541 -0.000000187 -0.000000670 40 1 0.000000138 -0.000000687 0.000000356 41 1 0.000000093 -0.000000532 0.000000302 42 1 0.000000612 -0.000000801 0.000000641 43 1 -0.000000156 -0.000000949 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000079 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 67 79 80 137 DE= -8.37D-11 DEPred=-3.52D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00030 0.00205 0.00284 0.00438 0.00752 Eigenvalues --- 0.00989 0.01207 0.01538 0.01624 0.01652 Eigenvalues --- 0.01841 0.01870 0.01941 0.01958 0.02073 Eigenvalues --- 0.02121 0.02132 0.02170 0.02191 0.02207 Eigenvalues --- 0.02212 0.02227 0.02235 0.02331 0.02369 Eigenvalues --- 0.02403 0.02497 0.02558 0.02601 0.02679 Eigenvalues --- 0.03094 0.03507 0.03902 0.05264 0.05299 Eigenvalues --- 0.05630 0.05863 0.06440 0.06574 0.07059 Eigenvalues --- 0.07479 0.08536 0.09157 0.10225 0.11917 Eigenvalues --- 0.13025 0.13880 0.14987 0.15844 0.15885 Eigenvalues --- 0.15941 0.15947 0.16004 0.16015 0.16064 Eigenvalues --- 0.16493 0.17703 0.19481 0.19785 0.21239 Eigenvalues --- 0.21955 0.22183 0.22666 0.22891 0.23906 Eigenvalues --- 0.23984 0.24104 0.24354 0.24612 0.24981 Eigenvalues --- 0.25109 0.25849 0.26003 0.26865 0.27594 Eigenvalues --- 0.28815 0.29378 0.30547 0.31142 0.32472 Eigenvalues --- 0.32993 0.33884 0.34389 0.35006 0.35068 Eigenvalues --- 0.35189 0.35306 0.35387 0.35420 0.35473 Eigenvalues --- 0.35489 0.35554 0.35640 0.35711 0.35998 Eigenvalues --- 0.36041 0.36124 0.37140 0.40339 0.42661 Eigenvalues --- 0.42729 0.43111 0.44341 0.45993 0.46219 Eigenvalues --- 0.46618 0.47581 0.47766 0.48506 0.49002 Eigenvalues --- 0.50016 0.50852 0.51856 0.52715 0.53433 Eigenvalues --- 0.54777 0.56053 0.56434 0.59764 0.60810 Eigenvalues --- 0.64864 0.69177 1.25172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.16667630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64023 0.35977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 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1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03833 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00001 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00001 -0.00001 0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 0.00002 0.00002 -0.08937 D76 3.02496 0.00000 0.00001 0.00002 0.00002 3.02498 D77 1.25000 0.00000 0.00001 0.00002 0.00002 1.25002 D78 -1.91883 0.00000 0.00001 0.00002 0.00002 -1.91881 D79 -2.68622 0.00000 0.00001 0.00001 0.00002 -2.68620 D80 0.42814 0.00000 0.00001 0.00001 0.00002 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13876 -0.00000 -0.00001 0.00000 -0.00000 3.13875 D86 -0.00285 -0.00000 -0.00001 0.00000 -0.00000 -0.00285 D87 -0.00369 -0.00000 -0.00001 0.00000 -0.00000 -0.00369 D88 3.13789 -0.00000 -0.00001 0.00001 -0.00000 3.13789 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.092117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736440 5.274820 7.320933 2 9 0 -1.123068 7.876754 3.772147 3 9 0 3.835485 9.718893 3.966018 4 8 0 3.139530 5.676843 4.877750 5 1 0 3.375760 5.429611 3.957693 6 7 0 5.315249 7.409285 0.968780 7 7 0 4.492594 6.003562 2.517629 8 7 0 4.995968 7.113690 3.109374 9 7 0 2.017751 7.547263 8.472105 10 7 0 -0.450982 9.375559 15.436295 11 6 0 4.704403 6.230995 1.235739 12 6 0 5.476665 7.937754 2.169068 13 6 0 4.934627 7.259135 4.554440 14 6 0 3.531362 6.986399 5.059808 15 6 0 2.381317 8.044118 4.921557 16 6 0 1.045418 7.519549 4.568124 17 6 0 0.091961 8.346661 4.105599 18 6 0 0.284440 9.777041 4.191882 19 6 0 1.559801 10.217603 4.181930 20 6 0 2.589978 9.395352 4.385755 21 6 0 3.041209 7.614140 6.291961 22 6 0 2.292273 6.927065 7.364083 23 6 0 1.092835 5.481136 8.897061 24 6 0 1.334512 6.743299 9.357980 25 6 0 0.942939 7.293603 10.668790 26 6 0 0.244895 6.523219 11.605654 27 6 0 -0.115729 7.053215 12.831453 28 6 0 0.219777 8.374871 13.142171 29 6 0 0.916762 9.154798 12.215415 30 6 0 1.272251 8.614007 10.991741 31 6 0 -0.151443 8.928568 14.411414 32 1 0 4.408190 5.522862 0.475155 33 1 0 5.924570 8.892992 2.399431 34 1 0 0.838238 6.466213 4.697980 35 1 0 -0.579208 10.397435 4.425253 36 1 0 3.648580 8.419279 6.691394 37 1 0 0.584163 4.665999 9.389201 38 1 0 -0.023135 5.497377 11.381850 39 1 0 -0.656284 6.448302 13.550003 40 1 0 1.176615 10.179045 12.456498 41 1 0 1.812090 9.211766 10.268488 42 1 0 5.280235 8.255173 4.811189 43 1 0 5.595966 6.520747 5.014211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247927 0.000000 3 F 5.950734 5.293232 0.000000 4 O 2.845949 4.922572 4.201640 0.000000 5 H 3.744692 5.124684 4.313856 0.981546 0.000000 6 N 7.596951 7.037707 4.062933 4.797412 4.076068 7 N 5.585623 6.051308 4.041448 2.740018 1.910634 8 N 5.634110 6.201946 2.977858 2.939055 2.486129 9 N 2.562875 5.662413 5.322119 4.204313 5.168032 10 N 9.352004 11.779239 12.249855 11.749687 12.726852 11 C 6.837592 6.565159 4.513853 4.002519 3.133136 12 C 6.900885 6.791911 3.015784 4.232124 3.728775 13 C 4.671123 6.139145 2.757673 2.414653 2.476556 14 C 3.356178 4.910654 2.958951 1.378990 1.913755 15 C 3.720468 3.691866 2.415063 2.486121 2.958648 16 C 3.618601 2.337415 3.603349 2.806553 3.189194 17 C 4.741191 1.344730 3.989546 4.124539 4.394814 18 C 5.671795 2.401738 3.558696 5.043171 5.339592 19 C 5.857956 3.584032 2.339673 4.857799 5.125705 20 C 5.130555 4.058247 1.353567 3.790960 4.065439 21 C 2.869430 4.874386 3.235872 2.400579 3.214483 22 C 1.743768 5.046630 4.660757 2.909081 3.875540 23 C 1.714927 6.075686 7.056621 4.514656 5.441669 24 C 2.543135 6.206928 6.646975 4.946502 5.920774 25 C 3.989144 7.223028 7.692594 6.401177 7.377798 26 C 4.705533 8.066425 9.026002 7.372920 8.336042 27 C 6.079396 9.152267 10.065479 8.703591 9.673169 28 C 6.767377 9.478856 9.953970 9.170876 10.148370 29 C 6.299370 8.779697 8.768678 8.418919 9.386888 30 C 4.984022 7.642227 7.559876 7.035236 8.002684 31 C 8.196884 10.735194 11.208324 10.596932 11.574288 32 H 7.352853 6.856076 5.488241 4.584327 3.633549 33 H 7.406267 7.251641 2.738719 4.923629 4.573797 34 H 3.017626 2.587183 4.483211 2.439543 2.839293 35 H 6.323637 2.660106 4.490082 6.026422 6.367076 36 H 3.733661 5.620050 3.025162 3.327069 4.060254 37 H 2.444614 6.691404 8.094056 5.282509 6.154462 38 H 4.431330 8.048533 9.365080 7.234499 8.165488 39 H 6.775212 9.892665 11.078155 9.497964 10.455023 40 H 7.123122 9.273999 8.908961 9.031073 9.981135 41 H 4.918674 7.252576 6.638708 6.581629 7.521695 42 H 5.266859 6.498085 2.223532 3.351841 3.512732 43 H 4.665752 6.966125 3.798175 2.600937 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197098 6.630508 6.149524 0.000000 10 N 15.697919 14.237318 13.665222 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200336 14.602177 13 C 3.608930 2.433198 1.453662 4.892778 12.324723 14 C 4.483035 2.890089 2.442431 3.774831 11.368316 15 C 4.963408 3.794763 3.314529 3.603531 10.970614 16 C 5.585597 4.287863 4.230782 4.023340 11.126595 17 C 6.164499 5.232335 5.153830 4.838810 11.390263 18 C 6.426795 5.894983 5.519398 5.128019 11.275587 19 C 5.684574 5.397158 4.753094 5.074055 11.463552 20 C 4.800758 4.314403 3.553015 4.521188 11.461338 21 C 5.792191 4.352707 3.768341 2.409350 9.945695 22 C 7.090193 5.402073 5.044536 1.299122 8.870241 23 C 9.187175 7.247651 7.169170 2.303245 7.766047 24 C 9.309591 7.570409 7.251794 1.377661 6.860226 25 C 10.640520 8.983634 8.579288 2.458656 5.385783 26 C 11.816797 10.045157 9.752339 3.743102 4.826375 27 C 13.051641 11.345192 10.984167 4.878497 3.505835 28 C 13.232069 11.694484 11.183004 5.072195 2.591197 29 C 12.201652 10.805735 10.184597 4.220038 3.506213 30 C 10.874600 9.433748 8.845831 2.835891 4.827376 31 C 14.591003 13.099040 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588574 16.195386 33 H 2.149283 3.226969 2.128905 7.345174 14.520343 34 H 5.902538 4.280455 4.497734 4.099260 11.199901 35 H 7.457940 6.976269 6.602811 5.589695 11.059101 36 H 6.045344 4.895749 4.043622 2.567284 9.705369 37 H 10.040533 8.017694 8.055522 3.346329 7.734263 38 H 11.856887 9.961046 9.810083 4.102909 5.626888 39 H 13.959580 12.182857 11.891064 5.843220 3.488421 40 H 12.520685 11.278807 10.552374 4.848627 3.489104 41 H 10.099784 8.806446 8.111222 2.457613 5.643983 42 H 3.934573 3.309161 2.068808 4.954517 12.124149 43 H 4.151363 2.778098 2.083262 5.080786 12.382866 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611878 1.516224 0.000000 15 C 4.719047 4.143511 2.696361 1.568593 0.000000 16 C 5.114033 5.056314 3.897942 2.589579 1.478078 17 C 5.829817 5.736933 4.983531 3.819726 2.449178 18 C 6.391345 5.868044 5.300522 4.368464 2.816441 19 C 5.870401 4.958946 4.503415 3.885666 2.438437 20 C 4.940298 3.920618 3.176359 2.672753 1.468488 21 C 5.499517 4.799418 2.594232 1.467143 1.580615 22 C 6.622650 6.176571 3.871227 2.616972 2.687316 23 C 8.503033 8.397548 6.064569 4.789231 4.902417 24 C 8.808486 8.382399 6.025024 4.833169 4.740230 25 C 10.210788 9.654785 7.302057 6.185061 5.971841 26 C 11.291933 10.882163 8.500281 7.339175 7.180152 27 C 12.584526 12.072437 9.698322 8.585115 8.353657 28 C 12.902372 12.175176 9.860213 8.844152 8.506476 29 C 11.976984 11.099684 8.855920 7.920908 7.521894 30 C 10.613104 9.796630 7.529111 6.552901 6.196929 31 C 14.298761 13.510453 11.216731 10.236581 9.861770 32 H 1.080594 3.137306 4.464566 4.891811 5.498676 33 H 3.151065 1.079891 2.879850 4.054645 4.431292 34 H 5.195159 5.484144 4.174893 2.766664 2.218302 35 H 7.446393 6.914767 6.345707 5.379090 3.814332 36 H 5.972229 4.901550 2.750713 2.174616 2.208851 37 H 9.268470 9.315110 7.001843 5.728340 5.882286 38 H 11.217459 11.003572 8.619555 7.404042 7.348651 39 H 13.432248 13.013731 10.622423 9.482052 9.285673 40 H 12.407169 11.372996 9.224481 8.393381 7.923671 41 H 9.941883 8.980691 6.798040 5.919332 5.502462 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893031 3.180720 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663990 2.647631 22 C 3.118184 4.180233 4.713450 4.635758 3.879628 23 C 4.785088 5.671956 6.422383 6.699600 6.157468 24 C 4.860952 5.630471 6.082335 6.238031 5.773440 25 C 6.105708 6.701385 6.967884 7.142103 6.826904 26 C 7.152645 7.720049 8.096477 8.395780 8.116373 27 C 8.357532 8.823643 9.067610 9.361357 9.172583 28 C 8.656069 9.037520 9.059687 9.245390 9.128749 29 C 7.821231 8.191612 8.072428 8.128957 8.010063 30 C 6.520133 6.991674 6.968966 7.001980 6.781295 31 C 10.015397 10.325100 10.263953 10.451426 10.404188 32 H 5.661042 6.307440 6.994098 6.625262 5.796108 33 H 5.513230 6.101542 5.983769 4.897255 3.913739 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477678 4.397858 4.405510 3.727517 2.718332 37 H 5.621235 6.458017 7.295526 7.673842 7.171092 38 H 7.187339 7.815081 8.372919 8.753575 8.424246 39 H 9.204211 9.662318 9.976967 10.338251 10.159073 40 H 8.325658 8.618099 8.322347 8.283526 8.230958 41 H 5.995459 6.456659 6.291136 6.174265 5.936781 42 H 4.305102 5.236833 5.259048 4.253085 2.952708 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330665 7.342086 9.051067 9.478478 10.911172 33 H 5.010092 6.458036 8.786673 8.608787 9.785550 34 H 2.951541 3.071597 4.320587 4.694535 6.028773 35 H 4.933432 5.378252 6.852940 6.430150 7.136698 36 H 1.084755 2.125743 4.475431 3.908261 4.940376 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148380 6.474871 6.207077 7.351751 43 H 3.058584 4.074479 6.036183 6.089158 7.363574 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925676 13.247110 13.642949 12.775552 11.401222 33 H 11.073801 12.194141 12.174546 11.022714 9.774952 34 H 6.933344 8.210238 8.679275 7.984139 6.664293 35 H 8.200418 9.058853 8.984086 8.029241 7.051757 36 H 6.271369 7.330517 7.305559 6.206338 4.917097 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632443 9.740932 9.748221 8.641284 7.375087 43 H 8.490058 9.696198 9.919925 8.982790 7.668579 31 32 33 34 35 31 C 0.000000 32 H 15.053518 0.000000 33 H 13.461313 4.166536 0.000000 34 H 10.069432 5.609521 6.086325 0.000000 35 H 10.102672 8.014916 6.976133 4.187844 0.000000 36 H 8.619644 6.899845 4.881135 3.960579 5.188708 37 H 6.628214 9.737434 9.759319 5.031191 7.670956 38 H 4.579060 11.772565 11.295541 6.808430 8.527252 39 H 2.673688 14.051939 13.176471 8.977317 9.942970 40 H 2.673786 13.254271 11.195607 8.607800 8.223838 41 H 4.593419 10.782260 8.884603 6.286255 6.423980 42 H 11.050833 5.198768 2.576540 4.790046 6.250705 43 H 11.275537 4.796834 3.545786 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634710 2.242911 0.000000 39 H 8.334094 4.693355 2.450719 0.000000 40 H 6.514892 6.336638 4.950988 4.298105 0.000000 41 H 4.098333 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476193 8.882835 10.717924 8.887729 43 H 3.195258 6.906432 8.553853 10.580908 9.396885 41 42 43 41 H 0.000000 42 H 6.536453 0.000000 43 H 7.011899 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817638544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000030 -0.000016 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 0.000000302 -0.000000487 2 9 0.000000613 0.000001943 -0.000000554 3 9 0.000001136 -0.000000082 0.000000743 4 8 -0.000000493 0.000000122 -0.000000064 5 1 -0.000000340 0.000000065 -0.000000327 6 7 0.000000837 -0.000000073 0.000000511 7 7 0.000000428 -0.000000050 -0.000000054 8 7 0.000000337 -0.000000339 0.000000392 9 7 -0.000000048 -0.000000252 -0.000000141 10 7 -0.000000767 -0.000000438 0.000000498 11 6 0.000000326 -0.000000139 0.000000127 12 6 0.000000745 -0.000000185 0.000000688 13 6 0.000000328 -0.000000617 0.000000380 14 6 0.000000015 -0.000000175 0.000000216 15 6 0.000000427 0.000000355 0.000000087 16 6 0.000000466 0.000000872 -0.000000107 17 6 0.000000653 0.000001307 -0.000000175 18 6 0.000001083 0.000001177 0.000000054 19 6 0.000001582 0.000001061 0.000000405 20 6 0.000001452 0.000000015 0.000000499 21 6 0.000000257 -0.000000203 0.000000100 22 6 -0.000000345 -0.000000047 -0.000000302 23 6 -0.000001299 -0.000000108 -0.000000582 24 6 -0.000000787 -0.000000247 -0.000000235 25 6 -0.000000787 -0.000000303 -0.000000275 26 6 -0.000001278 -0.000000223 -0.000000387 27 6 -0.000001138 -0.000000180 -0.000000463 28 6 -0.000000671 -0.000000429 -0.000000104 29 6 -0.000000261 -0.000000627 0.000000195 30 6 -0.000000250 -0.000000228 0.000000144 31 6 -0.000000481 -0.000000835 -0.000000927 32 1 0.000000288 0.000000320 -0.000000044 33 1 0.000001205 -0.000000570 0.000000872 34 1 -0.000000066 0.000000977 -0.000000441 35 1 0.000001469 0.000001564 0.000000075 36 1 0.000000357 -0.000000661 0.000000380 37 1 -0.000001580 0.000000144 -0.000000792 38 1 -0.000001564 -0.000000006 -0.000000768 39 1 -0.000001501 -0.000000201 -0.000000719 40 1 0.000000172 -0.000000702 0.000000327 41 1 0.000000096 -0.000000505 0.000000274 42 1 0.000000568 -0.000000886 0.000000616 43 1 -0.000000156 -0.000000916 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000133 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 66 67 79 80 138 DE= -2.05D-11 DEPred=-2.09D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00033 0.00205 0.00245 0.00309 0.00746 Eigenvalues --- 0.00998 0.01251 0.01530 0.01612 0.01680 Eigenvalues --- 0.01842 0.01887 0.01954 0.01973 0.02071 Eigenvalues --- 0.02121 0.02132 0.02170 0.02197 0.02208 Eigenvalues --- 0.02218 0.02224 0.02235 0.02326 0.02359 Eigenvalues --- 0.02419 0.02528 0.02553 0.02618 0.02674 Eigenvalues --- 0.02928 0.03560 0.04042 0.05265 0.05300 Eigenvalues --- 0.05637 0.05882 0.06460 0.06570 0.07014 Eigenvalues --- 0.07488 0.08640 0.09196 0.10293 0.11906 Eigenvalues --- 0.12737 0.13932 0.14936 0.15843 0.15881 Eigenvalues --- 0.15942 0.15962 0.16003 0.16017 0.16062 Eigenvalues --- 0.16492 0.17657 0.19472 0.19741 0.21218 Eigenvalues --- 0.21915 0.22231 0.22702 0.22868 0.23898 Eigenvalues --- 0.24002 0.24069 0.24312 0.24639 0.24983 Eigenvalues --- 0.25082 0.25755 0.25984 0.26492 0.27675 Eigenvalues --- 0.28728 0.29334 0.30521 0.31068 0.32481 Eigenvalues --- 0.32982 0.33954 0.34392 0.34995 0.35071 Eigenvalues --- 0.35253 0.35313 0.35387 0.35432 0.35470 Eigenvalues --- 0.35483 0.35554 0.35632 0.35695 0.35963 Eigenvalues --- 0.36040 0.36112 0.37000 0.40512 0.42665 Eigenvalues --- 0.42711 0.42841 0.44965 0.46000 0.46217 Eigenvalues --- 0.46613 0.47658 0.47889 0.48498 0.49000 Eigenvalues --- 0.49935 0.50848 0.51850 0.52864 0.53484 Eigenvalues --- 0.54765 0.56034 0.56435 0.59743 0.60648 Eigenvalues --- 0.64832 0.68747 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.78261683D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.13320 0.53088 0.33593 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 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1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 0.00000 -0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00001 -0.00000 -0.00002 -0.08939 D76 3.02498 -0.00000 -0.00001 -0.00000 -0.00002 3.02497 D77 1.25002 -0.00000 -0.00001 -0.00000 -0.00001 1.25000 D78 -1.91881 -0.00000 -0.00001 -0.00000 -0.00001 -1.91883 D79 -2.68620 -0.00000 -0.00001 -0.00000 -0.00001 -2.68621 D80 0.42816 -0.00000 -0.00001 -0.00000 -0.00001 0.42815 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D85 3.13875 0.00000 -0.00000 0.00000 -0.00000 3.13875 D86 -0.00285 -0.00000 -0.00000 0.00000 -0.00000 -0.00286 D87 -0.00369 -0.00000 -0.00000 0.00000 -0.00000 -0.00369 D88 3.13789 -0.00000 -0.00001 0.00000 -0.00000 3.13788 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.377363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736410 5.274832 7.320923 2 9 0 -1.123067 7.876739 3.772112 3 9 0 3.835477 9.718897 3.966018 4 8 0 3.139530 5.676846 4.877754 5 1 0 3.375768 5.429611 3.957699 6 7 0 5.315263 7.409282 0.968791 7 7 0 4.492614 6.003558 2.517642 8 7 0 4.995974 7.113693 3.109385 9 7 0 2.017741 7.547268 8.472104 10 7 0 -0.450937 9.375543 15.436319 11 6 0 4.704427 6.230987 1.235752 12 6 0 5.476667 7.937758 2.169078 13 6 0 4.934623 7.259144 4.554449 14 6 0 3.531356 6.986404 5.059811 15 6 0 2.381309 8.044119 4.921549 16 6 0 1.045414 7.519544 4.568109 17 6 0 0.091957 8.346651 4.105573 18 6 0 0.284431 9.777032 4.191852 19 6 0 1.559790 10.217600 4.181910 20 6 0 2.589968 9.395353 4.385745 21 6 0 3.041194 7.614147 6.291958 22 6 0 2.292255 6.927073 7.364079 23 6 0 1.092809 5.481147 8.897053 24 6 0 1.334497 6.743305 9.357977 25 6 0 0.942934 7.293606 10.668791 26 6 0 0.244886 6.523223 11.605653 27 6 0 -0.115726 7.053214 12.831458 28 6 0 0.219797 8.374864 13.142183 29 6 0 0.916787 9.154790 12.215430 30 6 0 1.272263 8.614004 10.991750 31 6 0 -0.151409 8.928556 14.411433 32 1 0 4.408226 5.522847 0.475169 33 1 0 5.924561 8.893001 2.399439 34 1 0 0.838236 6.466208 4.697967 35 1 0 -0.579223 10.397424 4.425211 36 1 0 3.648561 8.419288 6.691392 37 1 0 0.584132 4.666012 9.389191 38 1 0 -0.023157 5.497386 11.381844 39 1 0 -0.656284 6.448303 13.550006 40 1 0 1.176653 10.179032 12.456519 41 1 0 1.812105 9.211762 10.268499 42 1 0 5.280226 8.255184 4.811197 43 1 0 5.595962 6.520761 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950730 5.293233 0.000000 4 O 2.845951 4.922571 4.201640 0.000000 5 H 3.744693 5.124684 4.313858 0.981547 0.000000 6 N 7.596950 7.037700 4.062937 4.797410 4.076066 7 N 5.585626 6.051312 4.041456 2.740019 1.910635 8 N 5.634112 6.201944 2.977862 2.939055 2.486129 9 N 2.562875 5.662433 5.322119 4.204312 5.168032 10 N 9.352003 11.779299 12.249859 11.749685 12.726852 11 C 6.837592 6.565159 4.513862 4.002518 3.133135 12 C 6.900885 6.791902 3.015784 4.232122 3.728773 13 C 4.671128 6.139144 2.757673 2.414653 2.476556 14 C 3.356179 4.910654 2.958951 1.378990 1.913755 15 C 3.720463 3.691866 2.415063 2.486121 2.958649 16 C 3.618590 2.337415 3.603349 2.806552 3.189195 17 C 4.741179 1.344730 3.989546 4.124539 4.394815 18 C 5.671784 2.401738 3.558695 5.043171 5.339593 19 C 5.857948 3.584032 2.339673 4.857800 5.125708 20 C 5.130548 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874387 3.235870 2.400579 3.214483 22 C 1.743768 5.046634 4.660755 2.909081 3.875540 23 C 1.714927 6.075688 7.056618 4.514657 5.441670 24 C 2.543135 6.206946 6.646974 4.946501 5.920775 25 C 3.989144 7.223059 7.692595 6.401176 7.377798 26 C 4.705533 8.066453 9.026002 7.372920 8.336043 27 C 6.079395 9.152304 10.065480 8.703590 9.673169 28 C 6.767377 9.478905 9.953973 9.170874 10.148370 29 C 6.299369 8.779751 8.768681 8.418917 9.386887 30 C 4.984021 7.642272 7.559878 7.035235 8.002684 31 C 8.196883 10.735249 11.208327 10.596930 11.574288 32 H 7.352853 6.856081 5.488251 4.584327 3.633549 33 H 7.406266 7.251627 2.738713 4.923627 4.573794 34 H 3.017614 2.587183 4.483212 2.439542 2.839295 35 H 6.323626 2.660104 4.490082 6.026422 6.367077 36 H 3.733663 5.620053 3.025159 3.327069 4.060254 37 H 2.444614 6.691403 8.094054 5.282510 6.154463 38 H 4.431329 8.048548 9.365078 7.234499 8.165488 39 H 6.775211 9.892700 11.078155 9.497963 10.455023 40 H 7.123121 9.274060 8.908966 9.031071 9.981134 41 H 4.918674 7.252624 6.638711 6.581627 7.521695 42 H 5.266864 6.498083 2.223529 3.351841 3.512731 43 H 4.665761 6.966124 3.798174 2.600938 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630509 6.149521 0.000000 10 N 15.697917 14.237317 13.665215 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200333 14.602171 13 C 3.608930 2.433198 1.453661 4.892774 12.324711 14 C 4.483034 2.890091 2.442431 3.774830 11.368314 15 C 4.963406 3.794769 3.314529 3.603537 10.970628 16 C 5.585594 4.287869 4.230782 4.023353 11.126625 17 C 6.164494 5.232341 5.153829 4.838827 11.390310 18 C 6.426790 5.894989 5.519397 5.128037 11.275638 19 C 5.684572 5.397166 4.753095 5.074067 11.463587 20 C 4.800758 4.314411 3.553017 4.521193 11.461356 21 C 5.792190 4.352709 3.768340 2.409350 9.945694 22 C 7.090191 5.402075 5.044536 1.299122 8.870241 23 C 9.187174 7.247653 7.169170 2.303245 7.766046 24 C 9.309590 7.570410 7.251793 1.377661 6.860226 25 C 10.640519 8.983634 8.579285 2.458656 5.385783 26 C 11.816796 10.045158 9.752337 3.743103 4.826375 27 C 13.051639 11.345192 10.984163 4.878497 3.505835 28 C 13.232067 11.694483 11.182999 5.072195 2.591197 29 C 12.201651 10.805734 10.184591 4.220038 3.506213 30 C 10.874599 9.433748 8.845826 2.835891 4.827376 31 C 14.591001 13.099039 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195392 33 H 2.149284 3.226969 2.128905 7.345169 14.520333 34 H 5.902534 4.280460 4.497734 4.099272 11.199929 35 H 7.457935 6.976274 6.602810 5.589718 11.059168 36 H 6.045343 4.895750 4.043622 2.567280 9.705362 37 H 10.040531 8.017696 8.055523 3.346329 7.734262 38 H 11.856886 9.961048 9.810081 4.102910 5.626888 39 H 13.959578 12.182857 11.891061 5.843220 3.488420 40 H 12.520683 11.278806 10.552367 4.848627 3.489105 41 H 10.099783 8.806446 8.111216 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124135 43 H 4.151364 2.778096 2.083262 5.080777 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611876 1.516224 0.000000 15 C 4.719050 4.143507 2.696361 1.568594 0.000000 16 C 5.114036 5.056309 3.897941 2.589579 1.478078 17 C 5.829819 5.736925 4.983531 3.819726 2.449178 18 C 6.391348 5.868037 5.300521 4.368464 2.816441 19 C 5.870407 4.958941 4.503416 3.885667 2.438438 20 C 4.940304 3.920615 3.176359 2.672753 1.468488 21 C 5.499518 4.799416 2.594231 1.467143 1.580615 22 C 6.622651 6.176569 3.871227 2.616972 2.687317 23 C 8.503034 8.397547 6.064570 4.789232 4.902416 24 C 8.808487 8.382396 6.025020 4.833169 4.740234 25 C 10.210789 9.654781 7.302051 6.185060 5.971849 26 C 11.291934 10.882160 8.500276 7.339174 7.180158 27 C 12.584528 12.072432 9.698314 8.585113 8.353666 28 C 12.902373 12.175171 9.860202 8.844150 8.506489 29 C 11.976985 11.099679 8.855908 7.920906 7.521908 30 C 10.613106 9.796625 7.529101 6.552899 6.196941 31 C 14.298762 13.510447 11.216719 10.236579 9.861784 32 H 1.080594 3.137306 4.464566 4.891813 5.498682 33 H 3.151066 1.079891 2.879850 4.054642 4.431284 34 H 5.195161 5.484139 4.174893 2.766664 2.218302 35 H 7.446395 6.914759 6.345707 5.379092 3.814333 36 H 5.972230 4.901548 2.750712 2.174616 2.208851 37 H 9.268471 9.315109 7.001845 5.728341 5.882285 38 H 11.217460 11.003569 8.619553 7.404042 7.348654 39 H 13.432249 13.013727 10.622417 9.482051 9.285680 40 H 12.407170 11.372989 9.224467 8.393378 7.923687 41 H 9.941884 8.980686 6.798029 5.919331 5.502477 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893030 3.180722 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743640 4.085127 3.663991 2.647630 22 C 3.118186 4.180236 4.713454 4.635761 3.879628 23 C 4.785088 5.671957 6.422384 6.699600 6.157466 24 C 4.860962 5.630486 6.082350 6.238041 5.773444 25 C 6.105725 6.701410 6.967910 7.142121 6.826912 26 C 7.152659 7.720070 8.096498 8.395794 8.116380 27 C 8.357550 8.823671 9.067640 9.361377 9.172593 28 C 8.656094 9.037559 9.059729 9.245418 9.128763 29 C 7.821259 8.191655 8.072475 8.128989 8.010080 30 C 6.520158 6.991711 6.969007 7.002008 6.781309 31 C 10.015425 10.325143 10.264000 10.451458 10.404205 32 H 5.661047 6.307446 6.994105 6.625271 5.796116 33 H 5.513220 6.101530 5.983755 4.897244 3.913730 34 H 1.081342 2.108063 3.394762 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405513 3.727519 2.718332 37 H 5.621233 6.458015 7.295525 7.673840 7.171089 38 H 7.187346 7.815093 8.372930 8.753582 8.424249 39 H 9.204228 9.662344 9.976995 10.338269 10.159081 40 H 8.325690 8.618149 8.322403 8.283565 8.230979 41 H 5.995487 6.456700 6.291181 6.174297 5.936798 42 H 4.305101 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330667 7.342088 9.051069 9.478480 10.911176 33 H 5.010088 6.458032 8.786670 8.608782 9.785544 34 H 2.951541 3.071599 4.320587 4.694545 6.028788 35 H 4.933436 5.378258 6.852943 6.430170 7.136732 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039274 2.674030 2.143599 42 H 2.759863 4.148380 6.474871 6.207073 7.351744 43 H 3.058583 4.074478 6.036184 6.089152 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247114 13.642953 12.775557 11.401227 33 H 11.073796 12.194134 12.174537 11.022705 9.774944 34 H 6.933358 8.210256 8.679299 7.984165 6.664316 35 H 8.200447 9.058894 8.984141 8.029302 7.051809 36 H 6.271366 7.330513 7.305553 6.206331 4.917091 37 H 2.911533 4.247086 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632437 9.740924 9.748210 8.641270 7.375076 43 H 8.490048 9.696184 9.919905 8.982767 7.668560 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069458 5.609525 6.086317 0.000000 35 H 10.102734 8.014921 6.976120 4.187844 0.000000 36 H 8.619638 6.899847 4.881131 3.960580 5.188714 37 H 6.628214 9.737435 9.759317 5.031189 7.670957 38 H 4.579060 11.772567 11.295537 6.808438 8.527269 39 H 2.673688 14.051942 13.176465 8.977333 9.943006 40 H 2.673785 13.254277 11.195597 8.607829 8.223911 41 H 4.593419 10.782265 8.884594 6.286280 6.424037 42 H 11.050820 5.198768 2.576540 4.790045 6.250705 43 H 11.275514 4.796832 3.545790 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242910 0.000000 39 H 8.334090 4.693354 2.450718 0.000000 40 H 6.514885 6.336638 4.950989 4.298106 0.000000 41 H 4.098326 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476195 8.882833 10.717917 8.887714 43 H 3.195256 6.906435 8.553849 10.580895 9.396859 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011878 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812435034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000016 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3400 2654. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000093 -0.000000501 2 9 0.000000625 0.000001910 -0.000000478 3 9 0.000001316 -0.000000091 0.000000659 4 8 -0.000000473 0.000000010 -0.000000175 5 1 -0.000000362 0.000000102 -0.000000246 6 7 0.000000862 -0.000000089 0.000000474 7 7 0.000000161 -0.000000053 0.000000012 8 7 0.000000432 -0.000000353 0.000000380 9 7 -0.000000266 -0.000000261 -0.000000032 10 7 -0.000000680 -0.000000641 -0.000000098 11 6 0.000000337 0.000000044 0.000000144 12 6 0.000000889 -0.000000362 0.000000644 13 6 0.000000264 -0.000000642 0.000000378 14 6 0.000000067 -0.000000153 0.000000063 15 6 0.000000554 0.000000264 0.000000179 16 6 0.000000327 0.000000892 -0.000000209 17 6 0.000000711 0.000001386 -0.000000230 18 6 0.000001324 0.000001325 0.000000097 19 6 0.000001462 0.000000639 0.000000434 20 6 0.000001108 0.000000456 0.000000429 21 6 0.000000134 -0.000000197 0.000000160 22 6 -0.000000333 -0.000000099 -0.000000127 23 6 -0.000001155 0.000000031 -0.000000571 24 6 -0.000000731 -0.000000166 -0.000000307 25 6 -0.000000724 -0.000000265 -0.000000268 26 6 -0.000001166 -0.000000168 -0.000000504 27 6 -0.000001151 -0.000000226 -0.000000459 28 6 -0.000000712 -0.000000451 -0.000000138 29 6 -0.000000264 -0.000000551 0.000000128 30 6 -0.000000264 -0.000000436 0.000000052 31 6 -0.000000656 -0.000000547 -0.000000143 32 1 0.000000228 0.000000367 -0.000000050 33 1 0.000001246 -0.000000591 0.000000865 34 1 -0.000000084 0.000000913 -0.000000440 35 1 0.000001511 0.000001555 0.000000146 36 1 0.000000377 -0.000000563 0.000000401 37 1 -0.000001553 0.000000137 -0.000000820 38 1 -0.000001540 -0.000000022 -0.000000756 39 1 -0.000001514 -0.000000190 -0.000000682 40 1 0.000000119 -0.000000684 0.000000336 41 1 0.000000093 -0.000000507 0.000000258 42 1 0.000000597 -0.000000835 0.000000635 43 1 -0.000000115 -0.000000979 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000650 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 0.000000021 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 66 67 79 80 139 DE= -2.27D-12 DEPred=-4.38D-11 R= 5.19D-02 Trust test= 5.19D-02 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00033 0.00204 0.00282 0.00336 0.00766 Eigenvalues --- 0.01020 0.01319 0.01545 0.01624 0.01772 Eigenvalues --- 0.01841 0.01896 0.01957 0.01984 0.02074 Eigenvalues --- 0.02122 0.02134 0.02171 0.02196 0.02209 Eigenvalues --- 0.02219 0.02229 0.02235 0.02338 0.02380 Eigenvalues --- 0.02426 0.02526 0.02567 0.02644 0.02699 Eigenvalues --- 0.03056 0.03616 0.04080 0.05279 0.05354 Eigenvalues --- 0.05638 0.05880 0.06463 0.06567 0.07017 Eigenvalues --- 0.07484 0.08567 0.09219 0.10334 0.11984 Eigenvalues --- 0.12890 0.14064 0.15001 0.15844 0.15898 Eigenvalues --- 0.15942 0.15989 0.16005 0.16016 0.16065 Eigenvalues --- 0.16507 0.17725 0.19421 0.19791 0.21235 Eigenvalues --- 0.21932 0.22209 0.22718 0.22864 0.23899 Eigenvalues --- 0.24038 0.24182 0.24335 0.24781 0.24987 Eigenvalues --- 0.25101 0.25871 0.25993 0.26708 0.27759 Eigenvalues --- 0.28958 0.29432 0.30548 0.31135 0.32443 Eigenvalues --- 0.32971 0.33930 0.34410 0.34994 0.35075 Eigenvalues --- 0.35239 0.35340 0.35388 0.35426 0.35481 Eigenvalues --- 0.35491 0.35555 0.35635 0.35722 0.35983 Eigenvalues --- 0.36042 0.36118 0.37225 0.40625 0.42686 Eigenvalues --- 0.42758 0.43071 0.44994 0.46015 0.46278 Eigenvalues --- 0.46626 0.47585 0.47915 0.48545 0.49315 Eigenvalues --- 0.49970 0.50869 0.51890 0.52797 0.53581 Eigenvalues --- 0.54752 0.56062 0.56436 0.59903 0.60796 Eigenvalues --- 0.64861 0.69291 1.35616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.15582336D-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: 0.63473 0.36527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 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-0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85011 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00003 -0.00002 -0.08941 D76 3.02497 0.00000 0.00001 -0.00003 -0.00002 3.02495 D77 1.25000 0.00000 0.00001 -0.00003 -0.00002 1.24998 D78 -1.91883 0.00000 0.00001 -0.00003 -0.00002 -1.91885 D79 -2.68621 0.00000 0.00001 -0.00003 -0.00002 -2.68623 D80 0.42815 0.00000 0.00001 -0.00003 -0.00002 0.42812 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13556 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 0.00000 0.00002 0.00002 3.13877 D86 -0.00286 0.00000 0.00000 0.00002 0.00002 -0.00284 D87 -0.00369 0.00000 0.00000 0.00002 0.00002 -0.00368 D88 3.13788 0.00000 0.00000 0.00001 0.00002 3.13790 D89 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.322503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736361 5.274849 7.320905 2 9 0 -1.123063 7.876734 3.772057 3 9 0 3.835474 9.718906 3.966024 4 8 0 3.139522 5.676852 4.877755 5 1 0 3.375778 5.429610 3.957708 6 7 0 5.315273 7.409275 0.968806 7 7 0 4.492652 6.003540 2.517662 8 7 0 4.995984 7.113691 3.109401 9 7 0 2.017727 7.547272 8.472102 10 7 0 -0.450878 9.375521 15.436350 11 6 0 4.704464 6.230967 1.235772 12 6 0 5.476660 7.937762 2.169091 13 6 0 4.934618 7.259150 4.554464 14 6 0 3.531346 6.986411 5.059812 15 6 0 2.381298 8.044124 4.921539 16 6 0 1.045408 7.519545 4.568082 17 6 0 0.091955 8.346650 4.105534 18 6 0 0.284424 9.777031 4.191816 19 6 0 1.559782 10.217602 4.181889 20 6 0 2.589961 9.395358 4.385737 21 6 0 3.041172 7.614156 6.291954 22 6 0 2.292229 6.927083 7.364072 23 6 0 1.092768 5.481161 8.897039 24 6 0 1.334476 6.743312 9.357972 25 6 0 0.942929 7.293607 10.668794 26 6 0 0.244893 6.523220 11.605662 27 6 0 -0.115702 7.053206 12.831474 28 6 0 0.219825 8.374855 13.142200 29 6 0 0.916801 9.154784 12.215441 30 6 0 1.272262 8.614004 10.991754 31 6 0 -0.151365 8.928541 14.411457 32 1 0 4.408283 5.522816 0.475192 33 1 0 5.924532 8.893017 2.399447 34 1 0 0.838233 6.466209 4.697936 35 1 0 -0.579233 10.397421 4.425166 36 1 0 3.648535 8.419298 6.691391 37 1 0 0.584082 4.666029 9.389173 38 1 0 -0.023150 5.497383 11.381852 39 1 0 -0.656250 6.448291 13.550026 40 1 0 1.176670 10.179026 12.456531 41 1 0 1.812094 9.211765 10.268498 42 1 0 5.280216 8.255192 4.811210 43 1 0 5.595954 6.520770 5.014252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247898 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845953 4.922568 4.201643 0.000000 5 H 3.744695 5.124691 4.313867 0.981547 0.000000 6 N 7.596944 7.037678 4.062944 4.797402 4.076058 7 N 5.585631 6.051332 4.041482 2.740023 1.910637 8 N 5.634115 6.201942 2.977874 2.939053 2.486125 9 N 2.562875 5.662467 5.322118 4.204311 5.168032 10 N 9.352003 11.779385 12.249861 11.749683 12.726851 11 C 6.837591 6.565163 4.513884 4.002516 3.133132 12 C 6.900880 6.791876 3.015781 4.232114 3.728765 13 C 4.671135 6.139142 2.757676 2.414653 2.476553 14 C 3.356182 4.910653 2.958952 1.378990 1.913757 15 C 3.720455 3.691866 2.415063 2.486121 2.958656 16 C 3.618579 2.337415 3.603349 2.806551 3.189202 17 C 4.741164 1.344730 3.989546 4.124537 4.394823 18 C 5.671769 2.401738 3.558696 5.043170 5.339602 19 C 5.857936 3.584032 2.339673 4.857800 5.125716 20 C 5.130540 4.058247 1.353567 3.790961 4.065449 21 C 2.869430 4.874391 3.235867 2.400578 3.214484 22 C 1.743768 5.046645 4.660752 2.909081 3.875541 23 C 1.714927 6.075699 7.056616 4.514658 5.441671 24 C 2.543135 6.206979 6.646973 4.946501 5.920776 25 C 3.989144 7.223111 7.692595 6.401175 7.377799 26 C 4.705533 8.066515 9.026004 7.372919 8.336044 27 C 6.079396 9.152377 10.065483 8.703589 9.673170 28 C 6.767377 9.478979 9.953974 9.170872 10.148370 29 C 6.299369 8.779817 8.768681 8.418915 9.386887 30 C 4.984021 7.642327 7.559877 7.035232 8.002684 31 C 8.196883 10.735331 11.208329 10.596928 11.574288 32 H 7.352853 6.856095 5.488278 4.584326 3.633548 33 H 7.406258 7.251585 2.738689 4.923617 4.573785 34 H 3.017605 2.587183 4.483212 2.439539 2.839298 35 H 6.323608 2.660106 4.490082 6.026421 6.367086 36 H 3.733666 5.620057 3.025153 3.327068 4.060254 37 H 2.444614 6.691409 8.094051 5.282512 6.154465 38 H 4.431330 8.048608 9.365081 7.234499 8.165490 39 H 6.775212 9.892777 11.078159 9.497962 10.455025 40 H 7.123121 9.274126 8.908965 9.031068 9.981134 41 H 4.918673 7.252669 6.638707 6.581624 7.521694 42 H 5.266871 6.498081 2.223528 3.351841 3.512729 43 H 4.665772 6.966123 3.798176 2.600940 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630514 6.149518 0.000000 10 N 15.697912 14.237319 13.665206 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200324 14.602159 13 C 3.608930 2.433197 1.453661 4.892766 12.324693 14 C 4.483028 2.890098 2.442431 3.774829 11.368311 15 C 4.963400 3.794789 3.314533 3.603546 10.970647 16 C 5.585579 4.287888 4.230782 4.023375 11.126669 17 C 6.164478 5.232364 5.153830 4.838855 11.390375 18 C 6.426780 5.895015 5.519402 5.128062 11.275701 19 C 5.684568 5.397193 4.753102 5.074082 11.463627 20 C 4.800757 4.314437 3.553025 4.521201 11.461377 21 C 5.792185 4.352718 3.768341 2.409349 9.945693 22 C 7.090186 5.402081 5.044536 1.299122 8.870240 23 C 9.187168 7.247658 7.169170 2.303245 7.766046 24 C 9.309584 7.570415 7.251790 1.377661 6.860225 25 C 10.640514 8.983638 8.579280 2.458656 5.385783 26 C 11.816791 10.045161 9.752331 3.743102 4.826375 27 C 13.051634 11.345194 10.984156 4.878497 3.505834 28 C 13.232062 11.694486 11.182991 5.072194 2.591196 29 C 12.201645 10.805737 10.184584 4.220037 3.506213 30 C 10.874594 9.433751 8.845820 2.835891 4.827376 31 C 14.590996 13.099041 12.550911 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195402 33 H 2.149284 3.226969 2.128905 7.345154 14.520313 34 H 5.902514 4.280472 4.497729 4.099297 11.199975 35 H 7.457925 6.976301 6.602815 5.589744 11.059246 36 H 6.045341 4.895757 4.043623 2.567274 9.705352 37 H 10.040525 8.017700 8.055524 3.346330 7.734262 38 H 11.856881 9.961050 9.810077 4.102910 5.626887 39 H 13.959573 12.182859 11.891054 5.843220 3.488419 40 H 12.520678 11.278809 10.552359 4.848626 3.489105 41 H 10.099777 8.806450 8.111211 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954506 12.124116 43 H 4.151368 2.778086 2.083262 5.080762 12.382807 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611868 1.516224 0.000000 15 C 4.719060 4.143495 2.696362 1.568594 0.000000 16 C 5.114041 5.056289 3.897941 2.589579 1.478079 17 C 5.829828 5.736902 4.983530 3.819726 2.449179 18 C 6.391363 5.868019 5.300523 4.368465 2.816442 19 C 5.870425 4.958927 4.503417 3.885667 2.438438 20 C 4.940322 3.920604 3.176361 2.672754 1.468488 21 C 5.499521 4.799409 2.594232 1.467143 1.580615 22 C 6.622652 6.176561 3.871226 2.616972 2.687319 23 C 8.503034 8.397541 6.064571 4.789233 4.902417 24 C 8.808488 8.382387 6.025015 4.833168 4.740241 25 C 10.210791 9.654771 7.302041 6.185058 5.971861 26 C 11.291936 10.882150 8.500265 7.339173 7.180172 27 C 12.584530 12.072422 9.698301 8.585112 8.353681 28 C 12.902375 12.175159 9.860187 8.844148 8.506505 29 C 11.976988 11.099667 8.855894 7.920903 7.521923 30 C 10.613108 9.796614 7.529089 6.552896 6.196953 31 C 14.298765 13.510435 11.216702 10.236576 9.861801 32 H 1.080594 3.137306 4.464565 4.891817 5.498697 33 H 3.151066 1.079891 2.879852 4.054630 4.431260 34 H 5.195158 5.484117 4.174891 2.766663 2.218303 35 H 7.446411 6.914741 6.345709 5.379092 3.814333 36 H 5.972233 4.901543 2.750711 2.174615 2.208851 37 H 9.268470 9.315103 7.001847 5.728342 5.882284 38 H 11.217461 11.003560 8.619543 7.404042 7.348667 39 H 13.432251 13.013716 10.622403 9.482050 9.285697 40 H 12.407173 11.372977 9.224452 8.393375 7.923701 41 H 9.941887 8.980675 6.798018 5.919328 5.502486 42 H 4.148824 2.668360 1.085107 2.174892 2.908685 43 H 3.893027 3.180730 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638894 3.743643 4.085128 3.663990 2.647629 22 C 3.118194 4.180244 4.713459 4.635762 3.879628 23 C 4.785094 5.671964 6.422386 6.699599 6.157465 24 C 4.860982 5.630511 6.082371 6.238052 5.773449 25 C 6.105754 6.701450 6.967946 7.142142 6.826923 26 C 7.152693 7.720117 8.096540 8.395820 8.116393 27 C 8.357589 8.823726 9.067691 9.361408 9.172609 28 C 8.656133 9.037615 9.059782 9.245452 9.128780 29 C 7.821294 8.191705 8.072524 8.129020 8.010094 30 C 6.520188 6.991754 6.969047 7.002032 6.781320 31 C 10.015467 10.325205 10.264060 10.451496 10.404223 32 H 5.661061 6.307465 6.994130 6.625298 5.796140 33 H 5.513188 6.101491 5.983718 4.897209 3.913701 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397862 4.405515 3.727518 2.718330 37 H 5.621236 6.458018 7.295524 7.673837 7.171087 38 H 7.187379 7.815137 8.372969 8.753606 8.424262 39 H 9.204268 9.662402 9.977048 10.338303 10.159099 40 H 8.325725 8.618199 8.322453 8.283596 8.230993 41 H 5.995511 6.456735 6.291214 6.174317 5.936806 42 H 4.305100 5.236830 5.259048 4.253084 2.952707 43 H 4.680180 5.869719 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621261 5.702689 4.228241 32 H 6.330673 7.342092 9.051071 9.478485 10.911182 33 H 5.010075 6.458020 8.786660 8.608769 9.785528 34 H 2.951545 3.071610 4.320599 4.694569 6.028822 35 H 4.933437 5.378263 6.852944 6.430192 7.136773 36 H 1.084755 2.125741 4.475431 3.908255 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148379 6.474873 6.207068 7.351735 43 H 3.058582 4.074474 6.036183 6.089140 7.363542 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247122 13.642962 12.775566 11.401234 33 H 11.073780 12.194117 12.174519 11.022686 9.774927 34 H 6.933396 8.210298 8.679341 7.984203 6.664349 35 H 8.200496 9.058953 8.984206 8.029361 7.051856 36 H 6.271359 7.330505 7.305544 6.206322 4.917083 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740911 9.748194 8.641256 7.375064 43 H 8.490026 9.696156 9.919875 8.982740 7.668537 31 32 33 34 35 31 C 0.000000 32 H 15.053533 0.000000 33 H 13.461284 4.166536 0.000000 34 H 10.069502 5.609529 6.086286 0.000000 35 H 10.102806 8.014948 6.976082 4.187844 0.000000 36 H 8.619628 6.899852 4.881122 3.960584 5.188716 37 H 6.628215 9.737436 9.759308 5.031197 7.670953 38 H 4.579060 11.772573 11.295523 6.808475 8.527313 39 H 2.673688 14.051950 13.176448 8.977377 9.943069 40 H 2.673785 13.254286 11.195577 8.607866 8.223972 41 H 4.593419 10.782272 8.884577 6.286306 6.424076 42 H 11.050802 5.198769 2.576540 4.790043 6.250706 43 H 11.275482 4.796827 3.545803 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634703 2.242911 0.000000 39 H 8.334082 4.693355 2.450719 0.000000 40 H 6.514875 6.336639 4.950988 4.298105 0.000000 41 H 4.098318 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476197 8.882824 10.717903 8.887697 43 H 3.195253 6.906436 8.553828 10.580867 9.396830 41 42 43 41 H 0.000000 42 H 6.536429 0.000000 43 H 7.011857 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203046 0.0637705 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4802924932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000042 0.000025 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1934 34. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000913 0.000000086 -0.000000466 2 9 0.000000626 0.000001963 -0.000000456 3 9 0.000001154 -0.000000146 0.000000744 4 8 -0.000000345 -0.000000030 -0.000000327 5 1 -0.000000410 0.000000145 -0.000000138 6 7 0.000000987 0.000000048 0.000000408 7 7 -0.000000083 0.000000023 0.000000109 8 7 0.000000309 -0.000000470 0.000000157 9 7 -0.000000284 -0.000000167 -0.000000100 10 7 -0.000000874 -0.000000296 0.000000511 11 6 0.000000384 0.000000083 0.000000312 12 6 0.000001007 -0.000000421 0.000000592 13 6 0.000000416 -0.000000600 0.000000424 14 6 -0.000000154 -0.000000235 0.000000211 15 6 0.000000575 0.000000532 -0.000000119 16 6 0.000000530 0.000000938 -0.000000114 17 6 0.000000652 0.000001113 -0.000000182 18 6 0.000001181 0.000001263 0.000000193 19 6 0.000001708 0.000001062 0.000000394 20 6 0.000001226 -0.000000098 0.000000381 21 6 0.000000109 -0.000000235 0.000000181 22 6 -0.000000286 -0.000000126 -0.000000160 23 6 -0.000001146 -0.000000040 -0.000000581 24 6 -0.000000746 -0.000000193 -0.000000240 25 6 -0.000000723 -0.000000270 -0.000000234 26 6 -0.000001166 -0.000000230 -0.000000516 27 6 -0.000001264 -0.000000488 -0.000000495 28 6 -0.000000656 -0.000000436 -0.000000321 29 6 -0.000000119 -0.000000393 -0.000000048 30 6 -0.000000238 -0.000000384 0.000000055 31 6 -0.000000578 -0.000000836 -0.000000458 32 1 0.000000185 0.000000384 -0.000000026 33 1 0.000001237 -0.000000647 0.000000871 34 1 -0.000000085 0.000001035 -0.000000427 35 1 0.000001455 0.000001578 0.000000088 36 1 0.000000330 -0.000000599 0.000000399 37 1 -0.000001564 0.000000163 -0.000000832 38 1 -0.000001543 0.000000043 -0.000000734 39 1 -0.000001542 -0.000000177 -0.000000683 40 1 0.000000124 -0.000000678 0.000000348 41 1 0.000000092 -0.000000531 0.000000307 42 1 0.000000583 -0.000000808 0.000000619 43 1 -0.000000149 -0.000000925 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000089 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 67 79 80 140 DE= 4.91D-11 DEPred=-8.32D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00038 0.00205 0.00293 0.00401 0.00765 Eigenvalues --- 0.01038 0.01308 0.01542 0.01620 0.01749 Eigenvalues --- 0.01841 0.01893 0.01956 0.01980 0.02075 Eigenvalues --- 0.02122 0.02134 0.02171 0.02196 0.02209 Eigenvalues --- 0.02219 0.02229 0.02235 0.02337 0.02379 Eigenvalues --- 0.02424 0.02526 0.02568 0.02643 0.02684 Eigenvalues --- 0.03059 0.03597 0.04066 0.05278 0.05322 Eigenvalues --- 0.05637 0.05881 0.06462 0.06568 0.07031 Eigenvalues --- 0.07486 0.08546 0.09222 0.10352 0.11966 Eigenvalues --- 0.12968 0.14079 0.14984 0.15845 0.15893 Eigenvalues --- 0.15942 0.15994 0.16006 0.16016 0.16071 Eigenvalues --- 0.16505 0.17706 0.19424 0.19800 0.21238 Eigenvalues --- 0.21926 0.22217 0.22713 0.22871 0.23900 Eigenvalues --- 0.24041 0.24216 0.24337 0.24747 0.24987 Eigenvalues --- 0.25129 0.25828 0.25988 0.26856 0.27803 Eigenvalues --- 0.29020 0.29466 0.30630 0.31125 0.32443 Eigenvalues --- 0.32979 0.33919 0.34414 0.35012 0.35077 Eigenvalues --- 0.35237 0.35352 0.35390 0.35426 0.35481 Eigenvalues --- 0.35485 0.35555 0.35643 0.35713 0.35986 Eigenvalues --- 0.36042 0.36117 0.37128 0.40568 0.42665 Eigenvalues --- 0.42742 0.43003 0.44662 0.46014 0.46406 Eigenvalues --- 0.46622 0.47567 0.47945 0.48538 0.49354 Eigenvalues --- 0.50116 0.50913 0.51882 0.52799 0.53454 Eigenvalues --- 0.54786 0.56059 0.56434 0.59853 0.60736 Eigenvalues --- 0.64851 0.69084 1.35932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.00982534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73125 0.26875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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-2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00001 0.00003 0.00004 -0.08937 D76 3.02495 0.00000 0.00001 0.00003 0.00004 3.02498 D77 1.24998 0.00000 0.00001 0.00003 0.00003 1.25002 D78 -1.91885 0.00000 0.00001 0.00003 0.00003 -1.91882 D79 -2.68623 0.00000 0.00001 0.00003 0.00003 -2.68620 D80 0.42812 0.00000 0.00001 0.00003 0.00003 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13877 -0.00000 -0.00000 0.00001 0.00000 3.13877 D86 -0.00284 -0.00000 -0.00000 0.00001 0.00001 -0.00283 D87 -0.00368 -0.00000 -0.00000 0.00001 0.00001 -0.00367 D88 3.13790 0.00000 -0.00000 0.00002 0.00001 3.13791 D89 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000045 0.000004 NO Predicted change in Energy=-3.054784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736428 5.274823 7.320928 2 9 0 -1.123067 7.876765 3.772148 3 9 0 3.835490 9.718892 3.966019 4 8 0 3.139527 5.676843 4.877748 5 1 0 3.375760 5.429610 3.957692 6 7 0 5.315246 7.409282 0.968780 7 7 0 4.492602 6.003555 2.517631 8 7 0 4.995968 7.113687 3.109375 9 7 0 2.017753 7.547261 8.472105 10 7 0 -0.450980 9.375558 15.436295 11 6 0 4.704409 6.230987 1.235741 12 6 0 5.476659 7.937753 2.169067 13 6 0 4.934627 7.259133 4.554440 14 6 0 3.531361 6.986398 5.059808 15 6 0 2.381320 8.044120 4.921557 16 6 0 1.045419 7.519553 4.568124 17 6 0 0.091963 8.346668 4.105601 18 6 0 0.284446 9.777048 4.191886 19 6 0 1.559807 10.217608 4.181934 20 6 0 2.589983 9.395354 4.385757 21 6 0 3.041210 7.614139 6.291961 22 6 0 2.292271 6.927065 7.364082 23 6 0 1.092824 5.481139 8.897056 24 6 0 1.334508 6.743299 9.357978 25 6 0 0.942937 7.293602 10.668789 26 6 0 0.244911 6.523212 11.605661 27 6 0 -0.115712 7.053208 12.831460 28 6 0 0.219778 8.374869 13.142171 29 6 0 0.916747 9.154802 12.215408 30 6 0 1.272235 8.614012 10.991733 31 6 0 -0.151442 8.928566 14.411414 32 1 0 4.408200 5.522851 0.475158 33 1 0 5.924558 8.892994 2.399429 34 1 0 0.838237 6.466218 4.697978 35 1 0 -0.579202 10.397443 4.425258 36 1 0 3.648583 8.419275 6.691395 37 1 0 0.584144 4.666005 9.389193 38 1 0 -0.023105 5.497365 11.381863 39 1 0 -0.656255 6.448291 13.550015 40 1 0 1.176589 10.179054 12.456486 41 1 0 1.812061 9.211775 10.268475 42 1 0 5.280235 8.255171 4.811189 43 1 0 5.595966 6.520746 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845950 4.922572 4.201640 0.000000 5 H 3.744693 5.124689 4.313857 0.981546 0.000000 6 N 7.596949 7.037705 4.062933 4.797409 4.076065 7 N 5.585624 6.051319 4.041454 2.740019 1.910634 8 N 5.634111 6.201947 2.977859 2.939054 2.486128 9 N 2.562875 5.662413 5.322120 4.204313 5.168032 10 N 9.352004 11.779237 12.249855 11.749687 12.726853 11 C 6.837591 6.565167 4.513859 4.002518 3.133134 12 C 6.900883 6.791905 3.015780 4.232121 3.728771 13 C 4.671126 6.139145 2.757673 2.414654 2.476556 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958650 16 C 3.618596 2.337415 3.603348 2.806553 3.189198 17 C 4.741184 1.344730 3.989546 4.124540 4.394819 18 C 5.671788 2.401738 3.558695 5.043171 5.339596 19 C 5.857952 3.584032 2.339673 4.857800 5.125709 20 C 5.130552 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874385 3.235873 2.400579 3.214483 22 C 1.743768 5.046628 4.660757 2.909082 3.875541 23 C 1.714926 6.075679 7.056621 4.514657 5.441670 24 C 2.543135 6.206925 6.646976 4.946502 5.920775 25 C 3.989144 7.223026 7.692595 6.401177 7.377799 26 C 4.705533 8.066436 9.026005 7.372920 8.336043 27 C 6.079395 9.152276 10.065482 8.703591 9.673170 28 C 6.767377 9.478854 9.953971 9.170876 10.148371 29 C 6.299369 8.779685 8.768676 8.418919 9.386889 30 C 4.984022 7.642213 7.559874 7.035237 8.002685 31 C 8.196883 10.735191 11.208324 10.596932 11.574289 32 H 7.352853 6.856090 5.488248 4.584326 3.633548 33 H 7.406264 7.251627 2.738707 4.923625 4.573793 34 H 3.017621 2.587183 4.483210 2.439542 2.839296 35 H 6.323629 2.660105 4.490082 6.026422 6.367080 36 H 3.733661 5.620051 3.025164 3.327069 4.060254 37 H 2.444614 6.691393 8.094056 5.282510 6.154463 38 H 4.431330 8.048555 9.365084 7.234499 8.165488 39 H 6.775212 9.892682 11.078158 9.497963 10.455024 40 H 7.123122 9.273979 8.908958 9.031074 9.981136 41 H 4.918674 7.252551 6.638704 6.581630 7.521696 42 H 5.266862 6.498082 2.223529 3.351841 3.512731 43 H 4.665757 6.966126 3.798174 2.600939 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197097 6.630510 6.149523 0.000000 10 N 15.697917 14.237320 13.665221 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200333 14.602175 13 C 3.608930 2.433198 1.453662 4.892778 12.324723 14 C 4.483034 2.890091 2.442431 3.774831 11.368316 15 C 4.963406 3.794770 3.314529 3.603532 10.970614 16 C 5.585595 4.287872 4.230782 4.023340 11.126595 17 C 6.164498 5.232347 5.153832 4.838809 11.390261 18 C 6.426794 5.894994 5.519399 5.128019 11.275583 19 C 5.684574 5.397169 4.753095 5.074055 11.463549 20 C 4.800758 4.314412 3.553016 4.521188 11.461337 21 C 5.792190 4.352710 3.768340 2.409350 9.945694 22 C 7.090191 5.402075 5.044536 1.299122 8.870241 23 C 9.187173 7.247652 7.169170 2.303245 7.766047 24 C 9.309590 7.570411 7.251794 1.377661 6.860226 25 C 10.640519 8.983636 8.579287 2.458656 5.385783 26 C 11.816796 10.045158 9.752338 3.743103 4.826376 27 C 13.051639 11.345193 10.984165 4.878498 3.505835 28 C 13.232067 11.694486 11.183004 5.072195 2.591197 29 C 12.201651 10.805738 10.184598 4.220038 3.506212 30 C 10.874599 9.433751 8.845832 2.835891 4.827375 31 C 14.591002 13.099042 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588576 16.195389 33 H 2.149284 3.226969 2.128905 7.345170 14.520338 34 H 5.902533 4.280462 4.497733 4.099261 11.199901 35 H 7.457940 6.976280 6.602812 5.589694 11.059097 36 H 6.045344 4.895751 4.043622 2.567283 9.705368 37 H 10.040531 8.017695 8.055523 3.346330 7.734263 38 H 11.856886 9.961047 9.810080 4.102910 5.626889 39 H 13.959578 12.182857 11.891062 5.843220 3.488422 40 H 12.520684 11.278810 10.552375 4.848627 3.489104 41 H 10.099783 8.806450 8.111224 2.457613 5.643983 42 H 3.934573 3.309161 2.068808 4.954517 12.124148 43 H 4.151364 2.778096 2.083263 5.080784 12.382864 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611875 1.516224 0.000000 15 C 4.719050 4.143506 2.696360 1.568593 0.000000 16 C 5.114038 5.056308 3.897941 2.589579 1.478078 17 C 5.829825 5.736926 4.983531 3.819726 2.449178 18 C 6.391355 5.868039 5.300521 4.368464 2.816441 19 C 5.870411 4.958941 4.503415 3.885667 2.438437 20 C 4.940305 3.920613 3.176358 2.672753 1.468488 21 C 5.499518 4.799415 2.594231 1.467143 1.580615 22 C 6.622651 6.176568 3.871228 2.616972 2.687316 23 C 8.503033 8.397547 6.064571 4.789231 4.902416 24 C 8.808486 8.382396 6.025024 4.833169 4.740230 25 C 10.210789 9.654783 7.302057 6.185061 5.971842 26 C 11.291933 10.882160 8.500278 7.339175 7.180156 27 C 12.584527 12.072434 9.698319 8.585114 8.353660 28 C 12.902373 12.175174 9.860212 8.844152 8.506477 29 C 11.976985 11.099683 8.855922 7.920909 7.521891 30 C 10.613106 9.796629 7.529114 6.552901 6.196925 31 C 14.298762 13.510451 11.216730 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891813 5.498683 33 H 3.151066 1.079891 2.879850 4.054641 4.431281 34 H 5.195161 5.484137 4.174892 2.766663 2.218302 35 H 7.446403 6.914761 6.345706 5.379090 3.814333 36 H 5.972230 4.901548 2.750712 2.174616 2.208852 37 H 9.268470 9.315109 7.001846 5.728340 5.882284 38 H 11.217459 11.003568 8.619550 7.404042 7.348658 39 H 13.432248 13.013727 10.622419 9.482052 9.285678 40 H 12.407170 11.372995 9.224485 8.393381 7.923665 41 H 9.941884 8.980691 6.798046 5.919334 5.502455 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893030 3.180722 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638890 3.743638 4.085124 3.663989 2.647631 22 C 3.118182 4.180230 4.713448 4.635756 3.879627 23 C 4.785084 5.671950 6.422377 6.699595 6.157466 24 C 4.860951 5.630469 6.082332 6.238029 5.773439 25 C 6.105708 6.701384 6.967882 7.142102 6.826904 26 C 7.152652 7.720057 8.096485 8.395787 8.116377 27 C 8.357537 8.823650 9.067617 9.361362 9.172587 28 C 8.656069 9.037518 9.059684 9.245388 9.128749 29 C 7.821224 8.191601 8.072416 8.128947 8.010058 30 C 6.520126 6.991662 6.968953 7.001970 6.781289 31 C 10.015396 10.325098 10.263950 10.451424 10.404187 32 H 5.661051 6.307453 6.994113 6.625276 5.796117 33 H 5.513218 6.101529 5.983754 4.897241 3.913726 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477678 4.397858 4.405510 3.727517 2.718333 37 H 5.621229 6.458008 7.295518 7.673836 7.171088 38 H 7.187352 7.815099 8.372935 8.753587 8.424254 39 H 9.204220 9.662331 9.976980 10.338260 10.159079 40 H 8.325647 8.618082 8.322328 8.283511 8.230950 41 H 5.995445 6.456638 6.291111 6.174246 5.936770 42 H 4.305100 5.236831 5.259045 4.253081 2.952705 43 H 4.680181 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330667 7.342088 9.051068 9.478479 10.911174 33 H 5.010087 6.458031 8.786669 8.608783 9.785546 34 H 2.951541 3.071596 4.320584 4.694535 6.028773 35 H 4.933431 5.378249 6.852933 6.430146 7.136695 36 H 1.084755 2.125742 4.475431 3.908261 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474873 6.207077 7.351751 43 H 3.058583 4.074480 6.036186 6.089158 7.363573 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925678 13.247112 13.642951 12.775554 11.401224 33 H 11.073796 12.194136 12.174542 11.022711 9.774949 34 H 6.933352 8.210244 8.679276 7.984134 6.664287 35 H 8.200428 9.058862 8.984083 8.029226 7.051741 36 H 6.271367 7.330516 7.305558 6.206339 4.917099 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632440 9.740930 9.748221 8.641286 7.375090 43 H 8.490052 9.696192 9.919923 8.982792 7.668583 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461308 4.166536 0.000000 34 H 10.069432 5.609527 6.086314 0.000000 35 H 10.102668 8.014931 6.976119 4.187844 0.000000 36 H 8.619644 6.899848 4.881131 3.960579 5.188709 37 H 6.628214 9.737433 9.759316 5.031186 7.670946 38 H 4.579060 11.772568 11.295535 6.808444 8.527272 39 H 2.673688 14.051941 13.176465 8.977326 9.942985 40 H 2.673786 13.254273 11.195604 8.607791 8.223814 41 H 4.593419 10.782262 8.884601 6.286243 6.423950 42 H 11.050833 5.198768 2.576539 4.790043 6.250702 43 H 11.275535 4.796832 3.545790 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634708 2.242911 0.000000 39 H 8.334091 4.693354 2.450718 0.000000 40 H 6.514895 6.336638 4.950989 4.298106 0.000000 41 H 4.098338 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882831 10.717920 8.887733 43 H 3.195255 6.906437 8.553844 10.580900 9.396890 41 42 43 41 H 0.000000 42 H 6.536459 0.000000 43 H 7.011908 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818606741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000038 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1942 63. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000121 -0.000000571 2 9 0.000000606 0.000001892 -0.000000498 3 9 0.000001516 0.000000009 0.000000610 4 8 -0.000000485 0.000000054 -0.000000107 5 1 -0.000000352 0.000000080 -0.000000291 6 7 0.000000813 -0.000000246 0.000000589 7 7 0.000000194 -0.000000127 -0.000000011 8 7 0.000000491 -0.000000294 0.000000643 9 7 -0.000000265 -0.000000278 0.000000030 10 7 -0.000000580 -0.000000818 -0.000000304 11 6 0.000000338 0.000000109 -0.000000134 12 6 0.000000876 -0.000000276 0.000000566 13 6 0.000000224 -0.000000620 0.000000387 14 6 0.000000214 -0.000000190 0.000000059 15 6 0.000000372 0.000000092 0.000000278 16 6 0.000000259 0.000000826 -0.000000233 17 6 0.000000867 0.000001577 -0.000000187 18 6 0.000001375 0.000001281 0.000000137 19 6 0.000001177 0.000000655 0.000000434 20 6 0.000001043 0.000000485 0.000000443 21 6 0.000000160 -0.000000215 0.000000088 22 6 -0.000000411 -0.000000158 -0.000000097 23 6 -0.000001196 0.000000054 -0.000000547 24 6 -0.000000711 -0.000000117 -0.000000342 25 6 -0.000000735 -0.000000283 -0.000000272 26 6 -0.000001208 -0.000000117 -0.000000532 27 6 -0.000001136 -0.000000283 -0.000000529 28 6 -0.000000695 -0.000000496 -0.000000149 29 6 -0.000000245 -0.000000576 0.000000080 30 6 -0.000000234 -0.000000438 0.000000074 31 6 -0.000000753 -0.000000289 0.000000146 32 1 0.000000252 0.000000353 -0.000000026 33 1 0.000001252 -0.000000586 0.000000863 34 1 -0.000000081 0.000000936 -0.000000426 35 1 0.000001560 0.000001527 0.000000070 36 1 0.000000393 -0.000000513 0.000000409 37 1 -0.000001533 0.000000131 -0.000000810 38 1 -0.000001550 -0.000000022 -0.000000769 39 1 -0.000001517 -0.000000190 -0.000000653 40 1 0.000000135 -0.000000681 0.000000363 41 1 0.000000087 -0.000000515 0.000000255 42 1 0.000000616 -0.000000854 0.000000640 43 1 -0.000000131 -0.000000999 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000061 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 66 67 79 80 141 DE= -1.46D-11 DEPred=-3.05D-11 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00039 0.00205 0.00289 0.00353 0.00760 Eigenvalues --- 0.01024 0.01305 0.01541 0.01622 0.01752 Eigenvalues --- 0.01840 0.01896 0.01957 0.01979 0.02074 Eigenvalues --- 0.02122 0.02134 0.02171 0.02197 0.02209 Eigenvalues --- 0.02221 0.02226 0.02235 0.02339 0.02372 Eigenvalues --- 0.02422 0.02526 0.02563 0.02635 0.02692 Eigenvalues --- 0.02992 0.03609 0.04105 0.05280 0.05307 Eigenvalues --- 0.05634 0.05884 0.06460 0.06569 0.07024 Eigenvalues --- 0.07485 0.08563 0.09221 0.10352 0.11928 Eigenvalues --- 0.12898 0.14108 0.14966 0.15844 0.15892 Eigenvalues --- 0.15942 0.15995 0.16006 0.16016 0.16072 Eigenvalues --- 0.16502 0.17683 0.19416 0.19805 0.21231 Eigenvalues --- 0.21906 0.22191 0.22726 0.22870 0.23894 Eigenvalues --- 0.24045 0.24221 0.24345 0.24710 0.24987 Eigenvalues --- 0.25119 0.25810 0.25980 0.26749 0.27810 Eigenvalues --- 0.28967 0.29457 0.30557 0.31080 0.32444 Eigenvalues --- 0.32970 0.33941 0.34421 0.35004 0.35076 Eigenvalues --- 0.35237 0.35359 0.35392 0.35424 0.35481 Eigenvalues --- 0.35486 0.35558 0.35641 0.35716 0.35961 Eigenvalues --- 0.36041 0.36114 0.37110 0.40548 0.42676 Eigenvalues --- 0.42751 0.42951 0.44562 0.46014 0.46422 Eigenvalues --- 0.46641 0.47593 0.47974 0.48551 0.49206 Eigenvalues --- 0.50067 0.50877 0.51888 0.52821 0.53463 Eigenvalues --- 0.54766 0.56086 0.56431 0.59891 0.60706 Eigenvalues --- 0.64844 0.69093 1.34579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.15848126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90208338D-04 Skip linear search -- no minimum in search direction. 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 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00674 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 -0.00000 -0.00000 2.03131 A27 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A30 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 0.00000 0.00000 0.00001 0.00001 3.14030 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0.00000 -0.00002 -0.00002 2.25208 D24 0.09518 -0.00000 0.00000 -0.00002 -0.00002 0.09516 D25 -1.97487 -0.00000 0.00000 -0.00002 -0.00002 -1.97489 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 -0.00000 -1.34852 D32 -2.65711 -0.00000 0.00000 -0.00000 -0.00000 -2.65712 D33 -3.01778 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03781 -0.00000 0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80304 -0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02729 0.00000 0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 -0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 0.00000 -0.00003 -0.00003 -0.08941 D76 3.02498 -0.00000 0.00000 -0.00003 -0.00003 3.02495 D77 1.25002 -0.00000 0.00000 -0.00003 -0.00003 1.24999 D78 -1.91882 -0.00000 0.00000 -0.00003 -0.00003 -1.91885 D79 -2.68620 -0.00000 0.00000 -0.00003 -0.00003 -2.68623 D80 0.42816 -0.00000 0.00000 -0.00003 -0.00003 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13969 -0.00000 0.00000 -0.00001 -0.00001 3.13968 D84 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13877 0.00000 0.00000 -0.00003 -0.00003 3.13874 D86 -0.00283 -0.00000 0.00000 -0.00003 -0.00003 -0.00286 D87 -0.00367 -0.00000 0.00000 -0.00004 -0.00004 -0.00370 D88 3.13791 -0.00000 0.00000 -0.00004 -0.00004 3.13787 D89 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D90 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.884193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736372 5.274846 7.320910 2 9 0 -1.123066 7.876720 3.772064 3 9 0 3.835465 9.718906 3.966017 4 8 0 3.139528 5.676852 4.877757 5 1 0 3.375782 5.429611 3.957708 6 7 0 5.315277 7.409278 0.968805 7 7 0 4.492649 6.003547 2.517660 8 7 0 4.995983 7.113696 3.109399 9 7 0 2.017726 7.547274 8.472102 10 7 0 -0.450878 9.375523 15.436349 11 6 0 4.704463 6.230972 1.235770 12 6 0 5.476664 7.937765 2.169090 13 6 0 4.934618 7.259155 4.554462 14 6 0 3.531348 6.986412 5.059812 15 6 0 2.381297 8.044121 4.921539 16 6 0 1.045408 7.519538 4.568085 17 6 0 0.091951 8.346640 4.105538 18 6 0 0.284416 9.777022 4.191820 19 6 0 1.559772 10.217596 4.181889 20 6 0 2.589954 9.395356 4.385734 21 6 0 3.041173 7.614157 6.291954 22 6 0 2.292232 6.927082 7.364073 23 6 0 1.092777 5.481159 8.897043 24 6 0 1.334479 6.743313 9.357973 25 6 0 0.942929 7.293608 10.668793 26 6 0 0.244870 6.523230 11.605651 27 6 0 -0.115725 7.053216 12.831463 28 6 0 0.219824 8.374857 13.142199 29 6 0 0.916822 9.154778 12.215449 30 6 0 1.272283 8.613998 10.991762 31 6 0 -0.151365 8.928543 14.411457 32 1 0 4.408280 5.522822 0.475190 33 1 0 5.924539 8.893018 2.399447 34 1 0 0.838236 6.466201 4.697939 35 1 0 -0.579243 10.397409 4.425172 36 1 0 3.648534 8.419301 6.691390 37 1 0 0.584097 4.666025 9.389179 38 1 0 -0.023193 5.497400 11.381832 39 1 0 -0.656291 6.448308 13.550007 40 1 0 1.176709 10.179014 12.456547 41 1 0 1.812133 9.211752 10.268514 42 1 0 5.280214 8.255199 4.811207 43 1 0 5.595957 6.520778 5.014251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247899 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845954 4.922569 4.201643 0.000000 5 H 3.744696 5.124690 4.313865 0.981547 0.000000 6 N 7.596947 7.037686 4.062943 4.797404 4.076060 7 N 5.585631 6.051327 4.041475 2.740022 1.910637 8 N 5.634116 6.201943 2.977872 2.939053 2.486126 9 N 2.562875 5.662461 5.322120 4.204311 5.168033 10 N 9.352004 11.779380 12.249864 11.749684 12.726852 11 C 6.837593 6.565164 4.513878 4.002517 3.133133 12 C 6.900882 6.791885 3.015783 4.232117 3.728767 13 C 4.671134 6.139143 2.757677 2.414653 2.476554 14 C 3.356182 4.910653 2.958952 1.378990 1.913756 15 C 3.720456 3.691866 2.415063 2.486121 2.958655 16 C 3.618580 2.337415 3.603349 2.806551 3.189201 17 C 4.741165 1.344730 3.989546 4.124538 4.394821 18 C 5.671769 2.401738 3.558696 5.043170 5.339601 19 C 5.857936 3.584031 2.339673 4.857800 5.125715 20 C 5.130541 4.058247 1.353567 3.790961 4.065448 21 C 2.869430 4.874390 3.235869 2.400578 3.214484 22 C 1.743768 5.046642 4.660754 2.909081 3.875542 23 C 1.714927 6.075696 7.056617 4.514659 5.441672 24 C 2.543135 6.206973 6.646975 4.946502 5.920776 25 C 3.989144 7.223104 7.692596 6.401176 7.377799 26 C 4.705533 8.066490 9.026002 7.372920 8.336044 27 C 6.079396 9.152355 10.065482 8.703590 9.673171 28 C 6.767377 9.478973 9.953976 9.170873 10.148370 29 C 6.299369 8.779825 8.768685 8.418915 9.386887 30 C 4.984021 7.642337 7.559882 7.035232 8.002684 31 C 8.196883 10.735325 11.208331 10.596929 11.574288 32 H 7.352855 6.856093 5.488271 4.584327 3.633548 33 H 7.406262 7.251598 2.738697 4.923620 4.573788 34 H 3.017607 2.587183 4.483211 2.439539 2.839296 35 H 6.323607 2.660106 4.490082 6.026421 6.367084 36 H 3.733665 5.620056 3.025156 3.327068 4.060254 37 H 2.444614 6.691409 8.094053 5.282512 6.154466 38 H 4.431330 8.048569 9.365077 7.234501 8.165491 39 H 6.775212 9.892746 11.078156 9.497964 10.455026 40 H 7.123121 9.274145 8.908972 9.031068 9.981133 41 H 4.918673 7.252694 6.638716 6.581624 7.521693 42 H 5.266870 6.498081 2.223530 3.351841 3.512730 43 H 4.665771 6.966124 3.798177 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149519 0.000000 10 N 15.697914 14.237318 13.665207 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200326 14.602161 13 C 3.608930 2.433198 1.453661 4.892767 12.324693 14 C 4.483030 2.890096 2.442431 3.774829 11.368312 15 C 4.963403 3.794784 3.314533 3.603545 10.970647 16 C 5.585584 4.287883 4.230782 4.023372 11.126668 17 C 6.164485 5.232359 5.153831 4.838850 11.390371 18 C 6.426787 5.895010 5.519403 5.128055 11.275695 19 C 5.684573 5.397187 4.753102 5.074078 11.463624 20 C 4.800759 4.314431 3.553024 4.521200 11.461376 21 C 5.792187 4.352716 3.768341 2.409349 9.945693 22 C 7.090188 5.402080 5.044536 1.299122 8.870241 23 C 9.187170 7.247657 7.169171 2.303245 7.766046 24 C 9.309586 7.570414 7.251791 1.377660 6.860226 25 C 10.640516 8.983637 8.579280 2.458656 5.385783 26 C 11.816793 10.045161 9.752334 3.743102 4.826375 27 C 13.051636 11.345194 10.984158 4.878497 3.505834 28 C 13.232063 11.694484 11.182991 5.072194 2.591197 29 C 12.201646 10.805735 10.184582 4.220037 3.506213 30 C 10.874595 9.433749 8.845818 2.835890 4.827376 31 C 14.590998 13.099040 12.550911 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195401 33 H 2.149284 3.226969 2.128905 7.345158 14.520316 34 H 5.902519 4.280467 4.497730 4.099295 11.199974 35 H 7.457933 6.976296 6.602816 5.589737 11.059238 36 H 6.045341 4.895755 4.043622 2.567275 9.705352 37 H 10.040528 8.017700 8.055524 3.346329 7.734262 38 H 11.856883 9.961052 9.810081 4.102909 5.626888 39 H 13.959575 12.182860 11.891057 5.843220 3.488419 40 H 12.520679 11.278806 10.552356 4.848626 3.489106 41 H 10.099778 8.806446 8.111207 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954506 12.124116 43 H 4.151367 2.778089 2.083262 5.080764 12.382808 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719058 4.143500 2.696362 1.568594 0.000000 16 C 5.114041 5.056296 3.897941 2.589579 1.478079 17 C 5.829827 5.736911 4.983531 3.819726 2.449179 18 C 6.391363 5.868027 5.300523 4.368464 2.816442 19 C 5.870423 4.958935 4.503418 3.885667 2.438437 20 C 4.940318 3.920609 3.176361 2.672754 1.468488 21 C 5.499521 4.799411 2.594231 1.467143 1.580615 22 C 6.622653 6.176564 3.871226 2.616973 2.687318 23 C 8.503035 8.397543 6.064571 4.789233 4.902417 24 C 8.808489 8.382390 6.025015 4.833169 4.740240 25 C 10.210792 9.654773 7.302042 6.185059 5.971859 26 C 11.291936 10.882153 8.500269 7.339174 7.180166 27 C 12.584530 12.072425 9.698304 8.585112 8.353676 28 C 12.902375 12.175161 9.860188 8.844148 8.506504 29 C 11.976987 11.099668 8.855890 7.920903 7.521926 30 C 10.613108 9.796615 7.529086 6.552896 6.196957 31 C 14.298765 13.510437 11.216703 10.236577 9.861801 32 H 1.080594 3.137306 4.464565 4.891816 5.498694 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195158 5.484123 4.174891 2.766663 2.218303 35 H 7.446410 6.914750 6.345709 5.379091 3.814333 36 H 5.972232 4.901544 2.750711 2.174615 2.208851 37 H 9.268472 9.315106 7.001846 5.728342 5.882285 38 H 11.217462 11.003565 8.619551 7.404043 7.348656 39 H 13.432251 13.013720 10.622409 9.482051 9.285689 40 H 12.407173 11.372977 9.224446 8.393374 7.923708 41 H 9.941886 8.980675 6.798010 5.919326 5.502496 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663989 2.647629 22 C 3.118192 4.180242 4.713456 4.635760 3.879627 23 C 4.785093 5.671961 6.422383 6.699597 6.157465 24 C 4.860979 5.630506 6.082365 6.238048 5.773448 25 C 6.105750 6.701444 6.967938 7.142137 6.826922 26 C 7.152680 7.720097 8.096519 8.395805 8.116386 27 C 8.357577 8.823708 9.067671 9.361395 9.172603 28 C 8.656131 9.037609 9.059775 9.245448 9.128779 29 C 7.821300 8.191712 8.072531 8.129025 8.010099 30 C 6.520195 6.991762 6.969055 7.002039 6.781326 31 C 10.015465 10.325200 10.264054 10.451493 10.404223 32 H 5.661058 6.307462 6.994127 6.625294 5.796135 33 H 5.513199 6.101504 5.983732 4.897223 3.913711 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397862 4.405514 3.727517 2.718331 37 H 5.621237 6.458018 7.295522 7.673836 7.171087 38 H 7.187358 7.815106 8.372937 8.753583 8.424250 39 H 9.204252 9.662377 9.977021 10.338284 10.159089 40 H 8.325737 8.618216 8.322470 8.283610 8.231003 41 H 5.995528 6.456757 6.291237 6.174335 5.936819 42 H 4.305100 5.236831 5.259048 4.253085 2.952708 43 H 4.680180 5.869719 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128693 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330672 7.342092 9.051072 9.478485 10.911182 33 H 5.010079 6.458024 8.786664 8.608773 9.785532 34 H 2.951545 3.071609 4.320598 4.694567 6.028819 35 H 4.933435 5.378259 6.852940 6.430184 7.136763 36 H 1.084755 2.125741 4.475431 3.908255 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458238 3.726391 4.039274 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207069 7.351735 43 H 3.058581 4.074475 6.036183 6.089141 7.363544 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247121 13.642961 12.775566 11.401234 33 H 11.073785 12.194122 12.174522 11.022688 9.774928 34 H 6.933384 8.210288 8.679339 7.984208 6.664356 35 H 8.200469 9.058929 8.984196 8.029368 7.051866 36 H 6.271362 7.330507 7.305544 6.206320 4.917080 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632431 9.740914 9.748194 8.641251 7.375060 43 H 8.490035 9.696164 9.919877 8.982735 7.668531 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461287 4.166536 0.000000 34 H 10.069501 5.609527 6.086295 0.000000 35 H 10.102798 8.014945 6.976097 4.187844 0.000000 36 H 8.619628 6.899851 4.881125 3.960584 5.188714 37 H 6.628215 9.737437 9.759311 5.031198 7.670951 38 H 4.579060 11.772572 11.295529 6.808455 8.527274 39 H 2.673688 14.051949 13.176454 8.977363 9.943035 40 H 2.673786 13.254286 11.195577 8.607877 8.223992 41 H 4.593419 10.782272 8.884577 6.286321 6.424104 42 H 11.050802 5.198769 2.576540 4.790043 6.250706 43 H 11.275483 4.796829 3.545799 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634707 2.242911 0.000000 39 H 8.334085 4.693355 2.450719 0.000000 40 H 6.514872 6.336638 4.950989 4.298106 0.000000 41 H 4.098313 4.790088 4.290025 4.949539 2.475247 42 H 2.494873 7.476196 8.882831 10.717909 8.887691 43 H 3.195253 6.906435 8.553843 10.580879 9.396820 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011844 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203047 0.0637705 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4803210780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000016 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1031 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000102 -0.000000469 2 9 0.000000673 0.000001952 -0.000000460 3 9 0.000001162 -0.000000170 0.000000749 4 8 -0.000000364 -0.000000054 -0.000000319 5 1 -0.000000423 0.000000125 -0.000000167 6 7 0.000000921 0.000000036 0.000000481 7 7 -0.000000016 -0.000000085 0.000000147 8 7 0.000000305 -0.000000418 0.000000136 9 7 -0.000000221 -0.000000193 -0.000000083 10 7 -0.000000884 -0.000000246 0.000000616 11 6 0.000000493 0.000000182 0.000000316 12 6 0.000000929 -0.000000444 0.000000469 13 6 0.000000412 -0.000000638 0.000000410 14 6 -0.000000110 -0.000000293 0.000000208 15 6 0.000000694 0.000000570 -0.000000073 16 6 0.000000429 0.000000935 -0.000000159 17 6 0.000000562 0.000001175 -0.000000174 18 6 0.000001277 0.000001281 0.000000094 19 6 0.000001813 0.000000835 0.000000438 20 6 0.000001060 0.000000140 0.000000392 21 6 0.000000063 -0.000000151 0.000000161 22 6 -0.000000220 -0.000000130 -0.000000134 23 6 -0.000001157 -0.000000054 -0.000000575 24 6 -0.000000745 -0.000000217 -0.000000292 25 6 -0.000000734 -0.000000263 -0.000000242 26 6 -0.000001167 -0.000000242 -0.000000436 27 6 -0.000001198 -0.000000267 -0.000000412 28 6 -0.000000671 -0.000000380 -0.000000191 29 6 -0.000000232 -0.000000518 0.000000119 30 6 -0.000000280 -0.000000327 0.000000084 31 6 -0.000000478 -0.000001046 -0.000000900 32 1 0.000000192 0.000000380 -0.000000013 33 1 0.000001221 -0.000000630 0.000000878 34 1 -0.000000085 0.000000972 -0.000000430 35 1 0.000001431 0.000001587 0.000000129 36 1 0.000000311 -0.000000582 0.000000404 37 1 -0.000001578 0.000000171 -0.000000843 38 1 -0.000001531 0.000000015 -0.000000736 39 1 -0.000001507 -0.000000186 -0.000000709 40 1 0.000000105 -0.000000693 0.000000310 41 1 0.000000080 -0.000000518 0.000000280 42 1 0.000000582 -0.000000784 0.000000621 43 1 -0.000000140 -0.000000931 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000083 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 67 79 80 142 DE= 4.55D-12 DEPred=-1.88D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00204 0.00293 0.00355 0.00753 Eigenvalues --- 0.01058 0.01301 0.01539 0.01619 0.01731 Eigenvalues --- 0.01840 0.01893 0.01957 0.01974 0.02076 Eigenvalues --- 0.02122 0.02133 0.02171 0.02197 0.02209 Eigenvalues --- 0.02220 0.02226 0.02235 0.02338 0.02375 Eigenvalues --- 0.02424 0.02524 0.02560 0.02631 0.02689 Eigenvalues --- 0.03015 0.03601 0.04096 0.05285 0.05296 Eigenvalues --- 0.05636 0.05885 0.06460 0.06569 0.07023 Eigenvalues --- 0.07487 0.08588 0.09227 0.10391 0.11953 Eigenvalues --- 0.12961 0.14221 0.14981 0.15842 0.15890 Eigenvalues --- 0.15942 0.16001 0.16014 0.16021 0.16079 Eigenvalues --- 0.16512 0.17674 0.19418 0.19795 0.21228 Eigenvalues --- 0.21908 0.22198 0.22727 0.22871 0.23894 Eigenvalues --- 0.24045 0.24265 0.24354 0.24713 0.24986 Eigenvalues --- 0.25133 0.25797 0.25980 0.26852 0.27866 Eigenvalues --- 0.29109 0.29563 0.30689 0.31078 0.32444 Eigenvalues --- 0.32969 0.33956 0.34431 0.35007 0.35080 Eigenvalues --- 0.35233 0.35375 0.35401 0.35424 0.35480 Eigenvalues --- 0.35483 0.35558 0.35647 0.35710 0.35963 Eigenvalues --- 0.36042 0.36114 0.37070 0.40556 0.42681 Eigenvalues --- 0.42774 0.42974 0.44365 0.46016 0.46464 Eigenvalues --- 0.46656 0.47605 0.48019 0.48548 0.49279 Eigenvalues --- 0.50168 0.50911 0.51899 0.52819 0.53414 Eigenvalues --- 0.54765 0.56082 0.56430 0.59860 0.60707 Eigenvalues --- 0.64842 0.68995 1.36888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.97510094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12519 0.87481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56737 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00003 -0.00003 0.00000 -0.08940 D76 3.02495 0.00000 0.00003 -0.00003 0.00000 3.02495 D77 1.24999 0.00000 0.00003 -0.00002 0.00000 1.24999 D78 -1.91885 0.00000 0.00003 -0.00002 0.00000 -1.91884 D79 -2.68623 0.00000 0.00002 -0.00002 0.00000 -2.68622 D80 0.42813 0.00000 0.00003 -0.00002 0.00000 0.42813 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13556 -0.00000 -0.00001 0.00001 -0.00000 -3.13556 D83 3.13968 0.00000 0.00001 -0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13874 0.00000 0.00003 0.00001 0.00004 3.13878 D86 -0.00286 0.00000 0.00003 0.00001 0.00004 -0.00283 D87 -0.00370 0.00000 0.00003 0.00001 0.00004 -0.00367 D88 3.13787 0.00000 0.00003 0.00000 0.00004 3.13791 D89 3.14157 0.00000 0.00001 -0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00001 0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.745219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736367 5.274846 7.320908 2 9 0 -1.123064 7.876743 3.772071 3 9 0 3.835478 9.718903 3.966022 4 8 0 3.139520 5.676850 4.877753 5 1 0 3.375772 5.429610 3.957704 6 7 0 5.315275 7.409275 0.968804 7 7 0 4.492641 6.003544 2.517657 8 7 0 4.995982 7.113689 3.109398 9 7 0 2.017728 7.547271 8.472102 10 7 0 -0.450889 9.375525 15.436344 11 6 0 4.704456 6.230971 1.235766 12 6 0 5.476666 7.937758 2.169090 13 6 0 4.934619 7.259145 4.554461 14 6 0 3.531347 6.986408 5.059811 15 6 0 2.381302 8.044124 4.921541 16 6 0 1.045409 7.519548 4.568088 17 6 0 0.091957 8.346656 4.105544 18 6 0 0.284429 9.777036 4.191827 19 6 0 1.559788 10.217605 4.181897 20 6 0 2.589965 9.395358 4.385739 21 6 0 3.041177 7.614152 6.291955 22 6 0 2.292232 6.927080 7.364072 23 6 0 1.092772 5.481158 8.897040 24 6 0 1.334478 6.743311 9.357972 25 6 0 0.942928 7.293607 10.668792 26 6 0 0.244905 6.523215 11.605666 27 6 0 -0.115693 7.053203 12.831476 28 6 0 0.219819 8.374857 13.142196 29 6 0 0.916783 9.154791 12.215431 30 6 0 1.272247 8.614009 10.991745 31 6 0 -0.151373 8.928544 14.411452 32 1 0 4.408269 5.522824 0.475185 33 1 0 5.924546 8.893008 2.399449 34 1 0 0.838232 6.466212 4.697942 35 1 0 -0.579227 10.397427 4.425180 36 1 0 3.648543 8.419293 6.691392 37 1 0 0.584087 4.666026 9.389175 38 1 0 -0.023127 5.497374 11.381862 39 1 0 -0.656231 6.448284 13.550034 40 1 0 1.176641 10.179036 12.456516 41 1 0 1.812070 9.211773 10.268486 42 1 0 5.280220 8.255186 4.811208 43 1 0 5.595954 6.520763 5.014248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247900 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845953 4.922569 4.201643 0.000000 5 H 3.744695 5.124690 4.313865 0.981547 0.000000 6 N 7.596946 7.037687 4.062942 4.797404 4.076060 7 N 5.585631 6.051328 4.041475 2.740022 1.910636 8 N 5.634115 6.201944 2.977871 2.939053 2.486126 9 N 2.562875 5.662456 5.322119 4.204311 5.168033 10 N 9.352003 11.779365 12.249863 11.749684 12.726852 11 C 6.837593 6.565165 4.513877 4.002517 3.133133 12 C 6.900882 6.791886 3.015782 4.232117 3.728767 13 C 4.671133 6.139143 2.757677 2.414654 2.476554 14 C 3.356182 4.910653 2.958953 1.378990 1.913756 15 C 3.720457 3.691866 2.415063 2.486121 2.958655 16 C 3.618581 2.337415 3.603349 2.806551 3.189201 17 C 4.741167 1.344730 3.989546 4.124538 4.394822 18 C 5.671771 2.401738 3.558696 5.043170 5.339600 19 C 5.857938 3.584031 2.339673 4.857800 5.125715 20 C 5.130542 4.058247 1.353567 3.790961 4.065447 21 C 2.869430 4.874389 3.235869 2.400578 3.214484 22 C 1.743768 5.046640 4.660754 2.909081 3.875542 23 C 1.714927 6.075695 7.056618 4.514659 5.441672 24 C 2.543135 6.206970 6.646975 4.946501 5.920776 25 C 3.989144 7.223098 7.692596 6.401176 7.377799 26 C 4.705533 8.066510 9.026006 7.372919 8.336044 27 C 6.079395 9.152368 10.065485 8.703590 9.673170 28 C 6.767377 9.478961 9.953975 9.170873 10.148370 29 C 6.299369 8.779790 8.768680 8.418916 9.386888 30 C 4.984021 7.642302 7.559877 7.035234 8.002684 31 C 8.196883 10.735311 11.208330 10.596929 11.574288 32 H 7.352854 6.856094 5.488270 4.584327 3.633548 33 H 7.406261 7.251599 2.738697 4.923620 4.573788 34 H 3.017607 2.587183 4.483212 2.439539 2.839297 35 H 6.323611 2.660105 4.490082 6.026421 6.367084 36 H 3.733665 5.620056 3.025157 3.327068 4.060253 37 H 2.444614 6.691407 8.094053 5.282512 6.154466 38 H 4.431330 8.048613 9.365085 7.234499 8.165490 39 H 6.775212 9.892774 11.078162 9.497962 10.455025 40 H 7.123121 9.274093 8.908963 9.031070 9.981134 41 H 4.918673 7.252636 6.638706 6.581626 7.521695 42 H 5.266869 6.498082 2.223530 3.351841 3.512730 43 H 4.665769 6.966124 3.798177 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149519 0.000000 10 N 15.697914 14.237319 13.665208 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200326 14.602162 13 C 3.608930 2.433198 1.453661 4.892768 12.324696 14 C 4.483030 2.890096 2.442431 3.774830 11.368312 15 C 4.963403 3.794784 3.314533 3.603544 10.970643 16 C 5.585585 4.287883 4.230783 4.023368 11.126660 17 C 6.164485 5.232359 5.153831 4.838846 11.390359 18 C 6.426787 5.895010 5.519403 5.128053 11.275685 19 C 5.684573 5.397187 4.753102 5.074076 11.463617 20 C 4.800759 4.314430 3.553024 4.521199 11.461373 21 C 5.792187 4.352716 3.768341 2.409349 9.945694 22 C 7.090187 5.402080 5.044536 1.299122 8.870241 23 C 9.187170 7.247657 7.169171 2.303245 7.766046 24 C 9.309586 7.570414 7.251791 1.377661 6.860226 25 C 10.640515 8.983637 8.579281 2.458656 5.385783 26 C 11.816792 10.045160 9.752331 3.743102 4.826375 27 C 13.051636 11.345193 10.984156 4.878497 3.505834 28 C 13.232063 11.694485 11.182993 5.072194 2.591197 29 C 12.201647 10.805737 10.184587 4.220037 3.506214 30 C 10.874595 9.433751 8.845822 2.835891 4.827376 31 C 14.590998 13.099041 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195400 33 H 2.149284 3.226969 2.128905 7.345159 14.520318 34 H 5.902521 4.280469 4.497731 4.099291 11.199966 35 H 7.457932 6.976296 6.602816 5.589735 11.059227 36 H 6.045341 4.895755 4.043622 2.567276 9.705355 37 H 10.040528 8.017700 8.055524 3.346330 7.734262 38 H 11.856883 9.961049 9.810076 4.102910 5.626888 39 H 13.959575 12.182858 11.891054 5.843220 3.488419 40 H 12.520679 11.278809 10.552362 4.848626 3.489106 41 H 10.099779 8.806449 8.111214 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954507 12.124120 43 H 4.151367 2.778090 2.083262 5.080765 12.382814 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719058 4.143499 2.696362 1.568594 0.000000 16 C 5.114041 5.056296 3.897941 2.589579 1.478079 17 C 5.829828 5.736911 4.983531 3.819726 2.449178 18 C 6.391362 5.868027 5.300523 4.368465 2.816441 19 C 5.870423 4.958934 4.503418 3.885668 2.438438 20 C 4.940318 3.920609 3.176361 2.672754 1.468488 21 C 5.499520 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616973 2.687318 23 C 8.503035 8.397543 6.064570 4.789233 4.902417 24 C 8.808488 8.382390 6.025016 4.833168 4.740240 25 C 10.210791 9.654774 7.302043 6.185059 5.971858 26 C 11.291936 10.882152 8.500265 7.339173 7.180172 27 C 12.584530 12.072424 9.698301 8.585112 8.353681 28 C 12.902375 12.175162 9.860190 8.844148 8.506501 29 C 11.976987 11.099670 8.855898 7.920904 7.521916 30 C 10.613108 9.796618 7.529094 6.552897 6.196947 31 C 14.298765 13.510438 11.216706 10.236577 9.861798 32 H 1.080594 3.137306 4.464566 4.891816 5.498693 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195159 5.484124 4.174891 2.766663 2.218303 35 H 7.446410 6.914750 6.345709 5.379092 3.814333 36 H 5.972232 4.901544 2.750710 2.174615 2.208851 37 H 9.268471 9.315106 7.001846 5.728342 5.882285 38 H 11.217462 11.003561 8.619540 7.404041 7.348670 39 H 13.432251 13.013718 10.622402 9.482050 9.285698 40 H 12.407172 11.372981 9.224459 8.393376 7.923693 41 H 9.941886 8.980679 6.798025 5.919329 5.502476 42 H 4.148824 2.668360 1.085107 2.174893 2.908685 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663990 2.647629 22 C 3.118191 4.180240 4.713455 4.635760 3.879627 23 C 4.785092 5.671961 6.422384 6.699597 6.157466 24 C 4.860977 5.630504 6.082363 6.238048 5.773448 25 C 6.105747 6.701439 6.967935 7.142135 6.826921 26 C 7.152691 7.720113 8.096537 8.395819 8.116394 27 C 8.357585 8.823720 9.067685 9.361405 9.172609 28 C 8.656124 9.037600 9.059767 9.245442 9.128776 29 C 7.821280 8.191684 8.072502 8.129004 8.010087 30 C 6.520174 6.991733 6.969025 7.002017 6.781313 31 C 10.015457 10.325190 10.264044 10.451486 10.404219 32 H 5.661058 6.307462 6.994126 6.625294 5.796134 33 H 5.513199 6.101505 5.983732 4.897223 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324076 36 H 3.477681 4.397862 4.405514 3.727518 2.718331 37 H 5.621235 6.458016 7.295522 7.673836 7.171087 38 H 7.187383 7.815142 8.372974 8.753610 8.424266 39 H 9.204267 9.662400 9.977047 10.338303 10.159101 40 H 8.325707 8.618172 8.322423 8.283575 8.230983 41 H 5.995493 6.456707 6.291184 6.174295 5.936795 42 H 4.305100 5.236831 5.259048 4.253085 2.952708 43 H 4.680180 5.869720 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342092 9.051071 9.478485 10.911181 33 H 5.010079 6.458023 8.786663 8.608773 9.785532 34 H 2.951544 3.071607 4.320596 4.694564 6.028814 35 H 4.933436 5.378259 6.852942 6.430184 7.136760 36 H 1.084755 2.125741 4.475431 3.908255 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852584 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207069 7.351736 43 H 3.058581 4.074475 6.036183 6.089142 7.363546 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247121 13.642960 12.775563 11.401232 33 H 11.073783 12.194121 12.174523 11.022692 9.774932 34 H 6.933393 8.210293 8.679331 7.984189 6.664335 35 H 8.200493 9.058947 8.984188 8.029334 7.051831 36 H 6.271359 7.330505 7.305546 6.206325 4.917086 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740910 9.748196 8.641260 7.375069 43 H 8.490025 9.696157 9.919881 8.982749 7.668546 31 32 33 34 35 31 C 0.000000 32 H 15.053531 0.000000 33 H 13.461289 4.166537 0.000000 34 H 10.069493 5.609529 6.086296 0.000000 35 H 10.102787 8.014944 6.976097 4.187844 0.000000 36 H 8.619631 6.899851 4.881124 3.960583 5.188716 37 H 6.628215 9.737437 9.759311 5.031195 7.670951 38 H 4.579060 11.772574 11.295525 6.808478 8.527320 39 H 2.673689 14.051950 13.176451 8.977376 9.943068 40 H 2.673786 13.254283 11.195583 8.607849 8.223936 41 H 4.593419 10.782269 8.884583 6.286289 6.424041 42 H 11.050805 5.198769 2.576540 4.790043 6.250706 43 H 11.275488 4.796829 3.545799 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334082 4.693355 2.450719 0.000000 40 H 6.514879 6.336638 4.950989 4.298106 0.000000 41 H 4.098324 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882820 10.717901 8.887704 43 H 3.195252 6.906436 8.553824 10.580866 9.396843 41 42 43 41 H 0.000000 42 H 6.536436 0.000000 43 H 7.011871 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637705 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4804738321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000025 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2868 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3253 1785. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000052 -0.000000496 2 9 0.000000553 0.000001883 -0.000000486 3 9 0.000001332 -0.000000138 0.000000700 4 8 -0.000000364 -0.000000082 -0.000000347 5 1 -0.000000420 0.000000100 -0.000000171 6 7 0.000000941 0.000000069 0.000000321 7 7 -0.000000016 -0.000000074 0.000000194 8 7 0.000000334 -0.000000399 0.000000179 9 7 -0.000000232 -0.000000217 -0.000000023 10 7 -0.000000778 -0.000000374 0.000000324 11 6 0.000000485 0.000000159 0.000000352 12 6 0.000000906 -0.000000503 0.000000588 13 6 0.000000306 -0.000000658 0.000000386 14 6 -0.000000016 -0.000000087 0.000000168 15 6 0.000000587 0.000000276 0.000000024 16 6 0.000000439 0.000000953 -0.000000155 17 6 0.000000789 0.000001258 -0.000000170 18 6 0.000001269 0.000001346 0.000000098 19 6 0.000001590 0.000000819 0.000000385 20 6 0.000001056 0.000000205 0.000000471 21 6 -0.000000000 -0.000000188 0.000000163 22 6 -0.000000213 -0.000000149 -0.000000119 23 6 -0.000001119 0.000000001 -0.000000605 24 6 -0.000000741 -0.000000159 -0.000000285 25 6 -0.000000718 -0.000000237 -0.000000263 26 6 -0.000001146 -0.000000212 -0.000000484 27 6 -0.000001192 -0.000000148 -0.000000360 28 6 -0.000000687 -0.000000362 -0.000000127 29 6 -0.000000268 -0.000000551 0.000000211 30 6 -0.000000288 -0.000000419 0.000000048 31 6 -0.000000567 -0.000000965 -0.000000682 32 1 0.000000207 0.000000387 -0.000000026 33 1 0.000001208 -0.000000619 0.000000863 34 1 -0.000000084 0.000001016 -0.000000449 35 1 0.000001498 0.000001564 0.000000145 36 1 0.000000308 -0.000000545 0.000000396 37 1 -0.000001580 0.000000153 -0.000000847 38 1 -0.000001562 0.000000009 -0.000000758 39 1 -0.000001529 -0.000000172 -0.000000721 40 1 0.000000129 -0.000000720 0.000000322 41 1 0.000000115 -0.000000521 0.000000265 42 1 0.000000577 -0.000000799 0.000000615 43 1 -0.000000119 -0.000000952 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000060 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 67 79 80 143 DE= -6.82D-12 DEPred=-1.75D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00041 0.00205 0.00290 0.00353 0.00759 Eigenvalues --- 0.01040 0.01302 0.01541 0.01620 0.01742 Eigenvalues --- 0.01840 0.01894 0.01957 0.01976 0.02075 Eigenvalues --- 0.02122 0.02134 0.02171 0.02197 0.02209 Eigenvalues --- 0.02220 0.02227 0.02235 0.02338 0.02375 Eigenvalues --- 0.02427 0.02525 0.02562 0.02634 0.02688 Eigenvalues --- 0.03017 0.03605 0.04099 0.05282 0.05305 Eigenvalues --- 0.05636 0.05885 0.06460 0.06569 0.07023 Eigenvalues --- 0.07486 0.08562 0.09229 0.10369 0.11938 Eigenvalues --- 0.12941 0.14169 0.14984 0.15844 0.15891 Eigenvalues --- 0.15941 0.16001 0.16012 0.16020 0.16077 Eigenvalues --- 0.16505 0.17685 0.19418 0.19805 0.21227 Eigenvalues --- 0.21910 0.22195 0.22730 0.22871 0.23895 Eigenvalues --- 0.24045 0.24257 0.24350 0.24735 0.24987 Eigenvalues --- 0.25130 0.25811 0.25981 0.26822 0.27852 Eigenvalues --- 0.29093 0.29492 0.30621 0.31084 0.32444 Eigenvalues --- 0.32971 0.33942 0.34430 0.35008 0.35078 Eigenvalues --- 0.35235 0.35371 0.35398 0.35426 0.35481 Eigenvalues --- 0.35487 0.35558 0.35644 0.35713 0.35964 Eigenvalues --- 0.36042 0.36114 0.37088 0.40576 0.42678 Eigenvalues --- 0.42771 0.42998 0.44464 0.46017 0.46455 Eigenvalues --- 0.46651 0.47602 0.48001 0.48547 0.49304 Eigenvalues --- 0.50124 0.50902 0.51891 0.52821 0.53445 Eigenvalues --- 0.54769 0.56099 0.56431 0.59870 0.60715 Eigenvalues --- 0.64847 0.69057 1.37455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.66322603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81571 0.18429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 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0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D5 -0.81329 0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00001 -0.00001 1.73280 D7 2.95374 -0.00000 0.00000 -0.00001 -0.00001 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 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-0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08940 -0.00000 -0.00000 0.00001 0.00001 -0.08939 D76 3.02495 0.00000 -0.00000 0.00002 0.00002 3.02497 D77 1.24999 0.00000 -0.00000 0.00001 0.00001 1.25000 D78 -1.91884 0.00000 -0.00000 0.00001 0.00001 -1.91883 D79 -2.68622 -0.00000 -0.00000 0.00001 0.00001 -2.68621 D80 0.42813 0.00000 -0.00000 0.00001 0.00001 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13878 -0.00000 -0.00001 -0.00000 -0.00001 3.13877 D86 -0.00283 -0.00000 -0.00001 -0.00000 -0.00001 -0.00284 D87 -0.00367 -0.00000 -0.00001 -0.00000 -0.00001 -0.00367 D88 3.13791 0.00000 -0.00001 0.00000 -0.00001 3.13791 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.816878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736400 5.274834 7.320918 2 9 0 -1.123065 7.876751 3.772112 3 9 0 3.835483 9.718898 3.966020 4 8 0 3.139527 5.676846 4.877752 5 1 0 3.375768 5.429610 3.957699 6 7 0 5.315256 7.409280 0.968790 7 7 0 4.492623 6.003549 2.517644 8 7 0 4.995974 7.113689 3.109385 9 7 0 2.017744 7.547265 8.472105 10 7 0 -0.450940 9.375545 15.436316 11 6 0 4.704431 6.230979 1.235753 12 6 0 5.476658 7.937758 2.169076 13 6 0 4.934624 7.259140 4.554449 14 6 0 3.531356 6.986403 5.059810 15 6 0 2.381312 8.044120 4.921550 16 6 0 1.045415 7.519549 4.568107 17 6 0 0.091960 8.346659 4.105575 18 6 0 0.284436 9.777040 4.191860 19 6 0 1.559796 10.217605 4.181918 20 6 0 2.589974 9.395355 4.385749 21 6 0 3.041195 7.614146 6.291958 22 6 0 2.292255 6.927072 7.364078 23 6 0 1.092800 5.481148 8.897049 24 6 0 1.334496 6.743304 9.357976 25 6 0 0.942934 7.293604 10.668791 26 6 0 0.244901 6.523216 11.605660 27 6 0 -0.115711 7.053208 12.831464 28 6 0 0.219797 8.374864 13.142182 29 6 0 0.916772 9.154794 12.215422 30 6 0 1.272248 8.614008 10.991742 31 6 0 -0.151411 8.928556 14.411431 32 1 0 4.408234 5.522837 0.475171 33 1 0 5.924545 8.893005 2.399436 34 1 0 0.838237 6.466213 4.697960 35 1 0 -0.579215 10.397432 4.425225 36 1 0 3.648564 8.419285 6.691394 37 1 0 0.584117 4.666015 9.389184 38 1 0 -0.023128 5.497374 11.381857 39 1 0 -0.656258 6.448293 13.550017 40 1 0 1.176626 10.179041 12.456506 41 1 0 1.812080 9.211769 10.268487 42 1 0 5.280227 8.255181 4.811197 43 1 0 5.595962 6.520757 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124689 4.313861 0.981546 0.000000 6 N 7.596947 7.037694 4.062937 4.797406 4.076062 7 N 5.585628 6.051324 4.041465 2.740021 1.910636 8 N 5.634113 6.201944 2.977865 2.939054 2.486127 9 N 2.562875 5.662435 5.322120 4.204312 5.168032 10 N 9.352004 11.779295 12.249857 11.749685 12.726852 11 C 6.837592 6.565165 4.513868 4.002517 3.133134 12 C 6.900882 6.791892 3.015779 4.232119 3.728769 13 C 4.671130 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618588 2.337415 3.603348 2.806552 3.189199 17 C 4.741174 1.344730 3.989546 4.124539 4.394820 18 C 5.671778 2.401738 3.558695 5.043171 5.339598 19 C 5.857943 3.584032 2.339673 4.857800 5.125712 20 C 5.130546 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075685 7.056619 4.514658 5.441670 24 C 2.543135 6.206946 6.646975 4.946502 5.920775 25 C 3.989144 7.223060 7.692595 6.401176 7.377799 26 C 4.705533 8.066465 9.026004 7.372920 8.336043 27 C 6.079395 9.152314 10.065482 8.703591 9.673170 28 C 6.767377 9.478903 9.953972 9.170874 10.148370 29 C 6.299369 8.779739 8.768679 8.418918 9.386888 30 C 4.984021 7.642260 7.559876 7.035235 8.002684 31 C 8.196883 10.735246 11.208326 10.596930 11.574288 32 H 7.352853 6.856092 5.488260 4.584326 3.633548 33 H 7.406262 7.251609 2.738698 4.923622 4.573790 34 H 3.017614 2.587183 4.483211 2.439541 2.839295 35 H 6.323616 2.660106 4.490082 6.026421 6.367082 36 H 3.733664 5.620053 3.025160 3.327069 4.060254 37 H 2.444614 6.691397 8.094054 5.282511 6.154464 38 H 4.431330 8.048572 9.365083 7.234499 8.165489 39 H 6.775212 9.892716 11.078158 9.497963 10.455024 40 H 7.123121 9.274040 8.908962 9.031072 9.981135 41 H 4.918673 7.252602 6.638706 6.581628 7.521695 42 H 5.266867 6.498082 2.223528 3.351841 3.512731 43 H 4.665766 6.966125 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697915 14.237319 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963403 3.794777 3.314529 3.603538 10.970627 16 C 5.585587 4.287877 4.230781 4.023355 11.126625 17 C 6.164489 5.232353 5.153830 4.838828 11.390305 18 C 6.426789 5.895003 5.519400 5.128035 11.275627 19 C 5.684572 5.397179 4.753098 5.074065 11.463578 20 C 4.800757 4.314422 3.553019 4.521193 11.461352 21 C 5.792188 4.352713 3.768341 2.409349 9.945693 22 C 7.090189 5.402077 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169171 2.303245 7.766047 24 C 9.309588 7.570413 7.251793 1.377661 6.860225 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045160 9.752336 3.743103 4.826375 27 C 13.051637 11.345194 10.984162 4.878497 3.505835 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201649 10.805738 10.184593 4.220037 3.506212 30 C 10.874597 9.433751 8.845827 2.835891 4.827375 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902524 4.280464 4.497730 4.099278 11.199932 35 H 7.457935 6.976289 6.602813 5.589712 11.059152 36 H 6.045343 4.895754 4.043623 2.567279 9.705361 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961049 9.810079 4.102910 5.626888 39 H 13.959576 12.182858 11.891059 5.843220 3.488421 40 H 12.520681 11.278810 10.552368 4.848626 3.489104 41 H 10.099781 8.806450 8.111219 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124136 43 H 4.151366 2.778092 2.083262 5.080776 12.382842 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143501 2.696361 1.568593 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478078 17 C 5.829826 5.736916 4.983531 3.819726 2.449179 18 C 6.391359 5.868031 5.300522 4.368464 2.816441 19 C 5.870417 4.958936 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397545 6.064572 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971849 26 C 11.291935 10.882156 8.500274 7.339174 7.180162 27 C 12.584528 12.072429 9.698313 8.585113 8.353669 28 C 12.902374 12.175168 9.860203 8.844150 8.506488 29 C 11.976986 11.099676 8.855910 7.920906 7.521905 30 C 10.613107 9.796623 7.529104 6.552899 6.196937 31 C 14.298763 13.510444 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195159 5.484128 4.174891 2.766663 2.218302 35 H 7.446407 6.914753 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882284 38 H 11.217460 11.003566 8.619549 7.404042 7.348661 39 H 13.432249 13.013723 10.622414 9.482051 9.285685 40 H 12.407171 11.372987 9.224471 8.393378 7.923681 41 H 9.941885 8.980685 6.798034 5.919331 5.502469 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118187 4.180236 4.713451 4.635758 3.879627 23 C 4.785087 5.671953 6.422378 6.699594 6.157464 24 C 4.860964 5.630485 6.082346 6.238037 5.773443 25 C 6.105727 6.701409 6.967905 7.142116 6.826911 26 C 7.152668 7.720079 8.096503 8.395797 8.116382 27 C 8.357557 8.823678 9.067642 9.361377 9.172594 28 C 8.656095 9.037556 9.059721 9.245412 9.128760 29 C 7.821254 8.191643 8.072459 8.128976 8.010072 30 C 6.520152 6.991699 6.968990 7.001994 6.781302 31 C 10.015424 10.325139 10.263991 10.451451 10.404201 32 H 5.661054 6.307458 6.994121 6.625286 5.796127 33 H 5.513205 6.101513 5.983739 4.897228 3.913715 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718331 37 H 5.621231 6.458010 7.295516 7.673833 7.171086 38 H 7.187361 7.815111 8.372944 8.753591 8.424256 39 H 9.204238 9.662356 9.977002 10.338274 10.159085 40 H 8.325680 8.618130 8.322378 8.283545 8.230968 41 H 5.995474 6.456679 6.291154 6.174275 5.936786 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010082 6.458026 8.786666 8.608777 9.785539 34 H 2.951543 3.071603 4.320590 4.694550 6.028794 35 H 4.933432 5.378252 6.852933 6.430161 7.136722 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474874 6.207074 7.351745 43 H 3.058583 4.074478 6.036187 6.089152 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925681 13.247116 13.642955 12.775559 11.401228 33 H 11.073790 12.194128 12.174532 11.022700 9.774939 34 H 6.933370 8.210266 8.679303 7.984164 6.664314 35 H 8.200449 9.058892 8.984127 8.029278 7.051785 36 H 6.271364 7.330511 7.305552 6.206332 4.917092 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632436 9.740923 9.748210 8.641274 7.375080 43 H 8.490044 9.696180 9.919905 8.982771 7.668565 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069462 5.609526 6.086302 0.000000 35 H 10.102719 8.014939 6.976104 4.187844 0.000000 36 H 8.619637 6.899850 4.881128 3.960582 5.188709 37 H 6.628214 9.737435 9.759313 5.031190 7.670943 38 H 4.579060 11.772570 11.295531 6.808456 8.527281 39 H 2.673688 14.051944 13.176458 8.977347 9.943011 40 H 2.673785 13.254279 11.195592 8.607824 8.223877 41 H 4.593419 10.782266 8.884590 6.286272 6.424001 42 H 11.050821 5.198768 2.576539 4.790043 6.250703 43 H 11.275515 4.796830 3.545795 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634706 2.242911 0.000000 39 H 8.334088 4.693355 2.450718 0.000000 40 H 6.514886 6.336638 4.950989 4.298106 0.000000 41 H 4.098329 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882829 10.717914 8.887718 43 H 3.195255 6.906439 8.553841 10.580889 9.396865 41 42 43 41 H 0.000000 42 H 6.536446 0.000000 43 H 7.011887 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812871856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000027 -0.000016 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1929. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1929. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3318 2636. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000959 0.000000150 -0.000000556 2 9 0.000000696 0.000001945 -0.000000472 3 9 0.000001281 -0.000000065 0.000000720 4 8 -0.000000430 0.000000052 -0.000000168 5 1 -0.000000345 0.000000119 -0.000000216 6 7 0.000000847 -0.000000194 0.000000706 7 7 0.000000042 -0.000000240 0.000000001 8 7 0.000000459 -0.000000325 0.000000527 9 7 -0.000000234 -0.000000246 -0.000000094 10 7 -0.000000664 -0.000000660 0.000000003 11 6 0.000000445 0.000000225 -0.000000022 12 6 0.000000916 -0.000000268 0.000000338 13 6 0.000000251 -0.000000599 0.000000462 14 6 0.000000085 -0.000000346 0.000000056 15 6 0.000000448 0.000000474 0.000000208 16 6 0.000000295 0.000000837 -0.000000203 17 6 0.000000697 0.000001356 -0.000000219 18 6 0.000001288 0.000001266 0.000000138 19 6 0.000001519 0.000000680 0.000000474 20 6 0.000001133 0.000000367 0.000000309 21 6 0.000000141 -0.000000240 0.000000174 22 6 -0.000000436 -0.000000148 -0.000000094 23 6 -0.000001215 0.000000006 -0.000000585 24 6 -0.000000701 -0.000000152 -0.000000296 25 6 -0.000000730 -0.000000257 -0.000000246 26 6 -0.000001247 -0.000000163 -0.000000478 27 6 -0.000001125 -0.000000267 -0.000000510 28 6 -0.000000707 -0.000000423 -0.000000082 29 6 -0.000000266 -0.000000592 0.000000087 30 6 -0.000000232 -0.000000366 0.000000099 31 6 -0.000000637 -0.000000533 -0.000000265 32 1 0.000000238 0.000000349 -0.000000012 33 1 0.000001239 -0.000000611 0.000000875 34 1 -0.000000083 0.000000938 -0.000000422 35 1 0.000001487 0.000001577 0.000000059 36 1 0.000000390 -0.000000553 0.000000397 37 1 -0.000001547 0.000000137 -0.000000809 38 1 -0.000001530 -0.000000014 -0.000000766 39 1 -0.000001493 -0.000000198 -0.000000669 40 1 0.000000124 -0.000000693 0.000000337 41 1 0.000000069 -0.000000517 0.000000247 42 1 0.000000616 -0.000000808 0.000000634 43 1 -0.000000126 -0.000000997 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000051 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 66 67 79 80 144 DE= -2.14D-11 DEPred=-4.82D-12 R= 4.44D+00 Trust test= 4.44D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00039 0.00205 0.00278 0.00332 0.00768 Eigenvalues --- 0.01036 0.01341 0.01546 0.01629 0.01824 Eigenvalues --- 0.01841 0.01915 0.01958 0.02022 0.02075 Eigenvalues --- 0.02123 0.02138 0.02171 0.02198 0.02209 Eigenvalues --- 0.02223 0.02229 0.02235 0.02347 0.02374 Eigenvalues --- 0.02425 0.02531 0.02570 0.02640 0.02809 Eigenvalues --- 0.03008 0.03637 0.04194 0.05267 0.05346 Eigenvalues --- 0.05627 0.05884 0.06462 0.06567 0.06974 Eigenvalues --- 0.07484 0.08551 0.09231 0.10435 0.12008 Eigenvalues --- 0.12928 0.14297 0.14944 0.15843 0.15895 Eigenvalues --- 0.15942 0.16002 0.16014 0.16035 0.16082 Eigenvalues --- 0.16518 0.17696 0.19367 0.19744 0.21232 Eigenvalues --- 0.21886 0.22186 0.22723 0.22860 0.23876 Eigenvalues --- 0.24045 0.24253 0.24379 0.24717 0.24985 Eigenvalues --- 0.25131 0.25835 0.25971 0.26791 0.27878 Eigenvalues --- 0.29044 0.29565 0.30635 0.31071 0.32429 Eigenvalues --- 0.32954 0.33931 0.34433 0.35000 0.35076 Eigenvalues --- 0.35234 0.35375 0.35400 0.35426 0.35479 Eigenvalues --- 0.35483 0.35557 0.35646 0.35720 0.35952 Eigenvalues --- 0.36042 0.36115 0.37147 0.40595 0.42688 Eigenvalues --- 0.42724 0.42843 0.44576 0.46021 0.46435 Eigenvalues --- 0.46681 0.47552 0.48104 0.48579 0.49275 Eigenvalues --- 0.50179 0.50884 0.51981 0.52785 0.53563 Eigenvalues --- 0.54753 0.56109 0.56432 0.59895 0.60733 Eigenvalues --- 0.64855 0.69213 1.38010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.83562232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26408 0.73592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00001 -0.00000 -0.00001 -0.08940 D76 3.02497 -0.00000 -0.00001 0.00000 -0.00001 3.02496 D77 1.25000 -0.00000 -0.00001 -0.00000 -0.00001 1.24999 D78 -1.91883 -0.00000 -0.00001 -0.00000 -0.00001 -1.91884 D79 -2.68621 0.00000 -0.00001 -0.00000 -0.00001 -2.68622 D80 0.42814 -0.00000 -0.00001 -0.00000 -0.00001 0.42813 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13877 0.00000 0.00001 -0.00000 0.00001 3.13878 D86 -0.00284 0.00000 0.00001 0.00000 0.00001 -0.00283 D87 -0.00367 0.00000 0.00001 0.00000 0.00001 -0.00367 D88 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D89 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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=-9.651858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736377 5.274842 7.320911 2 9 0 -1.123064 7.876745 3.772083 3 9 0 3.835480 9.718901 3.966022 4 8 0 3.139523 5.676849 4.877753 5 1 0 3.375770 5.429610 3.957702 6 7 0 5.315269 7.409277 0.968799 7 7 0 4.492633 6.003547 2.517652 8 7 0 4.995979 7.113689 3.109393 9 7 0 2.017734 7.547269 8.472103 10 7 0 -0.450906 9.375532 15.436335 11 6 0 4.704447 6.230975 1.235762 12 6 0 5.476664 7.937758 2.169085 13 6 0 4.934620 7.259144 4.554457 14 6 0 3.531350 6.986406 5.059811 15 6 0 2.381305 8.044122 4.921544 16 6 0 1.045412 7.519548 4.568094 17 6 0 0.091958 8.346657 4.105554 18 6 0 0.284432 9.777037 4.191837 19 6 0 1.559791 10.217604 4.181902 20 6 0 2.589968 9.395356 4.385742 21 6 0 3.041183 7.614150 6.291956 22 6 0 2.292240 6.927077 7.364075 23 6 0 1.092781 5.481155 8.897043 24 6 0 1.334484 6.743309 9.357974 25 6 0 0.942931 7.293606 10.668792 26 6 0 0.244904 6.523215 11.605664 27 6 0 -0.115699 7.053204 12.831473 28 6 0 0.219811 8.374859 13.142192 29 6 0 0.916779 9.154792 12.215429 30 6 0 1.272247 8.614008 10.991745 31 6 0 -0.151386 8.928548 14.411445 32 1 0 4.408256 5.522829 0.475181 33 1 0 5.924547 8.893007 2.399445 34 1 0 0.838234 6.466212 4.697948 35 1 0 -0.579223 10.397428 4.425194 36 1 0 3.648549 8.419290 6.691393 37 1 0 0.584095 4.666023 9.389177 38 1 0 -0.023126 5.497374 11.381861 39 1 0 -0.656240 6.448287 13.550029 40 1 0 1.176636 10.179038 12.456513 41 1 0 1.812073 9.211772 10.268487 42 1 0 5.280222 8.255185 4.811204 43 1 0 5.595957 6.520762 5.014241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247902 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845953 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313863 0.981546 0.000000 6 N 7.596947 7.037689 4.062940 4.797406 4.076062 7 N 5.585629 6.051324 4.041470 2.740021 1.910636 8 N 5.634114 6.201943 2.977868 2.939054 2.486127 9 N 2.562875 5.662451 5.322119 4.204311 5.168032 10 N 9.352003 11.779343 12.249861 11.749684 12.726852 11 C 6.837592 6.565163 4.513873 4.002517 3.133134 12 C 6.900882 6.791888 3.015781 4.232118 3.728768 13 C 4.671133 6.139143 2.757675 2.414654 2.476555 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958653 16 C 3.618583 2.337415 3.603349 2.806552 3.189199 17 C 4.741169 1.344730 3.989546 4.124538 4.394820 18 C 5.671773 2.401738 3.558695 5.043171 5.339599 19 C 5.857939 3.584032 2.339673 4.857800 5.125713 20 C 5.130543 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874389 3.235869 2.400579 3.214484 22 C 1.743768 5.046639 4.660754 2.909081 3.875541 23 C 1.714927 6.075692 7.056618 4.514658 5.441671 24 C 2.543135 6.206963 6.646975 4.946501 5.920775 25 C 3.989144 7.223086 7.692596 6.401176 7.377799 26 C 4.705533 8.066497 9.026006 7.372919 8.336043 27 C 6.079395 9.152352 10.065484 8.703590 9.673170 28 C 6.767377 9.478943 9.953974 9.170873 10.148370 29 C 6.299369 8.779775 8.768680 8.418916 9.386887 30 C 4.984021 7.642289 7.559877 7.035234 8.002684 31 C 8.196883 10.735291 11.208329 10.596929 11.574288 32 H 7.352854 6.856091 5.488266 4.584327 3.633549 33 H 7.406262 7.251603 2.738698 4.923621 4.573789 34 H 3.017609 2.587183 4.483211 2.439540 2.839296 35 H 6.323612 2.660105 4.490082 6.026421 6.367082 36 H 3.733665 5.620055 3.025157 3.327068 4.060254 37 H 2.444614 6.691403 8.094053 5.282511 6.154465 38 H 4.431330 8.048601 9.365084 7.234499 8.165489 39 H 6.775212 9.892756 11.078161 9.497962 10.455024 40 H 7.123121 9.274076 8.908963 9.031070 9.981134 41 H 4.918673 7.252626 6.638706 6.581627 7.521695 42 H 5.266869 6.498081 2.223528 3.351841 3.512730 43 H 4.665769 6.966124 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149520 0.000000 10 N 15.697915 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200328 14.602164 13 C 3.608930 2.433198 1.453661 4.892770 12.324701 14 C 4.483031 2.890095 2.442431 3.774830 11.368313 15 C 4.963403 3.794780 3.314531 3.603543 10.970638 16 C 5.585586 4.287880 4.230781 4.023365 11.126648 17 C 6.164486 5.232355 5.153830 4.838842 11.390342 18 C 6.426787 5.895005 5.519400 5.128048 11.275667 19 C 5.684571 5.397182 4.753099 5.074074 11.463605 20 C 4.800758 4.314426 3.553021 4.521197 11.461366 21 C 5.792188 4.352714 3.768341 2.409349 9.945693 22 C 7.090188 5.402079 5.044536 1.299122 8.870240 23 C 9.187171 7.247656 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860225 25 C 10.640516 8.983637 8.579282 2.458656 5.385783 26 C 11.816794 10.045159 9.752333 3.743103 4.826375 27 C 13.051637 11.345193 10.984158 4.878497 3.505834 28 C 13.232064 11.694485 11.182995 5.072195 2.591197 29 C 12.201648 10.805737 10.184589 4.220037 3.506213 30 C 10.874596 9.433750 8.845824 2.835891 4.827376 31 C 14.590999 13.099041 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345160 14.520322 34 H 5.902522 4.280466 4.497730 4.099287 11.199955 35 H 7.457932 6.976291 6.602813 5.589729 11.059203 36 H 6.045342 4.895754 4.043622 2.567277 9.705356 37 H 10.040529 8.017699 8.055524 3.346330 7.734262 38 H 11.856884 9.961049 9.810077 4.102910 5.626888 39 H 13.959576 12.182858 11.891055 5.843220 3.488420 40 H 12.520680 11.278809 10.552364 4.848626 3.489105 41 H 10.099780 8.806449 8.111216 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954508 12.124125 43 H 4.151366 2.778091 2.083262 5.080769 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056297 3.897941 2.589579 1.478078 17 C 5.829826 5.736913 4.983530 3.819726 2.449179 18 C 6.391359 5.868028 5.300522 4.368464 2.816441 19 C 5.870419 4.958934 4.503416 3.885667 2.438438 20 C 4.940314 3.920609 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789232 4.902416 24 C 8.808488 8.382391 6.025018 4.833168 4.740238 25 C 10.210791 9.654776 7.302046 6.185059 5.971856 26 C 11.291935 10.882154 8.500268 7.339174 7.180169 27 C 12.584529 12.072426 9.698305 8.585112 8.353677 28 C 12.902375 12.175164 9.860194 8.844149 8.506497 29 C 11.976987 11.099673 8.855903 7.920905 7.521913 30 C 10.613107 9.796620 7.529097 6.552898 6.196944 31 C 14.298764 13.510440 11.216710 10.236578 9.861793 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484125 4.174891 2.766663 2.218302 35 H 7.446407 6.914750 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208851 37 H 9.268471 9.315107 7.001847 5.728342 5.882284 38 H 11.217461 11.003563 8.619543 7.404042 7.348667 39 H 13.432251 13.013720 10.622406 9.482050 9.285694 40 H 12.407172 11.372984 9.224463 8.393377 7.923689 41 H 9.941886 8.980682 6.798028 5.919330 5.502475 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663990 2.647629 22 C 3.118190 4.180240 4.713455 4.635760 3.879627 23 C 4.785090 5.671959 6.422382 6.699597 6.157465 24 C 4.860973 5.630498 6.082359 6.238045 5.773446 25 C 6.105741 6.701431 6.967927 7.142130 6.826918 26 C 7.152684 7.720103 8.096527 8.395813 8.116391 27 C 8.357576 8.823707 9.067672 9.361397 9.172605 28 C 8.656115 9.037587 9.059754 9.245434 9.128772 29 C 7.821272 8.191672 8.072489 8.128996 8.010083 30 C 6.520168 6.991723 6.969015 7.002011 6.781310 31 C 10.015447 10.325174 10.264028 10.451476 10.404214 32 H 5.661055 6.307459 6.994122 6.625289 5.796130 33 H 5.513201 6.101508 5.983734 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405513 3.727517 2.718331 37 H 5.621233 6.458014 7.295520 7.673835 7.171087 38 H 7.187376 7.815133 8.372966 8.753605 8.424263 39 H 9.204258 9.662387 9.977033 10.338294 10.159096 40 H 8.325699 8.618160 8.322410 8.283567 8.230979 41 H 5.995487 6.456699 6.291175 6.174290 5.936793 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342091 9.051071 9.478484 10.911180 33 H 5.010080 6.458025 8.786665 8.608775 9.785535 34 H 2.951544 3.071606 4.320594 4.694560 6.028808 35 H 4.933435 5.378257 6.852939 6.430178 7.136749 36 H 1.084755 2.125741 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207071 7.351739 43 H 3.058582 4.074477 6.036185 6.089146 7.363552 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642959 12.775562 11.401231 33 H 11.073786 12.194124 12.174527 11.022695 9.774935 34 H 6.933386 8.210285 8.679323 7.984181 6.664329 35 H 8.200480 9.058930 8.984169 8.029317 7.051817 36 H 6.271361 7.330507 7.305548 6.206328 4.917088 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740915 9.748201 8.641265 7.375073 43 H 8.490032 9.696166 9.919890 8.982757 7.668553 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069483 5.609527 6.086299 0.000000 35 H 10.102766 8.014940 6.976099 4.187844 0.000000 36 H 8.619632 6.899850 4.881126 3.960582 5.188713 37 H 6.628214 9.737436 9.759312 5.031193 7.670948 38 H 4.579060 11.772573 11.295527 6.808471 8.527309 39 H 2.673688 14.051948 13.176454 8.977366 9.943051 40 H 2.673785 13.254282 11.195587 8.607841 8.223918 41 H 4.593419 10.782268 8.884586 6.286284 6.424029 42 H 11.050810 5.198769 2.576540 4.790043 6.250704 43 H 11.275498 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634703 2.242911 0.000000 39 H 8.334084 4.693355 2.450718 0.000000 40 H 6.514881 6.336638 4.950989 4.298106 0.000000 41 H 4.098325 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882823 10.717906 8.887709 43 H 3.195254 6.906438 8.553830 10.580874 9.396851 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011877 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203053 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807748483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000018 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2563 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 0.000000066 -0.000000506 2 9 0.000000626 0.000001931 -0.000000446 3 9 0.000001272 -0.000000107 0.000000683 4 8 -0.000000408 0.000000007 -0.000000236 5 1 -0.000000384 0.000000103 -0.000000214 6 7 0.000000874 -0.000000039 0.000000443 7 7 0.000000062 -0.000000024 0.000000110 8 7 0.000000430 -0.000000414 0.000000325 9 7 -0.000000317 -0.000000221 -0.000000036 10 7 -0.000000740 -0.000000564 -0.000000029 11 6 0.000000358 0.000000118 0.000000171 12 6 0.000000930 -0.000000420 0.000000636 13 6 0.000000294 -0.000000636 0.000000371 14 6 0.000000047 -0.000000198 0.000000072 15 6 0.000000545 0.000000345 0.000000082 16 6 0.000000359 0.000000889 -0.000000207 17 6 0.000000728 0.000001312 -0.000000179 18 6 0.000001286 0.000001299 0.000000165 19 6 0.000001527 0.000000773 0.000000442 20 6 0.000001132 0.000000308 0.000000358 21 6 0.000000091 -0.000000228 0.000000154 22 6 -0.000000331 -0.000000154 -0.000000087 23 6 -0.000001144 0.000000025 -0.000000574 24 6 -0.000000715 -0.000000152 -0.000000298 25 6 -0.000000701 -0.000000264 -0.000000245 26 6 -0.000001178 -0.000000171 -0.000000515 27 6 -0.000001199 -0.000000306 -0.000000502 28 6 -0.000000704 -0.000000433 -0.000000189 29 6 -0.000000221 -0.000000523 0.000000059 30 6 -0.000000228 -0.000000439 0.000000064 31 6 -0.000000654 -0.000000596 -0.000000105 32 1 0.000000200 0.000000376 -0.000000046 33 1 0.000001252 -0.000000614 0.000000855 34 1 -0.000000087 0.000000965 -0.000000431 35 1 0.000001500 0.000001565 0.000000118 36 1 0.000000364 -0.000000546 0.000000405 37 1 -0.000001550 0.000000146 -0.000000828 38 1 -0.000001536 -0.000000002 -0.000000754 39 1 -0.000001539 -0.000000179 -0.000000679 40 1 0.000000118 -0.000000683 0.000000345 41 1 0.000000104 -0.000000524 0.000000271 42 1 0.000000600 -0.000000819 0.000000630 43 1 -0.000000126 -0.000000973 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000056 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 67 79 80 145 DE= 1.73D-11 DEPred=-9.65D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00043 0.00205 0.00294 0.00365 0.00779 Eigenvalues --- 0.01048 0.01336 0.01547 0.01629 0.01829 Eigenvalues --- 0.01840 0.01918 0.01958 0.02023 0.02075 Eigenvalues --- 0.02123 0.02139 0.02171 0.02198 0.02209 Eigenvalues --- 0.02223 0.02230 0.02235 0.02345 0.02376 Eigenvalues --- 0.02430 0.02530 0.02573 0.02640 0.02801 Eigenvalues --- 0.03026 0.03633 0.04186 0.05264 0.05345 Eigenvalues --- 0.05630 0.05888 0.06462 0.06568 0.06979 Eigenvalues --- 0.07485 0.08513 0.09232 0.10413 0.11989 Eigenvalues --- 0.12982 0.14245 0.14936 0.15845 0.15895 Eigenvalues --- 0.15942 0.16002 0.16014 0.16033 0.16088 Eigenvalues --- 0.16511 0.17700 0.19374 0.19764 0.21242 Eigenvalues --- 0.21881 0.22194 0.22724 0.22862 0.23875 Eigenvalues --- 0.24044 0.24255 0.24383 0.24708 0.24985 Eigenvalues --- 0.25145 0.25820 0.25968 0.26903 0.27889 Eigenvalues --- 0.29073 0.29574 0.30644 0.31065 0.32432 Eigenvalues --- 0.32960 0.33932 0.34436 0.35015 0.35078 Eigenvalues --- 0.35234 0.35373 0.35401 0.35429 0.35479 Eigenvalues --- 0.35481 0.35557 0.35651 0.35714 0.35951 Eigenvalues --- 0.36042 0.36114 0.37103 0.40587 0.42673 Eigenvalues --- 0.42706 0.42840 0.44551 0.46020 0.46478 Eigenvalues --- 0.46685 0.47545 0.48099 0.48569 0.49342 Eigenvalues --- 0.50266 0.50916 0.51968 0.52784 0.53481 Eigenvalues --- 0.54785 0.56117 0.56429 0.59884 0.60713 Eigenvalues --- 0.64853 0.69109 1.39207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.20681782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70161 0.29839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.04041 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00002 0.00002 -0.08937 D76 3.02496 0.00000 0.00000 0.00002 0.00003 3.02498 D77 1.24999 0.00000 0.00000 0.00002 0.00002 1.25001 D78 -1.91884 0.00000 0.00000 0.00002 0.00002 -1.91882 D79 -2.68622 0.00000 0.00000 0.00002 0.00002 -2.68620 D80 0.42813 0.00000 0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13878 -0.00000 -0.00000 0.00001 0.00001 3.13879 D86 -0.00283 -0.00000 -0.00000 0.00001 0.00001 -0.00282 D87 -0.00367 -0.00000 -0.00000 0.00002 0.00001 -0.00365 D88 3.13791 0.00000 -0.00000 0.00002 0.00002 3.13793 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.003198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736419 5.274824 7.320923 2 9 0 -1.123066 7.876774 3.772148 3 9 0 3.835493 9.718893 3.966019 4 8 0 3.139525 5.676843 4.877746 5 1 0 3.375762 5.429608 3.957691 6 7 0 5.315244 7.409279 0.968780 7 7 0 4.492610 6.003548 2.517633 8 7 0 4.995970 7.113684 3.109375 9 7 0 2.017752 7.547260 8.472104 10 7 0 -0.450976 9.375558 15.436295 11 6 0 4.704414 6.230981 1.235742 12 6 0 5.476654 7.937753 2.169067 13 6 0 4.934627 7.259131 4.554441 14 6 0 3.531361 6.986397 5.059807 15 6 0 2.381321 8.044121 4.921557 16 6 0 1.045419 7.519557 4.568122 17 6 0 0.091964 8.346675 4.105602 18 6 0 0.284449 9.777054 4.191892 19 6 0 1.559811 10.217611 4.181940 20 6 0 2.589986 9.395356 4.385759 21 6 0 3.041210 7.614138 6.291961 22 6 0 2.292268 6.927065 7.364080 23 6 0 1.092815 5.481141 8.897052 24 6 0 1.334505 6.743299 9.357976 25 6 0 0.942936 7.293602 10.668788 26 6 0 0.244921 6.523207 11.605665 27 6 0 -0.115700 7.053203 12.831465 28 6 0 0.219779 8.374869 13.142170 29 6 0 0.916736 9.154805 12.215402 30 6 0 1.272223 8.614015 10.991727 31 6 0 -0.151439 8.928565 14.411414 32 1 0 4.408210 5.522842 0.475160 33 1 0 5.924546 8.892997 2.399427 34 1 0 0.838237 6.466221 4.697973 35 1 0 -0.579198 10.397449 4.425267 36 1 0 3.648585 8.419272 6.691396 37 1 0 0.584132 4.666008 9.389187 38 1 0 -0.023085 5.497357 11.381873 39 1 0 -0.656233 6.448283 13.550025 40 1 0 1.176570 10.179060 12.456476 41 1 0 1.812040 9.211782 10.268465 42 1 0 5.280236 8.255169 4.811189 43 1 0 5.595966 6.520744 5.014214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247914 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845952 4.922574 4.201641 0.000000 5 H 3.744694 5.124695 4.313859 0.981546 0.000000 6 N 7.596947 7.037703 4.062933 4.797406 4.076062 7 N 5.585627 6.051331 4.041462 2.740020 1.910635 8 N 5.634111 6.201950 2.977862 2.939053 2.486126 9 N 2.562875 5.662412 5.322122 4.204313 5.168033 10 N 9.352004 11.779236 12.249855 11.749688 12.726853 11 C 6.837592 6.565175 4.513864 4.002517 3.133133 12 C 6.900882 6.791899 3.015776 4.232119 3.728768 13 C 4.671128 6.139146 2.757674 2.414654 2.476555 14 C 3.356180 4.910655 2.958953 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618594 2.337415 3.603348 2.806554 3.189202 17 C 4.741180 1.344730 3.989545 4.124541 4.394824 18 C 5.671783 2.401738 3.558695 5.043172 5.339601 19 C 5.857948 3.584032 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874385 3.235875 2.400579 3.214484 22 C 1.743768 5.046626 4.660759 2.909082 3.875541 23 C 1.714927 6.075675 7.056622 4.514658 5.441671 24 C 2.543135 6.206923 6.646977 4.946503 5.920776 25 C 3.989144 7.223025 7.692596 6.401178 7.377800 26 C 4.705533 8.066445 9.026007 7.372921 8.336044 27 C 6.079395 9.152283 10.065484 8.703592 9.673171 28 C 6.767377 9.478853 9.953971 9.170876 10.148371 29 C 6.299369 8.779676 8.768675 8.418920 9.386889 30 C 4.984022 7.642203 7.559873 7.035237 8.002686 31 C 8.196883 10.735190 11.208324 10.596932 11.574289 32 H 7.352853 6.856103 5.488255 4.584326 3.633547 33 H 7.406261 7.251615 2.738697 4.923622 4.573789 34 H 3.017620 2.587184 4.483210 2.439542 2.839299 35 H 6.323622 2.660106 4.490082 6.026422 6.367085 36 H 3.733662 5.620050 3.025167 3.327069 4.060254 37 H 2.444614 6.691388 8.094056 5.282511 6.154464 38 H 4.431330 8.048571 9.365088 7.234499 8.165489 39 H 6.775212 9.892694 11.078162 9.497964 10.455025 40 H 7.123121 9.273964 8.908956 9.031074 9.981136 41 H 4.918674 7.252533 6.638701 6.581631 7.521697 42 H 5.266864 6.498082 2.223529 3.351841 3.512730 43 H 4.665760 6.966128 3.798175 2.600941 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630513 6.149523 0.000000 10 N 15.697916 14.237322 13.665221 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602172 13 C 3.608930 2.433198 1.453661 4.892777 12.324721 14 C 4.483032 2.890094 2.442431 3.774831 11.368316 15 C 4.963403 3.794776 3.314529 3.603532 10.970614 16 C 5.585591 4.287880 4.230783 4.023341 11.126595 17 C 6.164496 5.232358 5.153834 4.838808 11.390259 18 C 6.426796 5.895007 5.519403 5.128015 11.275578 19 C 5.684576 5.397181 4.753099 5.074051 11.463544 20 C 4.800758 4.314421 3.553019 4.521187 11.461335 21 C 5.792189 4.352713 3.768341 2.409350 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870240 23 C 9.187171 7.247654 7.169171 2.303245 7.766047 24 C 9.309588 7.570413 7.251795 1.377661 6.860226 25 C 10.640517 8.983638 8.579287 2.458656 5.385783 26 C 11.816794 10.045160 9.752337 3.743103 4.826376 27 C 13.051638 11.345194 10.984164 4.878498 3.505835 28 C 13.232066 11.694488 11.183003 5.072195 2.591197 29 C 12.201649 10.805740 10.184599 4.220038 3.506212 30 C 10.874598 9.433753 8.845833 2.835891 4.827375 31 C 14.591000 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345165 14.520334 34 H 5.902528 4.280467 4.497732 4.099265 11.199905 35 H 7.457942 6.976294 6.602816 5.589689 11.059089 36 H 6.045343 4.895753 4.043622 2.567283 9.705367 37 H 10.040529 8.017697 8.055524 3.346330 7.734263 38 H 11.856884 9.961048 9.810078 4.102910 5.626889 39 H 13.959576 12.182858 11.891060 5.843220 3.488422 40 H 12.520682 11.278813 10.552376 4.848626 3.489104 41 H 10.099782 8.806453 8.111226 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124147 43 H 4.151366 2.778093 2.083262 5.080783 12.382861 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719054 4.143501 2.696360 1.568593 0.000000 16 C 5.114042 5.056303 3.897942 2.589579 1.478079 17 C 5.829833 5.736922 4.983532 3.819726 2.449179 18 C 6.391365 5.868036 5.300522 4.368464 2.816441 19 C 5.870420 4.958939 4.503415 3.885667 2.438437 20 C 4.940312 3.920610 3.176358 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871228 2.616973 2.687316 23 C 8.503033 8.397545 6.064572 4.789232 4.902415 24 C 8.808487 8.382394 6.025024 4.833170 4.740230 25 C 10.210790 9.654780 7.302056 6.185061 5.971842 26 C 11.291934 10.882158 8.500276 7.339175 7.180159 27 C 12.584528 12.072431 9.698317 8.585114 8.353663 28 C 12.902373 12.175172 9.860211 8.844152 8.506477 29 C 11.976986 11.099681 8.855922 7.920909 7.521889 30 C 10.613106 9.796627 7.529115 6.552901 6.196922 31 C 14.298763 13.510448 11.216729 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054637 4.431272 34 H 5.195162 5.484130 4.174892 2.766663 2.218302 35 H 7.446414 6.914759 6.345707 5.379090 3.814332 36 H 5.972232 4.901547 2.750711 2.174616 2.208852 37 H 9.268470 9.315107 7.001848 5.728341 5.882283 38 H 11.217460 11.003565 8.619547 7.404042 7.348663 39 H 13.432249 13.013725 10.622416 9.482052 9.285682 40 H 12.407171 11.372993 9.224486 8.393381 7.923661 41 H 9.941885 8.980690 6.798049 5.919334 5.502449 42 H 4.148823 2.668360 1.085107 2.174892 2.908682 43 H 3.893029 3.180725 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085122 3.663987 2.647630 22 C 3.118182 4.180228 4.713444 4.635753 3.879626 23 C 4.785083 5.671946 6.422371 6.699591 6.157464 24 C 4.860951 5.630466 6.082328 6.238025 5.773438 25 C 6.105709 6.701382 6.967877 7.142098 6.826903 26 C 7.152658 7.720063 8.096488 8.395788 8.116380 27 C 8.357543 8.823654 9.067618 9.361362 9.172588 28 C 8.656070 9.037516 9.059679 9.245383 9.128747 29 C 7.821220 8.191592 8.072403 8.128937 8.010053 30 C 6.520121 6.991652 6.968939 7.001959 6.781284 31 C 10.015397 10.325096 10.263945 10.451419 10.404186 32 H 5.661058 6.307465 6.994128 6.625289 5.796127 33 H 5.513207 6.101517 5.983743 4.897231 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405508 3.727515 2.718333 37 H 5.621227 6.458003 7.295510 7.673830 7.171086 38 H 7.187363 7.815111 8.372945 8.753593 8.424259 39 H 9.204228 9.662340 9.976986 10.338264 10.159082 40 H 8.325640 8.618068 8.322310 8.283496 8.230943 41 H 5.995435 6.456621 6.291089 6.174228 5.936761 42 H 4.305099 5.236830 5.259044 4.253080 2.952704 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010082 6.458027 8.786666 8.608779 9.785542 34 H 2.951542 3.071598 4.320585 4.694538 6.028777 35 H 4.933429 5.378244 6.852924 6.430139 7.136687 36 H 1.084755 2.125742 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474874 6.207078 7.351751 43 H 3.058582 4.074480 6.036188 6.089158 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247115 13.642953 12.775556 11.401226 33 H 11.073792 12.194131 12.174537 11.022707 9.774945 34 H 6.933360 8.210252 8.679280 7.984134 6.664286 35 H 8.200429 9.058862 8.984075 8.029208 7.051723 36 H 6.271366 7.330514 7.305557 6.206339 4.917099 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632438 9.740928 9.748220 8.641287 7.375092 43 H 8.490048 9.696188 9.919921 8.982793 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069436 5.609530 6.086304 0.000000 35 H 10.102660 8.014947 6.976108 4.187844 0.000000 36 H 8.619643 6.899850 4.881128 3.960580 5.188706 37 H 6.628214 9.737434 9.759314 5.031186 7.670936 38 H 4.579060 11.772570 11.295531 6.808457 8.527281 39 H 2.673688 14.051943 13.176460 8.977337 9.942990 40 H 2.673785 13.254275 11.195601 8.607788 8.223791 41 H 4.593419 10.782263 8.884598 6.286237 6.423923 42 H 11.050832 5.198768 2.576539 4.790043 6.250700 43 H 11.275533 4.796830 3.545794 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634705 2.242911 0.000000 39 H 8.334089 4.693355 2.450718 0.000000 40 H 6.514895 6.336638 4.950988 4.298106 0.000000 41 H 4.098340 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476198 8.882827 10.717917 8.887736 43 H 3.195253 6.906440 8.553837 10.580893 9.396893 41 42 43 41 H 0.000000 42 H 6.536463 0.000000 43 H 7.011913 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818344320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000016 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2758 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2850 1854. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000208 -0.000000567 2 9 0.000000579 0.000001877 -0.000000529 3 9 0.000001425 0.000000010 0.000000679 4 8 -0.000000446 0.000000080 -0.000000123 5 1 -0.000000353 0.000000075 -0.000000283 6 7 0.000000851 -0.000000265 0.000000696 7 7 0.000000104 -0.000000189 -0.000000032 8 7 0.000000491 -0.000000267 0.000000552 9 7 -0.000000193 -0.000000266 -0.000000074 10 7 -0.000000602 -0.000000753 -0.000000114 11 6 0.000000413 0.000000168 -0.000000096 12 6 0.000000890 -0.000000272 0.000000439 13 6 0.000000164 -0.000000622 0.000000461 14 6 0.000000127 -0.000000186 0.000000172 15 6 0.000000299 0.000000197 0.000000212 16 6 0.000000363 0.000000876 -0.000000190 17 6 0.000000911 0.000001482 -0.000000149 18 6 0.000001281 0.000001190 0.000000091 19 6 0.000001325 0.000000812 0.000000382 20 6 0.000001108 0.000000275 0.000000499 21 6 0.000000122 -0.000000231 0.000000082 22 6 -0.000000338 -0.000000162 -0.000000160 23 6 -0.000001193 0.000000005 -0.000000554 24 6 -0.000000753 -0.000000159 -0.000000298 25 6 -0.000000742 -0.000000263 -0.000000274 26 6 -0.000001264 -0.000000139 -0.000000476 27 6 -0.000001116 -0.000000138 -0.000000491 28 6 -0.000000715 -0.000000468 -0.000000045 29 6 -0.000000280 -0.000000656 0.000000201 30 6 -0.000000222 -0.000000382 0.000000099 31 6 -0.000000659 -0.000000455 -0.000000248 32 1 0.000000249 0.000000353 -0.000000016 33 1 0.000001240 -0.000000607 0.000000870 34 1 -0.000000087 0.000000988 -0.000000430 35 1 0.000001531 0.000001564 0.000000054 36 1 0.000000349 -0.000000528 0.000000391 37 1 -0.000001542 0.000000124 -0.000000804 38 1 -0.000001583 -0.000000020 -0.000000797 39 1 -0.000001526 -0.000000187 -0.000000693 40 1 0.000000169 -0.000000706 0.000000350 41 1 0.000000113 -0.000000520 0.000000249 42 1 0.000000624 -0.000000831 0.000000640 43 1 -0.000000112 -0.000001009 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000657 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 0.000000087 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 66 67 79 80 146 DE= -9.09D-13 DEPred=-2.00D-11 R= 4.54D-02 Trust test= 4.54D-02 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00039 0.00190 0.00212 0.00350 0.00746 Eigenvalues --- 0.00970 0.01139 0.01533 0.01623 0.01668 Eigenvalues --- 0.01840 0.01884 0.01958 0.01965 0.02073 Eigenvalues --- 0.02121 0.02134 0.02170 0.02198 0.02208 Eigenvalues --- 0.02213 0.02227 0.02235 0.02326 0.02357 Eigenvalues --- 0.02420 0.02505 0.02550 0.02594 0.02666 Eigenvalues --- 0.02965 0.03555 0.04041 0.05255 0.05326 Eigenvalues --- 0.05617 0.05912 0.06450 0.06571 0.06919 Eigenvalues --- 0.07480 0.08549 0.09283 0.10243 0.11825 Eigenvalues --- 0.12767 0.14064 0.14947 0.15841 0.15881 Eigenvalues --- 0.15942 0.15992 0.16004 0.16023 0.16063 Eigenvalues --- 0.16485 0.17711 0.19379 0.19785 0.21215 Eigenvalues --- 0.21823 0.22145 0.22779 0.22839 0.23874 Eigenvalues --- 0.24015 0.24123 0.24323 0.24754 0.24987 Eigenvalues --- 0.25074 0.25905 0.25940 0.26383 0.27683 Eigenvalues --- 0.28803 0.29221 0.30470 0.31028 0.32438 Eigenvalues --- 0.32934 0.33947 0.34411 0.34993 0.35071 Eigenvalues --- 0.35236 0.35311 0.35389 0.35422 0.35479 Eigenvalues --- 0.35514 0.35554 0.35640 0.35724 0.35935 Eigenvalues --- 0.36041 0.36118 0.37394 0.40677 0.42654 Eigenvalues --- 0.42695 0.42791 0.45619 0.45994 0.46273 Eigenvalues --- 0.46643 0.47547 0.47902 0.48516 0.49112 Eigenvalues --- 0.49992 0.50833 0.51909 0.52771 0.54254 Eigenvalues --- 0.54801 0.56067 0.56431 0.59803 0.60979 Eigenvalues --- 0.64863 0.70724 1.42880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.11235155D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00289 1.00289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 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-2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00001 0.00001 1.18739 D58 -2.08268 -0.00000 -0.00001 0.00002 0.00001 -2.08268 D59 -0.21595 -0.00000 -0.00000 0.00001 0.00001 -0.21594 D60 -2.56736 -0.00000 -0.00000 0.00001 0.00001 -2.56735 D61 2.31308 -0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69839 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00002 0.00006 0.00004 -0.08933 D76 3.02498 -0.00000 -0.00003 0.00007 0.00004 3.02502 D77 1.25001 -0.00000 -0.00002 0.00006 0.00004 1.25005 D78 -1.91882 -0.00000 -0.00002 0.00006 0.00004 -1.91878 D79 -2.68620 -0.00000 -0.00002 0.00005 0.00003 -2.68617 D80 0.42815 -0.00000 -0.00002 0.00006 0.00004 0.42819 D81 0.00521 0.00000 0.00000 -0.00001 -0.00001 0.00520 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00001 3.13969 D84 -0.00109 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D85 3.13879 -0.00000 -0.00001 -0.00007 -0.00008 3.13871 D86 -0.00282 -0.00000 -0.00001 -0.00006 -0.00007 -0.00289 D87 -0.00365 -0.00000 -0.00001 -0.00006 -0.00007 -0.00373 D88 3.13793 -0.00000 -0.00002 -0.00005 -0.00007 3.13786 D89 3.14157 -0.00000 -0.00000 0.00001 0.00000 3.14158 D90 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 -0.00000 -0.00001 -0.00001 3.14159 D93 -3.14136 0.00000 0.00000 -0.00001 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00001 -0.00000 0.00013 D95 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14147 D99 3.14141 -0.00000 0.00000 0.00001 0.00001 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00012 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.328721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736526 5.274791 7.320960 2 9 0 -1.123074 7.876769 3.772258 3 9 0 3.835491 9.718883 3.966008 4 8 0 3.139550 5.676834 4.877747 5 1 0 3.375759 5.429608 3.957682 6 7 0 5.315192 7.409298 0.968743 7 7 0 4.492564 6.003568 2.517601 8 7 0 4.995952 7.113691 3.109342 9 7 0 2.017789 7.547251 8.472109 10 7 0 -0.451105 9.375600 15.436229 11 6 0 4.704347 6.231008 1.235708 12 6 0 5.476633 7.937759 2.169031 13 6 0 4.934642 7.259128 4.554410 14 6 0 3.531386 6.986389 5.059805 15 6 0 2.381342 8.044110 4.921576 16 6 0 1.045432 7.519547 4.568174 17 6 0 0.091966 8.346667 4.105681 18 6 0 0.284454 9.777046 4.191967 19 6 0 1.559816 10.217605 4.181986 20 6 0 2.589994 9.395345 4.385777 21 6 0 3.041256 7.614125 6.291968 22 6 0 2.292330 6.927047 7.364096 23 6 0 1.092907 5.481112 8.897081 24 6 0 1.334555 6.743285 9.357987 25 6 0 0.942953 7.293599 10.668784 26 6 0 0.244869 6.523227 11.605630 27 6 0 -0.115788 7.053234 12.831414 28 6 0 0.219724 8.374888 13.142135 29 6 0 0.916749 9.154802 12.215399 30 6 0 1.272271 8.614001 10.991739 31 6 0 -0.151535 8.928597 14.411361 32 1 0 4.408116 5.522879 0.475127 33 1 0 5.924546 8.892994 2.399391 34 1 0 0.838252 6.466213 4.698031 35 1 0 -0.579188 10.397441 4.425362 36 1 0 3.648634 8.419260 6.691396 37 1 0 0.584246 4.665972 9.389227 38 1 0 -0.023170 5.497389 11.381821 39 1 0 -0.656377 6.448333 13.549947 40 1 0 1.176607 10.179047 12.456485 41 1 0 1.812139 9.211750 10.268501 42 1 0 5.280254 8.255165 4.811158 43 1 0 5.595991 6.520739 5.014165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247942 0.000000 3 F 5.950740 5.293231 0.000000 4 O 2.845945 4.922580 4.201639 0.000000 5 H 3.744688 5.124693 4.313850 0.981547 0.000000 6 N 7.596948 7.037719 4.062917 4.797411 4.076067 7 N 5.585617 6.051317 4.041434 2.740016 1.910633 8 N 5.634104 6.201954 2.977847 2.939055 2.486130 9 N 2.562875 5.662350 5.322122 4.204314 5.168031 10 N 9.352003 11.779060 12.249846 11.749690 12.726852 11 C 6.837587 6.565170 4.513837 4.002518 3.133135 12 C 6.900882 6.791922 3.015771 4.232125 3.728775 13 C 4.671117 6.139151 2.757671 2.414654 2.476559 14 C 3.356175 4.910658 2.958953 1.378990 1.913755 15 C 3.720478 3.691866 2.415062 2.486121 2.958644 16 C 3.618614 2.337416 3.603347 2.806557 3.189196 17 C 4.741204 1.344730 3.989545 4.124544 4.394819 18 C 5.671808 2.401738 3.558694 5.043174 5.339594 19 C 5.857968 3.584033 2.339672 4.857803 5.125707 20 C 5.130563 4.058246 1.353567 3.790960 4.065435 21 C 2.869430 4.874379 3.235878 2.400580 3.214482 22 C 1.743768 5.046609 4.660762 2.909081 3.875539 23 C 1.714926 6.075653 7.056625 4.514654 5.441666 24 C 2.543135 6.206859 6.646977 4.946502 5.920773 25 C 3.989144 7.222924 7.692594 6.401178 7.377797 26 C 4.705532 8.066292 9.025996 7.372921 8.336041 27 C 6.079394 9.152112 10.065472 8.703593 9.673168 28 C 6.767375 9.478704 9.953964 9.170878 10.148369 29 C 6.299369 8.779572 8.768677 8.418922 9.386889 30 C 4.984022 7.642127 7.559879 7.035239 8.002685 31 C 8.196881 10.735025 11.208316 10.596934 11.574287 32 H 7.352848 6.856087 5.488224 4.584324 3.633546 33 H 7.406263 7.251650 2.738710 4.923630 4.573797 34 H 3.017637 2.587185 4.483210 2.439548 2.839297 35 H 6.323651 2.660102 4.490082 6.026425 6.367079 36 H 3.733657 5.620042 3.025174 3.327070 4.060255 37 H 2.444615 6.691376 8.094061 5.282507 6.154459 38 H 4.431329 8.048397 9.365071 7.234499 8.165485 39 H 6.775210 9.892495 11.078144 9.497965 10.455021 40 H 7.123121 9.273879 8.908963 9.031077 9.981137 41 H 4.918674 7.252505 6.638716 6.581632 7.521697 42 H 5.266853 6.498086 2.223531 3.351842 3.512733 43 H 4.665742 6.966131 3.798173 2.600939 2.690009 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197097 6.630508 6.149529 0.000000 10 N 15.697919 14.237324 13.665240 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830428 15.431200 12 C 1.321373 2.197951 1.339525 7.200340 14.602192 13 C 3.608930 2.433199 1.453662 4.892792 12.324760 14 C 4.483035 2.890086 2.442430 3.774833 11.368322 15 C 4.963401 3.794755 3.314522 3.603516 10.970576 16 C 5.585598 4.287862 4.230782 4.023302 11.126508 17 C 6.164505 5.232339 5.153834 4.838756 11.390125 18 C 6.426797 5.894983 5.519398 5.127967 11.275443 19 C 5.684572 5.397156 4.753091 5.074021 11.463453 20 C 4.800750 4.314395 3.553008 4.521171 11.461290 21 C 5.792190 4.352704 3.768339 2.409351 9.945697 22 C 7.090191 5.402070 5.044536 1.299122 8.870241 23 C 9.187172 7.247647 7.169170 2.303246 7.766046 24 C 9.309589 7.570408 7.251799 1.377661 6.860225 25 C 10.640519 8.983635 8.579297 2.458657 5.385783 26 C 11.816795 10.045159 9.752351 3.743103 4.826376 27 C 13.051639 11.345195 10.984181 4.878498 3.505835 28 C 13.232068 11.694488 11.183019 5.072195 2.591197 29 C 12.201654 10.805740 10.184611 4.220038 3.506212 30 C 10.874602 9.433751 8.845841 2.835892 4.827375 31 C 14.591002 13.099045 12.550942 6.472155 1.157544 32 H 2.150586 2.099975 3.132942 8.588567 16.195372 33 H 2.149284 3.226968 2.128904 7.345181 14.520364 34 H 5.902541 4.280457 4.497737 4.099222 11.199815 35 H 7.457943 6.976269 6.602811 5.589637 11.058922 36 H 6.045345 4.895748 4.043623 2.567293 9.705387 37 H 10.040529 8.017690 8.055522 3.346330 7.734261 38 H 11.856884 9.961047 9.810093 4.102910 5.626889 39 H 13.959577 12.182860 11.891079 5.843220 3.488422 40 H 12.520688 11.278813 10.552388 4.848627 3.489103 41 H 10.099787 8.806449 8.111231 2.457614 5.643982 42 H 3.934573 3.309161 2.068808 4.954532 12.124190 43 H 4.151364 2.778102 2.083264 5.080810 12.382932 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070646 3.611878 1.516225 0.000000 15 C 4.719038 4.143506 2.696358 1.568592 0.000000 16 C 5.114032 5.056316 3.897943 2.589580 1.478078 17 C 5.829822 5.736938 4.983534 3.819728 2.449178 18 C 6.391347 5.868047 5.300521 4.368464 2.816440 19 C 5.870399 4.958945 4.503414 3.885667 2.438438 20 C 4.940289 3.920613 3.176356 2.672752 1.468487 21 C 5.499514 4.799418 2.594232 1.467143 1.580616 22 C 6.622646 6.176571 3.871231 2.616972 2.687314 23 C 8.503028 8.397549 6.064574 4.789230 4.902414 24 C 8.808481 8.382402 6.025037 4.833170 4.740216 25 C 10.210784 9.654792 7.302078 6.185064 5.971820 26 C 11.291927 10.882171 8.500307 7.339178 7.180123 27 C 12.584521 12.072447 9.698352 8.585118 8.353624 28 C 12.902367 12.175187 9.860243 8.844156 8.506444 29 C 11.976982 11.099696 8.855947 7.920913 7.521869 30 C 10.613103 9.796639 7.529133 6.552905 6.196910 31 C 14.298756 13.510466 11.216764 10.236585 9.861734 32 H 1.080594 3.137306 4.464566 4.891808 5.498666 33 H 3.151065 1.079891 2.879850 4.054647 4.431288 34 H 5.195161 5.484148 4.174896 2.766665 2.218301 35 H 7.446395 6.914769 6.345706 5.379090 3.814333 36 H 5.972229 4.901552 2.750715 2.174617 2.208853 37 H 9.268465 9.315110 7.001847 5.728339 5.882285 38 H 11.217452 11.003578 8.619580 7.404044 7.348621 39 H 13.432241 13.013741 10.622456 9.482056 9.285636 40 H 12.407168 11.373008 9.224508 8.393386 7.923648 41 H 9.941883 8.980700 6.798057 5.919337 5.502452 42 H 4.148822 2.668360 1.085107 2.174893 2.908681 43 H 3.893034 3.180720 1.092691 2.116956 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773670 2.379247 1.349348 0.000000 20 C 2.436711 2.723660 2.344946 1.333757 0.000000 21 C 2.638887 3.743633 4.085118 3.663986 2.647631 22 C 3.118171 4.180214 4.713434 4.635749 3.879625 23 C 4.785071 5.671931 6.422362 6.699589 6.157464 24 C 4.860914 5.630416 6.082284 6.237999 5.773424 25 C 6.105653 6.701303 6.967804 7.142050 6.826878 26 C 7.152576 7.719945 8.096375 8.395713 8.116339 27 C 8.357453 8.823523 9.067490 9.361277 9.172542 28 C 8.655993 9.037402 9.059566 9.245308 9.128709 29 C 7.821168 8.191513 8.072326 8.128888 8.010031 30 C 6.520082 6.991594 6.968885 7.001926 6.781271 31 C 10.015312 10.324969 10.263818 10.451334 10.404143 32 H 5.661039 6.307444 6.994099 6.625259 5.796097 33 H 5.513232 6.101548 5.983771 4.897255 3.913735 34 H 1.081342 2.108063 3.394762 3.854854 3.427233 35 H 3.307878 2.181357 1.088687 2.160304 3.324076 36 H 3.477674 4.397850 4.405501 3.727512 2.718335 37 H 5.621222 6.457996 7.295510 7.673834 7.171089 38 H 7.187268 7.814976 8.372818 8.753508 8.424211 39 H 9.204124 9.662187 9.976837 10.338164 10.159027 40 H 8.325599 8.618004 8.322247 8.283458 8.230929 41 H 5.995424 6.456603 6.291076 6.174227 5.936767 42 H 4.305101 5.236832 5.259044 4.253080 2.952704 43 H 4.680182 5.869723 6.284263 5.536248 4.206453 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424745 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864374 3.588334 2.539001 1.474580 0.000000 26 C 6.102855 4.727131 3.023476 2.507536 1.399454 27 C 7.283260 5.975493 4.405847 3.776806 2.419850 28 C 7.447455 6.306954 5.211225 4.269046 2.794586 29 C 6.478753 5.512735 4.953611 3.762284 2.420079 30 C 5.120245 4.128695 3.772897 2.484472 1.398647 31 C 8.823054 7.722863 6.621259 5.702687 4.228239 32 H 6.330661 7.342080 9.051059 9.478469 10.911162 33 H 5.010092 6.458037 8.786674 8.608793 9.785561 34 H 2.951536 3.071582 4.320566 4.694494 6.028716 35 H 4.933425 5.378234 6.852916 6.430090 7.136601 36 H 1.084755 2.125744 4.475433 3.908268 4.940389 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306971 4.852584 2.723935 2.737075 2.160598 39 H 8.228598 6.869410 5.064057 4.650090 3.401975 40 H 6.932316 6.144328 5.894655 4.629266 3.402394 41 H 4.458244 3.726394 4.039275 2.674031 2.143599 42 H 2.759863 4.148383 6.474876 6.207091 7.351774 43 H 3.058585 4.074486 6.036193 6.089183 7.363612 26 27 28 29 30 26 C 0.000000 27 C 1.383303 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452478 3.717527 32 H 11.925662 13.247095 13.642935 12.775543 11.401215 33 H 11.073814 12.194157 12.174563 11.022730 9.774965 34 H 6.933273 8.210159 8.679200 7.984077 6.664242 35 H 8.200296 9.058707 8.983937 8.029113 7.051657 36 H 6.271383 7.330534 7.305575 6.206354 4.917110 37 H 2.911532 4.247084 5.288975 5.314829 4.316058 38 H 1.083642 2.128510 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387094 3.865827 3.390265 2.143684 1.082514 42 H 8.632471 9.740966 9.748255 8.641314 7.375112 43 H 8.490107 9.696254 9.919980 8.982836 7.668617 31 32 33 34 35 31 C 0.000000 32 H 15.053503 0.000000 33 H 13.461332 4.166536 0.000000 34 H 10.069349 5.609521 6.086329 0.000000 35 H 10.102504 8.014918 6.976136 4.187844 0.000000 36 H 8.619662 6.899844 4.881138 3.960574 5.188699 37 H 6.628211 9.737426 9.759320 5.031173 7.670937 38 H 4.579059 11.772550 11.295552 6.808356 8.527132 39 H 2.673688 14.051921 13.176487 8.977230 9.942810 40 H 2.673785 13.254264 11.195624 8.607743 8.223713 41 H 4.593418 10.782256 8.884615 6.286220 6.423907 42 H 11.050871 5.198767 2.576540 4.790046 6.250700 43 H 11.275598 4.796837 3.545784 4.768542 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634724 2.242909 0.000000 39 H 8.334111 4.693352 2.450718 0.000000 40 H 6.514908 6.336637 4.950989 4.298106 0.000000 41 H 4.098345 4.790088 4.290025 4.949539 2.475246 42 H 2.494876 7.476197 8.882863 10.717960 8.887760 43 H 3.195259 6.906440 8.553902 10.580969 9.396930 41 42 43 41 H 0.000000 42 H 6.536472 0.000000 43 H 7.011926 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203097 0.0637711 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4838394767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000108 -0.000067 0.000046 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1259 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2503 775. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000052 -0.000000645 2 9 0.000000711 0.000001783 -0.000000434 3 9 0.000001320 -0.000000069 0.000000695 4 8 -0.000000510 0.000000145 -0.000000063 5 1 -0.000000278 0.000000091 -0.000000278 6 7 0.000000839 -0.000000226 0.000000430 7 7 0.000000122 -0.000000081 -0.000000103 8 7 0.000000784 -0.000000463 0.000000443 9 7 -0.000000389 -0.000000433 0.000000035 10 7 -0.000000010 -0.000001713 -0.000002313 11 6 0.000000282 0.000000009 0.000000247 12 6 0.000000784 -0.000000289 0.000000860 13 6 -0.000000403 -0.000000668 0.000000296 14 6 0.000000378 0.000000053 -0.000000065 15 6 0.000000243 0.000000011 0.000000674 16 6 -0.000000022 0.000000979 -0.000000385 17 6 0.000000862 0.000001685 -0.000000312 18 6 0.000001418 0.000001132 0.000000119 19 6 0.000000982 0.000000403 0.000000402 20 6 0.000001467 0.000001072 0.000000357 21 6 0.000000343 -0.000000464 0.000000140 22 6 -0.000000768 -0.000000114 -0.000000017 23 6 -0.000001139 0.000000431 -0.000000748 24 6 -0.000000627 -0.000000018 -0.000000259 25 6 -0.000000718 -0.000000102 -0.000000250 26 6 -0.000001086 0.000000095 -0.000000801 27 6 -0.000001090 -0.000000171 -0.000000541 28 6 -0.000000758 -0.000000685 -0.000000188 29 6 -0.000000250 -0.000000511 0.000000057 30 6 -0.000000288 -0.000000947 -0.000000136 31 6 -0.000001379 0.000000797 0.000002578 32 1 0.000000306 0.000000367 -0.000000135 33 1 0.000001304 -0.000000504 0.000000822 34 1 -0.000000109 0.000000685 -0.000000440 35 1 0.000001644 0.000001599 0.000000117 36 1 0.000000534 -0.000000472 0.000000395 37 1 -0.000001487 0.000000054 -0.000000799 38 1 -0.000001518 -0.000000134 -0.000000792 39 1 -0.000001484 -0.000000189 -0.000000558 40 1 0.000000104 -0.000000676 0.000000419 41 1 0.000000111 -0.000000474 0.000000170 42 1 0.000000668 -0.000000753 0.000000699 43 1 0.000000056 -0.000001184 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002571 RMS 0.000000219 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 66 67 68 79 80 93 106 147 DE= 7.50D-11 DEPred=-6.33D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00098 0.00147 0.00204 0.00407 0.00782 Eigenvalues --- 0.01002 0.01216 0.01548 0.01639 0.01728 Eigenvalues --- 0.01840 0.01887 0.01958 0.01979 0.02079 Eigenvalues --- 0.02121 0.02144 0.02170 0.02200 0.02211 Eigenvalues --- 0.02222 0.02230 0.02235 0.02330 0.02369 Eigenvalues --- 0.02404 0.02523 0.02555 0.02625 0.02660 Eigenvalues --- 0.02951 0.03617 0.04039 0.05201 0.05315 Eigenvalues --- 0.05623 0.05851 0.06444 0.06562 0.06970 Eigenvalues --- 0.07465 0.08301 0.09130 0.10251 0.11729 Eigenvalues --- 0.12796 0.14045 0.14923 0.15845 0.15881 Eigenvalues --- 0.15940 0.15967 0.16004 0.16014 0.16063 Eigenvalues --- 0.16433 0.17614 0.19355 0.19771 0.21252 Eigenvalues --- 0.21922 0.22176 0.22699 0.22844 0.23893 Eigenvalues --- 0.24017 0.24138 0.24311 0.24614 0.24981 Eigenvalues --- 0.25088 0.25741 0.25952 0.26632 0.27629 Eigenvalues --- 0.28816 0.29296 0.30540 0.31053 0.32417 Eigenvalues --- 0.32955 0.33777 0.34388 0.34992 0.35068 Eigenvalues --- 0.35239 0.35319 0.35349 0.35412 0.35455 Eigenvalues --- 0.35480 0.35555 0.35612 0.35671 0.35984 Eigenvalues --- 0.36045 0.36104 0.36730 0.40641 0.42483 Eigenvalues --- 0.42755 0.43072 0.44130 0.46003 0.46179 Eigenvalues --- 0.46651 0.47473 0.47934 0.48522 0.49144 Eigenvalues --- 0.50021 0.50845 0.51903 0.52458 0.53030 Eigenvalues --- 0.54788 0.56060 0.56407 0.59880 0.60548 Eigenvalues --- 0.64822 0.67666 1.25317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.71989529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.37908 0.01560 0.60532 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 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3.04041 -0.00000 -0.00001 0.00000 -0.00001 3.04041 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18739 -0.00000 -0.00001 0.00000 -0.00001 1.18738 D58 -2.08268 -0.00000 -0.00001 0.00000 -0.00001 -2.08268 D59 -0.21594 -0.00000 -0.00001 -0.00000 -0.00001 -0.21595 D60 -2.56735 -0.00000 -0.00001 -0.00000 -0.00001 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00000 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08933 -0.00000 -0.00004 0.00000 -0.00004 -0.08937 D76 3.02502 -0.00000 -0.00004 0.00000 -0.00004 3.02498 D77 1.25005 -0.00000 -0.00004 0.00000 -0.00003 1.25002 D78 -1.91878 -0.00000 -0.00004 0.00000 -0.00004 -1.91881 D79 -2.68617 0.00000 -0.00003 0.00000 -0.00003 -2.68620 D80 0.42819 -0.00000 -0.00004 0.00000 -0.00003 0.42816 D81 0.00520 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13558 0.00000 0.00001 0.00000 0.00001 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00110 0.00000 0.00001 -0.00000 0.00001 -0.00109 D85 3.13871 0.00000 0.00004 0.00000 0.00004 3.13875 D86 -0.00289 0.00000 0.00004 0.00000 0.00004 -0.00285 D87 -0.00373 0.00000 0.00004 0.00000 0.00004 -0.00369 D88 3.13786 -0.00000 0.00003 0.00000 0.00003 3.13789 D89 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D90 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00001 3.14142 D100 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.839202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736437 5.274821 7.320930 2 9 0 -1.123068 7.876757 3.772153 3 9 0 3.835484 9.718895 3.966016 4 8 0 3.139532 5.676843 4.877749 5 1 0 3.375767 5.429609 3.957693 6 7 0 5.315238 7.409285 0.968777 7 7 0 4.492609 6.003553 2.517632 8 7 0 4.995970 7.113689 3.109373 9 7 0 2.017754 7.547261 8.472105 10 7 0 -0.450985 9.375561 15.436292 11 6 0 4.704410 6.230986 1.235740 12 6 0 5.476651 7.937758 2.169064 13 6 0 4.934629 7.259136 4.554439 14 6 0 3.531364 6.986399 5.059808 15 6 0 2.381320 8.044118 4.921557 16 6 0 1.045420 7.519549 4.568125 17 6 0 0.091961 8.346663 4.105605 18 6 0 0.284441 9.777043 4.191894 19 6 0 1.559801 10.217605 4.181940 20 6 0 2.589979 9.395353 4.385758 21 6 0 3.041212 7.614139 6.291961 22 6 0 2.292274 6.927064 7.364082 23 6 0 1.092831 5.481137 8.897058 24 6 0 1.334512 6.743299 9.357978 25 6 0 0.942939 7.293603 10.668788 26 6 0 0.244892 6.523220 11.605651 27 6 0 -0.115732 7.053216 12.831450 28 6 0 0.219777 8.374871 13.142168 29 6 0 0.916765 9.154797 12.215414 30 6 0 1.272254 8.614006 10.991740 31 6 0 -0.151445 8.928569 14.411411 32 1 0 4.408204 5.522847 0.475159 33 1 0 5.924543 8.893003 2.399423 34 1 0 0.838241 6.466213 4.697977 35 1 0 -0.579208 10.397435 4.425269 36 1 0 3.648584 8.419276 6.691394 37 1 0 0.584156 4.666001 9.389197 38 1 0 -0.023140 5.497378 11.381847 39 1 0 -0.656290 6.448305 13.549998 40 1 0 1.176620 10.179044 12.456498 41 1 0 1.812095 9.211764 10.268488 42 1 0 5.280235 8.255176 4.811186 43 1 0 5.595969 6.520751 5.014211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950735 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124694 4.313860 0.981547 0.000000 6 N 7.596947 7.037701 4.062932 4.797406 4.076062 7 N 5.585625 6.051327 4.041460 2.740020 1.910634 8 N 5.634111 6.201949 2.977862 2.939054 2.486127 9 N 2.562875 5.662409 5.322120 4.204313 5.168033 10 N 9.352004 11.779229 12.249853 11.749687 12.726853 11 C 6.837591 6.565170 4.513862 4.002517 3.133133 12 C 6.900882 6.791900 3.015777 4.232119 3.728769 13 C 4.671126 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910655 2.958953 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958651 16 C 3.618597 2.337415 3.603348 2.806553 3.189200 17 C 4.741184 1.344730 3.989545 4.124541 4.394823 18 C 5.671787 2.401738 3.558695 5.043172 5.339600 19 C 5.857950 3.584031 2.339673 4.857800 5.125713 20 C 5.130552 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874385 3.235874 2.400579 3.214484 22 C 1.743768 5.046626 4.660758 2.909082 3.875541 23 C 1.714927 6.075677 7.056621 4.514658 5.441670 24 C 2.543135 6.206921 6.646976 4.946502 5.920776 25 C 3.989144 7.223021 7.692595 6.401177 7.377799 26 C 4.705533 8.066416 9.026002 7.372921 8.336044 27 C 6.079396 9.152257 10.065479 8.703592 9.673171 28 C 6.767377 9.478847 9.953969 9.170876 10.148371 29 C 6.299369 8.779690 8.768677 8.418919 9.386889 30 C 4.984021 7.642221 7.559876 7.035236 8.002685 31 C 8.196883 10.735184 11.208322 10.596932 11.574289 32 H 7.352853 6.856095 5.488252 4.584325 3.633547 33 H 7.406261 7.251618 2.738700 4.923623 4.573790 34 H 3.017624 2.587184 4.483210 2.439542 2.839297 35 H 6.323626 2.660106 4.490082 6.026422 6.367084 36 H 3.733661 5.620050 3.025165 3.327069 4.060254 37 H 2.444614 6.691394 8.094057 5.282510 6.154464 38 H 4.431330 8.048523 9.365080 7.234500 8.165489 39 H 6.775212 9.892655 11.078154 9.497965 10.455025 40 H 7.123121 9.273992 8.908961 9.031073 9.981136 41 H 4.918673 7.252572 6.638708 6.581629 7.521696 42 H 5.266862 6.498083 2.223531 3.351841 3.512731 43 H 4.665757 6.966127 3.798177 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149524 0.000000 10 N 15.697915 14.237322 13.665222 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200332 14.602173 13 C 3.608930 2.433198 1.453661 4.892778 12.324723 14 C 4.483031 2.890093 2.442431 3.774831 11.368316 15 C 4.963402 3.794774 3.314529 3.603530 10.970612 16 C 5.585590 4.287876 4.230783 4.023339 11.126592 17 C 6.164494 5.232354 5.153834 4.838805 11.390253 18 C 6.426794 5.895003 5.519403 5.128012 11.275572 19 C 5.684574 5.397177 4.753099 5.074049 11.463539 20 C 4.800756 4.314418 3.553019 4.521185 11.461333 21 C 5.792188 4.352712 3.768341 2.409350 9.945694 22 C 7.090189 5.402076 5.044536 1.299122 8.870240 23 C 9.187171 7.247654 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251795 1.377661 6.860226 25 C 10.640517 8.983637 8.579288 2.458656 5.385783 26 C 11.816794 10.045161 9.752340 3.743103 4.826375 27 C 13.051637 11.345195 10.984167 4.878497 3.505835 28 C 13.232065 11.694487 11.183004 5.072195 2.591197 29 C 12.201649 10.805739 10.184597 4.220037 3.506212 30 C 10.874597 9.433751 8.845831 2.835891 4.827376 31 C 14.590999 13.099044 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588576 16.195389 33 H 2.149283 3.226969 2.128905 7.345167 14.520336 34 H 5.902527 4.280464 4.497732 4.099263 11.199902 35 H 7.457940 6.976290 6.602816 5.589685 11.059081 36 H 6.045343 4.895753 4.043623 2.567283 9.705368 37 H 10.040529 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961049 9.810083 4.102910 5.626888 39 H 13.959576 12.182860 11.891065 5.843220 3.488421 40 H 12.520681 11.278811 10.552373 4.848626 3.489104 41 H 10.099781 8.806450 8.111221 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954518 12.124150 43 H 4.151366 2.778094 2.083262 5.080785 12.382865 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719051 4.143502 2.696360 1.568593 0.000000 16 C 5.114039 5.056303 3.897942 2.589579 1.478079 17 C 5.829828 5.736922 4.983532 3.819727 2.449178 18 C 6.391360 5.868037 5.300523 4.368464 2.816441 19 C 5.870416 4.958940 4.503416 3.885667 2.438437 20 C 4.940308 3.920610 3.176359 2.672753 1.468488 21 C 5.499518 4.799414 2.594232 1.467143 1.580615 22 C 6.622650 6.176566 3.871228 2.616973 2.687316 23 C 8.503032 8.397545 6.064572 4.789232 4.902415 24 C 8.808486 8.382395 6.025025 4.833170 4.740229 25 C 10.210789 9.654781 7.302058 6.185061 5.971840 26 C 11.291933 10.882160 8.500283 7.339176 7.180151 27 C 12.584527 12.072433 9.698323 8.585115 8.353655 28 C 12.902372 12.175172 9.860213 8.844152 8.506475 29 C 11.976985 11.099680 8.855919 7.920908 7.521893 30 C 10.613105 9.796626 7.529111 6.552900 6.196928 31 C 14.298761 13.510449 11.216731 10.236581 9.861768 32 H 1.080594 3.137306 4.464565 4.891813 5.498684 33 H 3.151066 1.079891 2.879851 4.054638 4.431275 34 H 5.195159 5.484131 4.174892 2.766663 2.218302 35 H 7.446409 6.914759 6.345707 5.379090 3.814332 36 H 5.972231 4.901547 2.750712 2.174616 2.208852 37 H 9.268469 9.315107 7.001846 5.728341 5.882285 38 H 11.217459 11.003568 8.619557 7.404043 7.348649 39 H 13.432248 13.013727 10.622425 9.482053 9.285671 40 H 12.407170 11.372991 9.224480 8.393380 7.923670 41 H 9.941884 8.980687 6.798039 5.919332 5.502462 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085122 3.663987 2.647630 22 C 3.118183 4.180229 4.713444 4.635753 3.879626 23 C 4.785084 5.671948 6.422372 6.699591 6.157464 24 C 4.860950 5.630464 6.082325 6.238023 5.773437 25 C 6.105706 6.701378 6.967873 7.142094 6.826900 26 C 7.152642 7.720040 8.096464 8.395770 8.116369 27 C 8.357528 8.823633 9.067596 9.361346 9.172579 28 C 8.656066 9.037511 9.059673 9.245379 9.128744 29 C 7.821229 8.191604 8.072416 8.128946 8.010058 30 C 6.520132 6.991667 6.968955 7.001971 6.781291 31 C 10.015393 10.325091 10.263939 10.451414 10.404183 32 H 5.661052 6.307459 6.994121 6.625284 5.796122 33 H 5.513210 6.101521 5.983747 4.897235 3.913719 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405507 3.727514 2.718332 37 H 5.621231 6.458008 7.295515 7.673833 7.171088 38 H 7.187336 7.815073 8.372906 8.753565 8.424243 39 H 9.204207 9.662308 9.976953 10.338240 10.159068 40 H 8.325656 8.618092 8.322336 8.283515 8.230954 41 H 5.995459 6.456655 6.291126 6.174256 5.936778 42 H 4.305100 5.236831 5.259046 4.253082 2.952706 43 H 4.680181 5.869721 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342088 9.051067 9.478479 10.911174 33 H 5.010084 6.458028 8.786667 8.608781 9.785543 34 H 2.951542 3.071598 4.320587 4.694536 6.028774 35 H 4.933428 5.378244 6.852926 6.430136 7.136682 36 H 1.084755 2.125742 4.475431 3.908261 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148381 6.474874 6.207079 7.351752 43 H 3.058583 4.074480 6.036187 6.089160 7.363575 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925677 13.247111 13.642951 12.775555 11.401225 33 H 11.073795 12.194135 12.174539 11.022707 9.774945 34 H 6.933345 8.210239 8.679276 7.984141 6.664295 35 H 8.200401 9.058835 8.984068 8.029224 7.051742 36 H 6.271369 7.330517 7.305558 6.206337 4.917096 37 H 2.911534 4.247087 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632445 9.740934 9.748222 8.641284 7.375088 43 H 8.490060 9.696199 9.919925 8.982788 7.668578 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461306 4.166536 0.000000 34 H 10.069433 5.609525 6.086307 0.000000 35 H 10.102652 8.014940 6.976112 4.187844 0.000000 36 H 8.619644 6.899849 4.881129 3.960580 5.188705 37 H 6.628214 9.737433 9.759314 5.031189 7.670941 38 H 4.579060 11.772565 11.295536 6.808431 8.527235 39 H 2.673688 14.051939 13.176465 8.977317 9.942950 40 H 2.673785 13.254275 11.195599 8.607802 8.223823 41 H 4.593419 10.782263 8.884595 6.286258 6.423967 42 H 11.050834 5.198768 2.576540 4.790044 6.250702 43 H 11.275537 4.796831 3.545794 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634711 2.242911 0.000000 39 H 8.334093 4.693355 2.450718 0.000000 40 H 6.514891 6.336638 4.950988 4.298106 0.000000 41 H 4.098333 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882838 10.717926 8.887729 43 H 3.195255 6.906437 8.553857 10.580910 9.396882 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.011896 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4819170798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000078 0.000046 -0.000032 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2868 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2365 2091. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000098 -0.000000502 2 9 0.000000695 0.000001921 -0.000000475 3 9 0.000001243 -0.000000104 0.000000709 4 8 -0.000000438 0.000000014 -0.000000179 5 1 -0.000000386 0.000000106 -0.000000245 6 7 0.000000881 -0.000000115 0.000000493 7 7 0.000000134 -0.000000003 0.000000027 8 7 0.000000425 -0.000000400 0.000000352 9 7 -0.000000295 -0.000000240 -0.000000033 10 7 -0.000000685 -0.000000628 -0.000000028 11 6 0.000000360 0.000000055 0.000000144 12 6 0.000000873 -0.000000348 0.000000641 13 6 0.000000251 -0.000000632 0.000000364 14 6 0.000000080 -0.000000211 0.000000160 15 6 0.000000519 0.000000371 0.000000057 16 6 0.000000332 0.000000902 -0.000000197 17 6 0.000000601 0.000001396 -0.000000169 18 6 0.000001350 0.000001169 0.000000107 19 6 0.000001516 0.000000837 0.000000404 20 6 0.000001143 0.000000317 0.000000442 21 6 0.000000193 -0.000000208 0.000000103 22 6 -0.000000362 -0.000000139 -0.000000114 23 6 -0.000001161 0.000000039 -0.000000574 24 6 -0.000000732 -0.000000172 -0.000000313 25 6 -0.000000748 -0.000000257 -0.000000253 26 6 -0.000001171 -0.000000159 -0.000000517 27 6 -0.000001170 -0.000000301 -0.000000496 28 6 -0.000000680 -0.000000486 -0.000000207 29 6 -0.000000212 -0.000000520 0.000000065 30 6 -0.000000266 -0.000000432 0.000000057 31 6 -0.000000679 -0.000000513 -0.000000093 32 1 0.000000228 0.000000367 -0.000000047 33 1 0.000001260 -0.000000596 0.000000867 34 1 -0.000000087 0.000000898 -0.000000421 35 1 0.000001486 0.000001580 0.000000090 36 1 0.000000369 -0.000000552 0.000000405 37 1 -0.000001539 0.000000140 -0.000000819 38 1 -0.000001547 -0.000000009 -0.000000758 39 1 -0.000001526 -0.000000185 -0.000000671 40 1 0.000000131 -0.000000685 0.000000354 41 1 0.000000102 -0.000000517 0.000000274 42 1 0.000000604 -0.000000820 0.000000641 43 1 -0.000000118 -0.000000976 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000022 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 66 67 79 80 148 DE= -7.41D-11 DEPred=-7.84D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00035 0.00207 0.00256 0.00342 0.00765 Eigenvalues --- 0.01050 0.01245 0.01547 0.01630 0.01767 Eigenvalues --- 0.01840 0.01893 0.01952 0.01964 0.02075 Eigenvalues --- 0.02122 0.02136 0.02171 0.02200 0.02211 Eigenvalues --- 0.02213 0.02228 0.02235 0.02336 0.02374 Eigenvalues --- 0.02415 0.02506 0.02565 0.02606 0.02696 Eigenvalues --- 0.03038 0.03487 0.03881 0.05242 0.05320 Eigenvalues --- 0.05620 0.05880 0.06439 0.06559 0.06965 Eigenvalues --- 0.07478 0.08550 0.09187 0.10267 0.11901 Eigenvalues --- 0.12902 0.14120 0.15024 0.15842 0.15888 Eigenvalues --- 0.15940 0.15971 0.16003 0.16017 0.16068 Eigenvalues --- 0.16461 0.17696 0.19208 0.19642 0.21235 Eigenvalues --- 0.21870 0.22184 0.22711 0.22812 0.23857 Eigenvalues --- 0.24002 0.24267 0.24321 0.24751 0.24981 Eigenvalues --- 0.25095 0.25877 0.25911 0.26808 0.27729 Eigenvalues --- 0.29021 0.29314 0.30600 0.31088 0.32397 Eigenvalues --- 0.32948 0.33999 0.34412 0.34987 0.35069 Eigenvalues --- 0.35244 0.35349 0.35382 0.35421 0.35479 Eigenvalues --- 0.35500 0.35553 0.35643 0.35729 0.35965 Eigenvalues --- 0.36041 0.36119 0.37380 0.40550 0.42616 Eigenvalues --- 0.42745 0.43117 0.44936 0.46013 0.46086 Eigenvalues --- 0.46645 0.47473 0.47917 0.48569 0.49287 Eigenvalues --- 0.49967 0.50857 0.51886 0.52633 0.53530 Eigenvalues --- 0.54793 0.56064 0.56415 0.59769 0.60859 Eigenvalues --- 0.64860 0.69979 1.32990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.71302586D-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: 0.86907 0.13093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 -0.00000 -0.00000 -0.00000 -0.07579 D43 0.10076 0.00000 -0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 -0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 -0.00000 0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 -0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 -0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 -0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 -0.00000 0.00001 0.00000 2.32410 D52 -0.80304 0.00000 -0.00000 0.00000 0.00000 -0.80303 D53 0.02729 0.00000 0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 -0.00000 0.00000 -0.00001 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 0.00000 -0.00001 -0.00001 -0.08938 D76 3.02498 -0.00000 0.00001 -0.00001 -0.00001 3.02498 D77 1.25002 -0.00000 0.00000 -0.00001 -0.00001 1.25001 D78 -1.91881 -0.00000 0.00000 -0.00001 -0.00001 -1.91882 D79 -2.68620 0.00000 0.00000 -0.00001 -0.00001 -2.68620 D80 0.42816 -0.00000 0.00000 -0.00001 -0.00001 0.42815 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 -0.00001 -0.00000 -0.00001 3.13874 D86 -0.00285 -0.00000 -0.00000 -0.00001 -0.00001 -0.00286 D87 -0.00369 -0.00000 -0.00001 -0.00001 -0.00001 -0.00370 D88 3.13789 -0.00000 -0.00000 -0.00001 -0.00001 3.13788 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.654894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736422 5.274827 7.320926 2 9 0 -1.123067 7.876744 3.772125 3 9 0 3.835479 9.718899 3.966019 4 8 0 3.139531 5.676846 4.877752 5 1 0 3.375771 5.429610 3.957698 6 7 0 5.315247 7.409284 0.968785 7 7 0 4.492619 6.003552 2.517640 8 7 0 4.995973 7.113691 3.109381 9 7 0 2.017745 7.547266 8.472103 10 7 0 -0.450953 9.375548 15.436310 11 6 0 4.704423 6.230983 1.235749 12 6 0 5.476654 7.937761 2.169071 13 6 0 4.934626 7.259142 4.554446 14 6 0 3.531359 6.986403 5.059810 15 6 0 2.381313 8.044119 4.921552 16 6 0 1.045416 7.519545 4.568114 17 6 0 0.091958 8.346654 4.105584 18 6 0 0.284433 9.777035 4.191867 19 6 0 1.559792 10.217602 4.181921 20 6 0 2.589971 9.395354 4.385750 21 6 0 3.041201 7.614145 6.291959 22 6 0 2.292262 6.927070 7.364080 23 6 0 1.092819 5.481143 8.897055 24 6 0 1.334502 6.743303 9.357977 25 6 0 0.942935 7.293605 10.668790 26 6 0 0.244881 6.523224 11.605649 27 6 0 -0.115734 7.053218 12.831452 28 6 0 0.219790 8.374867 13.142178 29 6 0 0.916786 9.154790 12.215427 30 6 0 1.272266 8.614002 10.991749 31 6 0 -0.151421 8.928560 14.411425 32 1 0 4.408223 5.522841 0.475168 33 1 0 5.924541 8.893008 2.399430 34 1 0 0.838239 6.466209 4.697969 35 1 0 -0.579219 10.397426 4.425232 36 1 0 3.648569 8.419285 6.691393 37 1 0 0.584145 4.666006 9.389195 38 1 0 -0.023164 5.497388 11.381838 39 1 0 -0.656298 6.448308 13.549998 40 1 0 1.176653 10.179032 12.456517 41 1 0 1.812113 9.211758 10.268500 42 1 0 5.280229 8.255183 4.811193 43 1 0 5.595966 6.520759 5.014222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124690 4.313861 0.981547 0.000000 6 N 7.596946 7.037693 4.062936 4.797406 4.076062 7 N 5.585626 6.051323 4.041464 2.740020 1.910635 8 N 5.634111 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662425 5.322118 4.204312 5.168032 10 N 9.352004 11.779277 12.249855 11.749686 12.726852 11 C 6.837591 6.565163 4.513867 4.002517 3.133133 12 C 6.900881 6.791893 3.015780 4.232119 3.728769 13 C 4.671127 6.139145 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618594 2.337415 3.603349 2.806552 3.189199 17 C 4.741183 1.344730 3.989546 4.124539 4.394820 18 C 5.671786 2.401738 3.558695 5.043171 5.339598 19 C 5.857950 3.584032 2.339673 4.857800 5.125712 20 C 5.130550 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046632 4.660755 2.909081 3.875541 23 C 1.714927 6.075687 7.056619 4.514657 5.441670 24 C 2.543135 6.206938 6.646974 4.946502 5.920775 25 C 3.989144 7.223047 7.692593 6.401176 7.377799 26 C 4.705533 8.066437 9.026000 7.372921 8.336043 27 C 6.079395 9.152285 10.065478 8.703591 9.673170 28 C 6.767377 9.478887 9.953970 9.170875 10.148370 29 C 6.299369 8.779735 8.768678 8.418917 9.386888 30 C 4.984021 7.642261 7.559876 7.035235 8.002684 31 C 8.196883 10.735229 11.208324 10.596931 11.574288 32 H 7.352852 6.856089 5.488258 4.584326 3.633547 33 H 7.406261 7.251611 2.738700 4.923622 4.573790 34 H 3.017620 2.587183 4.483211 2.439542 2.839297 35 H 6.323627 2.660105 4.490082 6.026422 6.367082 36 H 3.733662 5.620052 3.025160 3.327068 4.060254 37 H 2.444614 6.691404 8.094055 5.282510 6.154463 38 H 4.431330 8.048532 9.365076 7.234500 8.165489 39 H 6.775212 9.892679 11.078152 9.497964 10.455024 40 H 7.123121 9.274045 8.908963 9.031071 9.981135 41 H 4.918673 7.252616 6.638710 6.581627 7.521695 42 H 5.266863 6.498083 2.223530 3.351841 3.512730 43 H 4.665759 6.966125 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237320 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892776 12.324715 14 C 4.483031 2.890093 2.442431 3.774831 11.368315 15 C 4.963402 3.794776 3.314530 3.603534 10.970622 16 C 5.585587 4.287877 4.230782 4.023348 11.126614 17 C 6.164488 5.232352 5.153831 4.838819 11.390291 18 C 6.426787 5.895001 5.519400 5.128027 11.275614 19 C 5.684570 5.397177 4.753098 5.074059 11.463569 20 C 4.800755 4.314420 3.553019 4.521189 11.461347 21 C 5.792187 4.352712 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766046 24 C 9.309586 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983636 8.579286 2.458656 5.385783 26 C 11.816793 10.045160 9.752338 3.743102 4.826375 27 C 13.051636 11.345194 10.984165 4.878497 3.505835 28 C 13.232064 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805737 10.184593 4.220037 3.506213 30 C 10.874596 9.433750 8.845827 2.835891 4.827376 31 C 14.590999 13.099042 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195391 33 H 2.149284 3.226969 2.128905 7.345165 14.520331 34 H 5.902525 4.280465 4.497732 4.099269 11.199921 35 H 7.457932 6.976287 6.602813 5.589705 11.059138 36 H 6.045342 4.895753 4.043622 2.567282 9.705364 37 H 10.040528 8.017696 8.055523 3.346329 7.734262 38 H 11.856882 9.961049 9.810083 4.102910 5.626888 39 H 13.959575 12.182859 11.891063 5.843220 3.488420 40 H 12.520681 11.278809 10.552368 4.848626 3.489105 41 H 10.099780 8.806448 8.111217 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954515 12.124140 43 H 4.151366 2.778093 2.083262 5.080780 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719052 4.143501 2.696361 1.568594 0.000000 16 C 5.114037 5.056301 3.897941 2.589579 1.478079 17 C 5.829824 5.736917 4.983531 3.819726 2.449178 18 C 6.391355 5.868031 5.300522 4.368464 2.816441 19 C 5.870414 4.958936 4.503416 3.885667 2.438437 20 C 4.940309 3.920609 3.176360 2.672753 1.468488 21 C 5.499518 4.799412 2.594231 1.467143 1.580615 22 C 6.622650 6.176565 3.871227 2.616972 2.687317 23 C 8.503032 8.397544 6.064570 4.789232 4.902416 24 C 8.808486 8.382393 6.025022 4.833169 4.740232 25 C 10.210789 9.654779 7.302053 6.185060 5.971845 26 C 11.291933 10.882158 8.500279 7.339175 7.180154 27 C 12.584527 12.072431 9.698318 8.585114 8.353660 28 C 12.902372 12.175169 9.860206 8.844151 8.506483 29 C 11.976985 11.099677 8.855911 7.920906 7.521904 30 C 10.613106 9.796623 7.529103 6.552899 6.196938 31 C 14.298762 13.510446 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891814 5.498685 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195159 5.484130 4.174892 2.766663 2.218302 35 H 7.446403 6.914753 6.345708 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001845 5.728341 5.882286 38 H 11.217458 11.003567 8.619556 7.404043 7.348649 39 H 13.432248 13.013725 10.622421 9.482052 9.285675 40 H 12.407171 11.372987 9.224470 8.393378 7.923683 41 H 9.941885 8.980683 6.798030 5.919330 5.502474 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893030 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663989 2.647630 22 C 3.118185 4.180234 4.713450 4.635757 3.879627 23 C 4.785088 5.671955 6.422381 6.699597 6.157466 24 C 4.860958 5.630478 6.082341 6.238034 5.773440 25 C 6.105718 6.701399 6.967896 7.142110 6.826907 26 C 7.152651 7.720056 8.096482 8.395782 8.116373 27 C 8.357541 8.823655 9.067621 9.361362 9.172585 28 C 8.656085 9.037542 9.059709 9.245403 9.128756 29 C 7.821251 8.191641 8.072458 8.128976 8.010073 30 C 6.520152 6.991700 6.968993 7.001997 6.781303 31 C 10.015414 10.325126 10.263979 10.451442 10.404196 32 H 5.661051 6.307454 6.994116 6.625282 5.796123 33 H 5.513207 6.101515 5.983741 4.897230 3.913717 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727517 2.718332 37 H 5.621234 6.458015 7.295523 7.673839 7.171089 38 H 7.187338 7.815079 8.372914 8.753570 8.424243 39 H 9.204217 9.662327 9.976974 10.338254 10.159073 40 H 8.325683 8.618136 8.322386 8.283551 8.230972 41 H 5.995483 6.456692 6.291170 6.174288 5.936794 42 H 4.305101 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342088 9.051068 9.478480 10.911175 33 H 5.010082 6.458027 8.786666 8.608778 9.785540 34 H 2.951542 3.071600 4.320589 4.694543 6.028785 35 H 4.933433 5.378253 6.852938 6.430157 7.136713 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351747 43 H 3.058583 4.074479 6.036184 6.089154 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925678 13.247113 13.642953 12.775557 11.401227 33 H 11.073793 12.194131 12.174534 11.022701 9.774940 34 H 6.933352 8.210249 8.679292 7.984160 6.664312 35 H 8.200425 9.058868 8.984115 8.029279 7.051791 36 H 6.271368 7.330515 7.305554 6.206332 4.917092 37 H 2.911534 4.247086 5.288977 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632442 9.740929 9.748214 8.641274 7.375079 43 H 8.490054 9.696190 9.919911 8.982772 7.668564 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069451 5.609526 6.086305 0.000000 35 H 10.102705 8.014934 6.976106 4.187844 0.000000 36 H 8.619640 6.899848 4.881128 3.960581 5.188711 37 H 6.628214 9.737433 9.759312 5.031192 7.670953 38 H 4.579060 11.772565 11.295534 6.808431 8.527247 39 H 2.673688 14.051940 13.176462 8.977325 9.942979 40 H 2.673785 13.254278 11.195593 8.607825 8.223888 41 H 4.593419 10.782265 8.884590 6.286278 6.424023 42 H 11.050825 5.198768 2.576540 4.790044 6.250704 43 H 11.275522 4.796831 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634711 2.242911 0.000000 39 H 8.334092 4.693355 2.450719 0.000000 40 H 6.514886 6.336638 4.950989 4.298106 0.000000 41 H 4.098327 4.790088 4.290025 4.949539 2.475247 42 H 2.494874 7.476195 8.882837 10.717922 8.887717 43 H 3.195255 6.906434 8.553855 10.580903 9.396863 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011879 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814576224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2845 544. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000102 -0.000000487 2 9 0.000000572 0.000001902 -0.000000462 3 9 0.000001312 -0.000000103 0.000000643 4 8 -0.000000434 -0.000000007 -0.000000223 5 1 -0.000000387 0.000000107 -0.000000219 6 7 0.000000909 -0.000000025 0.000000397 7 7 0.000000095 -0.000000008 0.000000064 8 7 0.000000410 -0.000000376 0.000000296 9 7 -0.000000218 -0.000000256 -0.000000036 10 7 -0.000000728 -0.000000552 0.000000039 11 6 0.000000319 0.000000022 0.000000194 12 6 0.000000924 -0.000000395 0.000000715 13 6 0.000000288 -0.000000638 0.000000382 14 6 0.000000027 -0.000000106 0.000000090 15 6 0.000000519 0.000000203 0.000000084 16 6 0.000000395 0.000000902 -0.000000191 17 6 0.000000774 0.000001336 -0.000000208 18 6 0.000001256 0.000001304 0.000000125 19 6 0.000001460 0.000000821 0.000000404 20 6 0.000001172 0.000000301 0.000000476 21 6 0.000000102 -0.000000218 0.000000174 22 6 -0.000000305 -0.000000103 -0.000000145 23 6 -0.000001149 0.000000002 -0.000000581 24 6 -0.000000752 -0.000000162 -0.000000304 25 6 -0.000000710 -0.000000263 -0.000000258 26 6 -0.000001159 -0.000000191 -0.000000466 27 6 -0.000001125 -0.000000129 -0.000000402 28 6 -0.000000729 -0.000000401 -0.000000092 29 6 -0.000000338 -0.000000585 0.000000198 30 6 -0.000000279 -0.000000400 0.000000071 31 6 -0.000000579 -0.000000731 -0.000000447 32 1 0.000000223 0.000000374 -0.000000052 33 1 0.000001238 -0.000000609 0.000000857 34 1 -0.000000074 0.000000976 -0.000000446 35 1 0.000001519 0.000001551 0.000000148 36 1 0.000000371 -0.000000561 0.000000402 37 1 -0.000001571 0.000000136 -0.000000824 38 1 -0.000001515 -0.000000032 -0.000000748 39 1 -0.000001488 -0.000000196 -0.000000697 40 1 0.000000095 -0.000000696 0.000000307 41 1 0.000000076 -0.000000499 0.000000242 42 1 0.000000592 -0.000000835 0.000000627 43 1 -0.000000116 -0.000000964 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000050 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 67 79 80 149 DE= 1.55D-11 DEPred=-1.65D-12 R=-9.34D+00 Trust test=-9.34D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00027 0.00206 0.00293 0.00353 0.00765 Eigenvalues --- 0.01095 0.01224 0.01546 0.01629 0.01735 Eigenvalues --- 0.01840 0.01890 0.01945 0.01962 0.02078 Eigenvalues --- 0.02122 0.02135 0.02171 0.02199 0.02210 Eigenvalues --- 0.02212 0.02226 0.02235 0.02325 0.02373 Eigenvalues --- 0.02419 0.02492 0.02557 0.02591 0.02689 Eigenvalues --- 0.02995 0.03480 0.03882 0.05251 0.05273 Eigenvalues --- 0.05620 0.05876 0.06437 0.06557 0.06958 Eigenvalues --- 0.07482 0.08580 0.09192 0.10348 0.11900 Eigenvalues --- 0.12984 0.14241 0.14981 0.15843 0.15882 Eigenvalues --- 0.15939 0.15993 0.16006 0.16016 0.16070 Eigenvalues --- 0.16479 0.17667 0.19123 0.19593 0.21228 Eigenvalues --- 0.21846 0.22190 0.22664 0.22823 0.23833 Eigenvalues --- 0.24005 0.24278 0.24354 0.24629 0.24978 Eigenvalues --- 0.25120 0.25745 0.25911 0.26916 0.27843 Eigenvalues --- 0.29152 0.29442 0.30810 0.31033 0.32397 Eigenvalues --- 0.32953 0.34036 0.34433 0.34988 0.35071 Eigenvalues --- 0.35236 0.35376 0.35399 0.35424 0.35451 Eigenvalues --- 0.35480 0.35553 0.35643 0.35703 0.35957 Eigenvalues --- 0.36042 0.36113 0.37083 0.40473 0.42679 Eigenvalues --- 0.42734 0.42857 0.44250 0.46022 0.46193 Eigenvalues --- 0.46661 0.47472 0.48037 0.48547 0.49289 Eigenvalues --- 0.50114 0.50896 0.51907 0.52619 0.53242 Eigenvalues --- 0.54786 0.56088 0.56414 0.59654 0.60695 Eigenvalues --- 0.64837 0.69175 1.32106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.58427705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05954 0.94046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 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-2.52422 0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00001 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76924 0.00000 -0.00000 0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 0.00001 -0.00000 0.00000 -0.08937 D76 3.02498 0.00000 0.00001 -0.00000 0.00000 3.02498 D77 1.25001 0.00000 0.00001 -0.00000 0.00000 1.25001 D78 -1.91882 0.00000 0.00001 -0.00000 0.00000 -1.91882 D79 -2.68620 0.00000 0.00001 -0.00000 0.00000 -2.68620 D80 0.42815 0.00000 0.00001 -0.00000 0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13874 0.00000 0.00001 0.00000 0.00001 3.13875 D86 -0.00286 0.00000 0.00001 0.00000 0.00001 -0.00285 D87 -0.00370 0.00000 0.00001 0.00000 0.00001 -0.00369 D88 3.13788 0.00000 0.00001 -0.00000 0.00001 3.13789 D89 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000009 0.000004 NO Predicted change in Energy=-1.192349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736427 5.274825 7.320928 2 9 0 -1.123067 7.876753 3.772136 3 9 0 3.835483 9.718897 3.966020 4 8 0 3.139530 5.676844 4.877750 5 1 0 3.375767 5.429610 3.957696 6 7 0 5.315244 7.409284 0.968782 7 7 0 4.492614 6.003552 2.517636 8 7 0 4.995971 7.113689 3.109378 9 7 0 2.017748 7.547264 8.472104 10 7 0 -0.450965 9.375552 15.436303 11 6 0 4.704417 6.230984 1.235745 12 6 0 5.476653 7.937759 2.169069 13 6 0 4.934627 7.259138 4.554443 14 6 0 3.531361 6.986401 5.059809 15 6 0 2.381316 8.044119 4.921555 16 6 0 1.045418 7.519549 4.568119 17 6 0 0.091960 8.346660 4.105593 18 6 0 0.284439 9.777040 4.191877 19 6 0 1.559799 10.217605 4.181928 20 6 0 2.589976 9.395354 4.385754 21 6 0 3.041206 7.614142 6.291960 22 6 0 2.292267 6.927068 7.364081 23 6 0 1.092823 5.481141 8.897056 24 6 0 1.334505 6.743302 9.357977 25 6 0 0.942936 7.293604 10.668789 26 6 0 0.244891 6.523220 11.605652 27 6 0 -0.115727 7.053214 12.831454 28 6 0 0.219785 8.374868 13.142174 29 6 0 0.916770 9.154795 12.215419 30 6 0 1.272254 8.614006 10.991742 31 6 0 -0.151430 8.928563 14.411420 32 1 0 4.408215 5.522844 0.475164 33 1 0 5.924544 8.893004 2.399428 34 1 0 0.838239 6.466213 4.697974 35 1 0 -0.579212 10.397433 4.425244 36 1 0 3.648577 8.419280 6.691394 37 1 0 0.584148 4.666005 9.389195 38 1 0 -0.023143 5.497380 11.381847 39 1 0 -0.656283 6.448302 13.550003 40 1 0 1.176628 10.179040 12.456505 41 1 0 1.812094 9.211765 10.268490 42 1 0 5.280232 8.255178 4.811191 43 1 0 5.595966 6.520753 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845950 4.922572 4.201641 0.000000 5 H 3.744693 5.124690 4.313860 0.981547 0.000000 6 N 7.596947 7.037696 4.062935 4.797407 4.076062 7 N 5.585626 6.051324 4.041463 2.740020 1.910635 8 N 5.634111 6.201946 2.977864 2.939054 2.486127 9 N 2.562875 5.662417 5.322118 4.204312 5.168032 10 N 9.352003 11.779258 12.249854 11.749686 12.726852 11 C 6.837591 6.565166 4.513865 4.002517 3.133134 12 C 6.900881 6.791896 3.015779 4.232119 3.728769 13 C 4.671126 6.139145 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958651 16 C 3.618596 2.337415 3.603349 2.806552 3.189199 17 C 4.741184 1.344730 3.989546 4.124539 4.394820 18 C 5.671788 2.401738 3.558695 5.043171 5.339598 19 C 5.857951 3.584032 2.339673 4.857800 5.125712 20 C 5.130551 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874386 3.235871 2.400579 3.214483 22 C 1.743768 5.046630 4.660755 2.909081 3.875541 23 C 1.714927 6.075683 7.056619 4.514657 5.441670 24 C 2.543135 6.206931 6.646974 4.946502 5.920775 25 C 3.989144 7.223036 7.692593 6.401177 7.377799 26 C 4.705533 8.066433 9.026001 7.372920 8.336043 27 C 6.079395 9.152278 10.065478 8.703591 9.673170 28 C 6.767376 9.478870 9.953969 9.170875 10.148370 29 C 6.299369 8.779713 8.768676 8.418918 9.386888 30 C 4.984021 7.642239 7.559874 7.035235 8.002685 31 C 8.196883 10.735210 11.208322 10.596931 11.574288 32 H 7.352853 6.856091 5.488256 4.584326 3.633548 33 H 7.406261 7.251614 2.738701 4.923623 4.573790 34 H 3.017621 2.587184 4.483211 2.439541 2.839297 35 H 6.323629 2.660105 4.490082 6.026422 6.367082 36 H 3.733661 5.620052 3.025161 3.327068 4.060254 37 H 2.444614 6.691400 8.094055 5.282510 6.154463 38 H 4.431330 8.048537 9.365078 7.234499 8.165488 39 H 6.775211 9.892676 11.078154 9.497963 10.455024 40 H 7.123121 9.274017 8.908960 9.031072 9.981135 41 H 4.918674 7.252589 6.638706 6.581628 7.521696 42 H 5.266862 6.498083 2.223530 3.351841 3.512731 43 H 4.665757 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149523 0.000000 10 N 15.697915 14.237321 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602171 13 C 3.608930 2.433198 1.453661 4.892777 12.324719 14 C 4.483031 2.890093 2.442431 3.774831 11.368315 15 C 4.963402 3.794775 3.314530 3.603532 10.970618 16 C 5.585589 4.287877 4.230783 4.023343 11.126605 17 C 6.164491 5.232352 5.153832 4.838813 11.390276 18 C 6.426789 5.895001 5.519400 5.128021 11.275599 19 C 5.684571 5.397177 4.753098 5.074056 11.463559 20 C 4.800756 4.314419 3.553019 4.521187 11.461342 21 C 5.792188 4.352712 3.768340 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766046 24 C 9.309587 7.570412 7.251794 1.377661 6.860226 25 C 10.640516 8.983637 8.579287 2.458656 5.385783 26 C 11.816793 10.045160 9.752338 3.743102 4.826375 27 C 13.051637 11.345194 10.984165 4.878497 3.505835 28 C 13.232065 11.694487 11.183002 5.072195 2.591197 29 C 12.201648 10.805738 10.184595 4.220037 3.506213 30 C 10.874597 9.433751 8.845829 2.835891 4.827376 31 C 14.590999 13.099043 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195391 33 H 2.149284 3.226969 2.128905 7.345165 14.520333 34 H 5.902527 4.280465 4.497733 4.099264 11.199912 35 H 7.457934 6.976287 6.602813 5.589699 11.059119 36 H 6.045342 4.895752 4.043622 2.567283 9.705366 37 H 10.040528 8.017697 8.055523 3.346330 7.734262 38 H 11.856883 9.961049 9.810082 4.102910 5.626888 39 H 13.959575 12.182859 11.891063 5.843220 3.488421 40 H 12.520681 11.278811 10.552371 4.848627 3.489105 41 H 10.099781 8.806450 8.111220 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124144 43 H 4.151366 2.778093 2.083262 5.080783 12.382856 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719052 4.143501 2.696361 1.568594 0.000000 16 C 5.114039 5.056302 3.897942 2.589579 1.478078 17 C 5.829825 5.736919 4.983532 3.819726 2.449178 18 C 6.391356 5.868032 5.300522 4.368464 2.816441 19 C 5.870414 4.958936 4.503416 3.885668 2.438438 20 C 4.940309 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467142 1.580615 22 C 6.622651 6.176566 3.871228 2.616972 2.687316 23 C 8.503032 8.397544 6.064571 4.789231 4.902416 24 C 8.808486 8.382394 6.025023 4.833169 4.740230 25 C 10.210789 9.654779 7.302055 6.185060 5.971843 26 C 11.291933 10.882158 8.500280 7.339175 7.180154 27 C 12.584527 12.072431 9.698319 8.585114 8.353659 28 C 12.902373 12.175170 9.860209 8.844151 8.506480 29 C 11.976985 11.099678 8.855916 7.920907 7.521898 30 C 10.613106 9.796624 7.529108 6.552900 6.196932 31 C 14.298762 13.510447 11.216727 10.236580 9.861774 32 H 1.080594 3.137306 4.464565 4.891814 5.498685 33 H 3.151066 1.079891 2.879851 4.054638 4.431274 34 H 5.195161 5.484131 4.174892 2.766663 2.218302 35 H 7.446404 6.914754 6.345708 5.379091 3.814333 36 H 5.972231 4.901546 2.750711 2.174615 2.208852 37 H 9.268469 9.315106 7.001845 5.728340 5.882285 38 H 11.217459 11.003567 8.619554 7.404042 7.348652 39 H 13.432248 13.013725 10.622421 9.482052 9.285675 40 H 12.407171 11.372990 9.224476 8.393380 7.923675 41 H 9.941885 8.980686 6.798037 5.919332 5.502466 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663989 2.647630 22 C 3.118183 4.180231 4.713448 4.635756 3.879626 23 C 4.785086 5.671953 6.422378 6.699596 6.157465 24 C 4.860954 5.630472 6.082335 6.238030 5.773439 25 C 6.105712 6.701390 6.967888 7.142105 6.826904 26 C 7.152649 7.720053 8.096480 8.395781 8.116373 27 C 8.357537 8.823650 9.067616 9.361359 9.172584 28 C 8.656077 9.037530 9.059696 9.245395 9.128751 29 C 7.821239 8.191623 8.072439 8.128962 8.010065 30 C 6.520140 6.991683 6.968974 7.001984 6.781296 31 C 10.015405 10.325112 10.263964 10.451432 10.404191 32 H 5.661053 6.307456 6.994117 6.625282 5.796123 33 H 5.513209 6.101517 5.983743 4.897231 3.913717 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727517 2.718332 37 H 5.621232 6.458012 7.295521 7.673838 7.171089 38 H 7.187341 7.815083 8.372919 8.753574 8.424246 39 H 9.204216 9.662325 9.976973 10.338254 10.159074 40 H 8.325668 8.618112 8.322360 8.283533 8.230962 41 H 5.995467 6.456669 6.291145 6.174270 5.936783 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342088 9.051068 9.478480 10.911175 33 H 5.010082 6.458027 8.786666 8.608779 9.785541 34 H 2.951541 3.071597 4.320587 4.694538 6.028778 35 H 4.933433 5.378251 6.852936 6.430151 7.136704 36 H 1.084755 2.125743 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474872 6.207077 7.351749 43 H 3.058582 4.074479 6.036185 6.089157 7.363570 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925678 13.247113 13.642952 12.775557 11.401226 33 H 11.073793 12.194132 12.174536 11.022704 9.774942 34 H 6.933350 8.210245 8.679284 7.984148 6.664301 35 H 8.200423 9.058862 8.984099 8.029255 7.051769 36 H 6.271368 7.330516 7.305556 6.206336 4.917095 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632442 9.740930 9.748217 8.641279 7.375084 43 H 8.490055 9.696192 9.919917 8.982781 7.668572 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069442 5.609527 6.086306 0.000000 35 H 10.102687 8.014935 6.976108 4.187844 0.000000 36 H 8.619642 6.899848 4.881128 3.960580 5.188711 37 H 6.628214 9.737434 9.759313 5.031189 7.670950 38 H 4.579060 11.772566 11.295534 6.808434 8.527254 39 H 2.673688 14.051941 13.176462 8.977324 9.942978 40 H 2.673785 13.254277 11.195596 8.607810 8.223857 41 H 4.593419 10.782265 8.884593 6.286263 6.423993 42 H 11.050829 5.198768 2.576540 4.790044 6.250704 43 H 11.275528 4.796831 3.545794 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634710 2.242910 0.000000 39 H 8.334092 4.693354 2.450718 0.000000 40 H 6.514890 6.336638 4.950989 4.298106 0.000000 41 H 4.098332 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476195 8.882835 10.717922 8.887724 43 H 3.195254 6.906435 8.553852 10.580903 9.396875 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011891 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816616319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2755 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2572 1356. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001013 0.000000084 -0.000000533 2 9 0.000000608 0.000001905 -0.000000474 3 9 0.000001335 -0.000000079 0.000000685 4 8 -0.000000405 0.000000004 -0.000000244 5 1 -0.000000367 0.000000079 -0.000000219 6 7 0.000000913 -0.000000050 0.000000453 7 7 0.000000080 -0.000000085 0.000000111 8 7 0.000000417 -0.000000373 0.000000377 9 7 -0.000000218 -0.000000269 -0.000000012 10 7 -0.000000625 -0.000000661 -0.000000107 11 6 0.000000400 0.000000106 0.000000157 12 6 0.000000887 -0.000000388 0.000000586 13 6 0.000000237 -0.000000631 0.000000366 14 6 0.000000051 -0.000000148 0.000000080 15 6 0.000000479 0.000000263 0.000000194 16 6 0.000000359 0.000000888 -0.000000177 17 6 0.000000800 0.000001321 -0.000000239 18 6 0.000001279 0.000001353 0.000000087 19 6 0.000001449 0.000000686 0.000000419 20 6 0.000001140 0.000000361 0.000000428 21 6 0.000000060 -0.000000201 0.000000149 22 6 -0.000000313 -0.000000135 -0.000000103 23 6 -0.000001140 0.000000027 -0.000000580 24 6 -0.000000749 -0.000000132 -0.000000303 25 6 -0.000000716 -0.000000251 -0.000000257 26 6 -0.000001202 -0.000000140 -0.000000534 27 6 -0.000001177 -0.000000228 -0.000000458 28 6 -0.000000687 -0.000000440 -0.000000141 29 6 -0.000000226 -0.000000564 0.000000139 30 6 -0.000000243 -0.000000463 0.000000060 31 6 -0.000000721 -0.000000543 -0.000000110 32 1 0.000000237 0.000000365 -0.000000038 33 1 0.000001220 -0.000000607 0.000000855 34 1 -0.000000079 0.000000989 -0.000000445 35 1 0.000001515 0.000001556 0.000000122 36 1 0.000000348 -0.000000534 0.000000408 37 1 -0.000001561 0.000000141 -0.000000826 38 1 -0.000001574 0.000000001 -0.000000773 39 1 -0.000001536 -0.000000171 -0.000000686 40 1 0.000000148 -0.000000706 0.000000358 41 1 0.000000108 -0.000000521 0.000000258 42 1 0.000000598 -0.000000824 0.000000628 43 1 -0.000000117 -0.000000985 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000040 Search for a local minimum. Step number 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 66 67 79 80 150 DE= -1.27D-11 DEPred=-1.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00037 0.00208 0.00272 0.00352 0.00745 Eigenvalues --- 0.00987 0.01043 0.01542 0.01627 0.01636 Eigenvalues --- 0.01840 0.01878 0.01946 0.01961 0.02074 Eigenvalues --- 0.02121 0.02132 0.02170 0.02199 0.02210 Eigenvalues --- 0.02211 0.02224 0.02235 0.02314 0.02358 Eigenvalues --- 0.02419 0.02469 0.02546 0.02588 0.02645 Eigenvalues --- 0.02943 0.03493 0.03914 0.05247 0.05257 Eigenvalues --- 0.05620 0.05891 0.06439 0.06555 0.06943 Eigenvalues --- 0.07480 0.08618 0.09202 0.10211 0.11772 Eigenvalues --- 0.12867 0.14012 0.14927 0.15844 0.15876 Eigenvalues --- 0.15938 0.15973 0.16003 0.16018 0.16070 Eigenvalues --- 0.16437 0.17668 0.19168 0.19596 0.21230 Eigenvalues --- 0.21826 0.22179 0.22679 0.22826 0.23836 Eigenvalues --- 0.24000 0.24241 0.24312 0.24642 0.24979 Eigenvalues --- 0.25104 0.25747 0.25929 0.26821 0.27718 Eigenvalues --- 0.28941 0.29236 0.30560 0.31009 0.32412 Eigenvalues --- 0.32952 0.34048 0.34413 0.34994 0.35069 Eigenvalues --- 0.35241 0.35354 0.35385 0.35421 0.35473 Eigenvalues --- 0.35487 0.35554 0.35639 0.35686 0.35944 Eigenvalues --- 0.36040 0.36111 0.37171 0.40310 0.42573 Eigenvalues --- 0.42658 0.42797 0.44959 0.46000 0.46199 Eigenvalues --- 0.46633 0.47529 0.47847 0.48522 0.49204 Eigenvalues --- 0.49967 0.50864 0.51824 0.52693 0.53453 Eigenvalues --- 0.54812 0.55999 0.56404 0.59631 0.60715 Eigenvalues --- 0.64839 0.69318 1.32358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.99050856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59565 0.40435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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3.04040 -0.00000 -0.00000 0.00000 0.00000 3.04041 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 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-0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.991712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736411 5.274831 7.320922 2 9 0 -1.123068 7.876744 3.772120 3 9 0 3.835477 9.718899 3.966015 4 8 0 3.139531 5.676846 4.877752 5 1 0 3.375772 5.429609 3.957699 6 7 0 5.315253 7.409282 0.968787 7 7 0 4.492625 6.003550 2.517643 8 7 0 4.995975 7.113691 3.109383 9 7 0 2.017744 7.547266 8.472103 10 7 0 -0.450945 9.375546 15.436313 11 6 0 4.704431 6.230980 1.235752 12 6 0 5.476655 7.937761 2.169073 13 6 0 4.934625 7.259143 4.554447 14 6 0 3.531358 6.986404 5.059809 15 6 0 2.381311 8.044119 4.921550 16 6 0 1.045415 7.519545 4.568109 17 6 0 0.091957 8.346655 4.105581 18 6 0 0.284431 9.777035 4.191868 19 6 0 1.559790 10.217602 4.181922 20 6 0 2.589970 9.395354 4.385749 21 6 0 3.041198 7.614146 6.291958 22 6 0 2.292258 6.927071 7.364078 23 6 0 1.092810 5.481146 8.897051 24 6 0 1.334499 6.743304 9.357976 25 6 0 0.942935 7.293605 10.668790 26 6 0 0.244885 6.523223 11.605651 27 6 0 -0.115728 7.053216 12.831455 28 6 0 0.219795 8.374866 13.142180 29 6 0 0.916786 9.154790 12.215427 30 6 0 1.272264 8.614003 10.991748 31 6 0 -0.151415 8.928559 14.411428 32 1 0 4.408235 5.522836 0.475171 33 1 0 5.924540 8.893009 2.399432 34 1 0 0.838239 6.466209 4.697961 35 1 0 -0.579221 10.397426 4.425236 36 1 0 3.648565 8.419286 6.691393 37 1 0 0.584132 4.666011 9.389189 38 1 0 -0.023158 5.497386 11.381842 39 1 0 -0.656288 6.448305 13.550002 40 1 0 1.176652 10.179033 12.456516 41 1 0 1.812107 9.211760 10.268497 42 1 0 5.280227 8.255185 4.811194 43 1 0 5.595965 6.520761 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950733 5.293231 0.000000 4 O 2.845952 4.922572 4.201642 0.000000 5 H 3.744694 5.124692 4.313862 0.981547 0.000000 6 N 7.596947 7.037696 4.062935 4.797406 4.076061 7 N 5.585628 6.051329 4.041466 2.740021 1.910636 8 N 5.634113 6.201948 2.977866 2.939054 2.486127 9 N 2.562875 5.662428 5.322121 4.204312 5.168032 10 N 9.352003 11.779285 12.249859 11.749686 12.726852 11 C 6.837592 6.565169 4.513868 4.002517 3.133133 12 C 6.900882 6.791895 3.015779 4.232118 3.728768 13 C 4.671129 6.139145 2.757676 2.414654 2.476555 14 C 3.356180 4.910654 2.958953 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603348 2.806552 3.189200 17 C 4.741176 1.344730 3.989545 4.124540 4.394823 18 C 5.671778 2.401738 3.558695 5.043171 5.339601 19 C 5.857943 3.584031 2.339673 4.857800 5.125714 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235873 2.400579 3.214484 22 C 1.743768 5.046632 4.660757 2.909081 3.875541 23 C 1.714927 6.075683 7.056621 4.514658 5.441671 24 C 2.543135 6.206940 6.646976 4.946502 5.920776 25 C 3.989144 7.223051 7.692596 6.401177 7.377799 26 C 4.705533 8.066444 9.026003 7.372921 8.336044 27 C 6.079395 9.152294 10.065481 8.703591 9.673170 28 C 6.767377 9.478893 9.953973 9.170875 10.148370 29 C 6.299369 8.779740 8.768681 8.418917 9.386888 30 C 4.984021 7.642263 7.559879 7.035235 8.002684 31 C 8.196883 10.735236 11.208327 10.596931 11.574288 32 H 7.352853 6.856097 5.488259 4.584326 3.633548 33 H 7.406261 7.251610 2.738698 4.923622 4.573789 34 H 3.017617 2.587183 4.483210 2.439541 2.839296 35 H 6.323616 2.660106 4.490082 6.026421 6.367084 36 H 3.733663 5.620052 3.025163 3.327068 4.060254 37 H 2.444614 6.691398 8.094056 5.282511 6.154464 38 H 4.431330 8.048541 9.365080 7.234500 8.165490 39 H 6.775212 9.892689 11.078156 9.497964 10.455025 40 H 7.123121 9.274048 8.908966 9.031071 9.981135 41 H 4.918673 7.252616 6.638712 6.581627 7.521695 42 H 5.266866 6.498082 2.223531 3.351841 3.512730 43 H 4.665763 6.966126 3.798177 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149522 0.000000 10 N 15.697915 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892774 12.324712 14 C 4.483031 2.890095 2.442431 3.774831 11.368314 15 C 4.963402 3.794778 3.314531 3.603536 10.970625 16 C 5.585587 4.287880 4.230783 4.023352 11.126621 17 C 6.164491 5.232358 5.153834 4.838822 11.390297 18 C 6.426793 5.895008 5.519404 5.128027 11.275617 19 C 5.684575 5.397183 4.753101 5.074059 11.463570 20 C 4.800758 4.314424 3.553021 4.521191 11.461349 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251793 1.377661 6.860225 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045161 9.752337 3.743102 4.826375 27 C 13.051637 11.345195 10.984164 4.878497 3.505834 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805737 10.184592 4.220037 3.506213 30 C 10.874596 9.433751 8.845826 2.835891 4.827376 31 C 14.590999 13.099042 12.550920 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902523 4.280465 4.497731 4.099276 11.199930 35 H 7.457939 6.976294 6.602817 5.589702 11.059137 36 H 6.045342 4.895754 4.043623 2.567280 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961050 9.810082 4.102910 5.626888 39 H 13.959575 12.182860 11.891062 5.843220 3.488420 40 H 12.520681 11.278809 10.552367 4.848626 3.489105 41 H 10.099780 8.806449 8.111216 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124137 43 H 4.151366 2.778092 2.083262 5.080777 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056300 3.897941 2.589579 1.478079 17 C 5.829830 5.736918 4.983532 3.819726 2.449179 18 C 6.391364 5.868034 5.300523 4.368464 2.816441 19 C 5.870421 4.958938 4.503417 3.885667 2.438437 20 C 4.940313 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616973 2.687317 23 C 8.503033 8.397544 6.064572 4.789233 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740233 25 C 10.210790 9.654778 7.302052 6.185060 5.971848 26 C 11.291934 10.882157 8.500277 7.339175 7.180157 27 C 12.584528 12.072430 9.698316 8.585114 8.353664 28 C 12.902373 12.175168 9.860203 8.844150 8.506486 29 C 11.976986 11.099676 8.855909 7.920906 7.521906 30 C 10.613107 9.796622 7.529102 6.552899 6.196939 31 C 14.298763 13.510444 11.216720 10.236579 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195158 5.484127 4.174891 2.766663 2.218302 35 H 7.446412 6.914757 6.345708 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208852 37 H 9.268470 9.315107 7.001847 5.728342 5.882285 38 H 11.217460 11.003567 8.619554 7.404043 7.348653 39 H 13.432249 13.013724 10.622419 9.482052 9.285678 40 H 12.407171 11.372986 9.224468 8.393378 7.923684 41 H 9.941885 8.980683 6.798029 5.919330 5.502474 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085123 3.663987 2.647630 22 C 3.118186 4.180233 4.713447 4.635755 3.879626 23 C 4.785087 5.671952 6.422375 6.699592 6.157464 24 C 4.860961 5.630479 6.082339 6.238031 5.773441 25 C 6.105723 6.701402 6.967896 7.142109 6.826908 26 C 7.152657 7.720062 8.096484 8.395783 8.116376 27 C 8.357548 8.823661 9.067623 9.361364 9.172588 28 C 8.656091 9.037547 9.059710 9.245404 9.128758 29 C 7.821256 8.191644 8.072457 8.128975 8.010073 30 C 6.520156 6.991702 6.968991 7.001995 6.781304 31 C 10.015420 10.325131 10.263980 10.451443 10.404198 32 H 5.661055 6.307462 6.994126 6.625290 5.796128 33 H 5.513205 6.101514 5.983741 4.897230 3.913715 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477680 4.397858 4.405509 3.727515 2.718332 37 H 5.621232 6.458010 7.295515 7.673833 7.171087 38 H 7.187345 7.815086 8.372917 8.753572 8.424246 39 H 9.204225 9.662334 9.976978 10.338256 10.159077 40 H 8.325687 8.618137 8.322384 8.283549 8.230972 41 H 5.995484 6.456692 6.291165 6.174284 5.936793 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010081 6.458026 8.786666 8.608777 9.785539 34 H 2.951544 3.071603 4.320592 4.694549 6.028792 35 H 4.933429 5.378247 6.852928 6.430152 7.136710 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148381 6.474874 6.207075 7.351746 43 H 3.058582 4.074478 6.036186 6.089153 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247115 13.642955 12.775559 11.401229 33 H 11.073791 12.194130 12.174532 11.022699 9.774938 34 H 6.933361 8.210259 8.679301 7.984167 6.664319 35 H 8.200424 9.058868 8.984113 8.029275 7.051785 36 H 6.271366 7.330513 7.305553 6.206331 4.917090 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632440 9.740927 9.748212 8.641272 7.375077 43 H 8.490050 9.696185 9.919906 8.982768 7.668560 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069460 5.609526 6.086301 0.000000 35 H 10.102703 8.014945 6.976107 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960582 5.188707 37 H 6.628214 9.737435 9.759313 5.031193 7.670941 38 H 4.579060 11.772568 11.295533 6.808442 8.527248 39 H 2.673688 14.051943 13.176460 8.977336 9.942980 40 H 2.673785 13.254279 11.195591 8.607831 8.223882 41 H 4.593419 10.782267 8.884588 6.286282 6.424014 42 H 11.050822 5.198768 2.576540 4.790043 6.250703 43 H 11.275516 4.796830 3.545796 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242911 0.000000 39 H 8.334090 4.693355 2.450719 0.000000 40 H 6.514884 6.336638 4.950989 4.298106 0.000000 41 H 4.098326 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882835 10.717920 8.887715 43 H 3.195254 6.906437 8.553851 10.580898 9.396859 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011877 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813351602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000006 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 0.000000069 -0.000000511 2 9 0.000000624 0.000001921 -0.000000479 3 9 0.000001328 -0.000000093 0.000000704 4 8 -0.000000413 -0.000000010 -0.000000244 5 1 -0.000000388 0.000000113 -0.000000206 6 7 0.000000894 -0.000000066 0.000000468 7 7 0.000000039 -0.000000055 0.000000093 8 7 0.000000400 -0.000000393 0.000000346 9 7 -0.000000313 -0.000000201 -0.000000040 10 7 -0.000000757 -0.000000497 0.000000185 11 6 0.000000398 0.000000135 0.000000151 12 6 0.000000922 -0.000000399 0.000000573 13 6 0.000000316 -0.000000619 0.000000381 14 6 0.000000044 -0.000000239 0.000000134 15 6 0.000000519 0.000000394 0.000000040 16 6 0.000000384 0.000000874 -0.000000155 17 6 0.000000710 0.000001364 -0.000000155 18 6 0.000001321 0.000001242 0.000000160 19 6 0.000001533 0.000000832 0.000000410 20 6 0.000001043 0.000000227 0.000000393 21 6 0.000000120 -0.000000230 0.000000154 22 6 -0.000000338 -0.000000154 -0.000000100 23 6 -0.000001162 0.000000017 -0.000000587 24 6 -0.000000699 -0.000000166 -0.000000304 25 6 -0.000000725 -0.000000261 -0.000000265 26 6 -0.000001176 -0.000000200 -0.000000482 27 6 -0.000001158 -0.000000246 -0.000000447 28 6 -0.000000704 -0.000000402 -0.000000127 29 6 -0.000000273 -0.000000547 0.000000114 30 6 -0.000000262 -0.000000383 0.000000065 31 6 -0.000000583 -0.000000737 -0.000000448 32 1 0.000000208 0.000000376 -0.000000029 33 1 0.000001249 -0.000000612 0.000000865 34 1 -0.000000087 0.000000969 -0.000000418 35 1 0.000001489 0.000001567 0.000000061 36 1 0.000000357 -0.000000550 0.000000399 37 1 -0.000001549 0.000000150 -0.000000830 38 1 -0.000001523 -0.000000007 -0.000000749 39 1 -0.000001500 -0.000000194 -0.000000685 40 1 0.000000109 -0.000000690 0.000000322 41 1 0.000000080 -0.000000515 0.000000258 42 1 0.000000597 -0.000000814 0.000000631 43 1 -0.000000131 -0.000000967 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000651 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 0.000000044 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 67 79 80 151 DE= -2.36D-11 DEPred=-8.99D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00025 0.00209 0.00295 0.00372 0.00744 Eigenvalues --- 0.00999 0.01102 0.01541 0.01630 0.01635 Eigenvalues --- 0.01840 0.01879 0.01944 0.01961 0.02075 Eigenvalues --- 0.02121 0.02132 0.02170 0.02199 0.02209 Eigenvalues --- 0.02212 0.02224 0.02235 0.02313 0.02369 Eigenvalues --- 0.02419 0.02468 0.02546 0.02588 0.02656 Eigenvalues --- 0.02970 0.03484 0.03909 0.05252 0.05255 Eigenvalues --- 0.05621 0.05893 0.06438 0.06554 0.06949 Eigenvalues --- 0.07484 0.08686 0.09208 0.10289 0.11822 Eigenvalues --- 0.12972 0.14107 0.14939 0.15844 0.15876 Eigenvalues --- 0.15939 0.15991 0.16005 0.16017 0.16073 Eigenvalues --- 0.16449 0.17672 0.19134 0.19596 0.21230 Eigenvalues --- 0.21828 0.22187 0.22666 0.22832 0.23831 Eigenvalues --- 0.24001 0.24265 0.24344 0.24631 0.24979 Eigenvalues --- 0.25125 0.25730 0.25927 0.26953 0.27816 Eigenvalues --- 0.29085 0.29378 0.30723 0.31005 0.32408 Eigenvalues --- 0.32955 0.34090 0.34429 0.34995 0.35072 Eigenvalues --- 0.35239 0.35384 0.35392 0.35421 0.35465 Eigenvalues --- 0.35483 0.35554 0.35646 0.35686 0.35946 Eigenvalues --- 0.36041 0.36110 0.37168 0.40318 0.42621 Eigenvalues --- 0.42637 0.42791 0.44771 0.46008 0.46258 Eigenvalues --- 0.46645 0.47530 0.47938 0.48525 0.49279 Eigenvalues --- 0.50089 0.50897 0.51845 0.52694 0.53402 Eigenvalues --- 0.54805 0.56017 0.56405 0.59618 0.60701 Eigenvalues --- 0.64836 0.69361 1.33980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.12740288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52070 0.47930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 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-2.52422 -0.00000 -0.00000 -0.00000 -0.00001 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 0.00000 -0.00000 -0.00000 -0.00001 -2.08269 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 0.00001 -0.00000 0.00000 -0.08938 D76 3.02497 0.00000 0.00000 -0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00001 -0.00000 0.00000 1.25001 D78 -1.91883 0.00000 0.00000 -0.00000 0.00000 -1.91882 D79 -2.68621 0.00000 0.00000 -0.00000 0.00000 -2.68621 D80 0.42815 0.00000 0.00000 -0.00000 0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D86 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D87 -0.00369 0.00000 0.00000 0.00000 0.00000 -0.00369 D88 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D89 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000004 0.000004 NO Predicted change in Energy=-2.982091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736411 5.274831 7.320923 2 9 0 -1.123065 7.876744 3.772113 3 9 0 3.835481 9.718899 3.966022 4 8 0 3.139529 5.676846 4.877753 5 1 0 3.375770 5.429610 3.957699 6 7 0 5.315252 7.409283 0.968789 7 7 0 4.492621 6.003552 2.517643 8 7 0 4.995974 7.113691 3.109384 9 7 0 2.017742 7.547267 8.472104 10 7 0 -0.450941 9.375544 15.436317 11 6 0 4.704427 6.230983 1.235752 12 6 0 5.476657 7.937761 2.169075 13 6 0 4.934624 7.259142 4.554449 14 6 0 3.531357 6.986403 5.059810 15 6 0 2.381311 8.044120 4.921551 16 6 0 1.045415 7.519546 4.568109 17 6 0 0.091959 8.346655 4.105575 18 6 0 0.284434 9.777035 4.191856 19 6 0 1.559793 10.217602 4.181915 20 6 0 2.589971 9.395354 4.385748 21 6 0 3.041197 7.614146 6.291959 22 6 0 2.292257 6.927072 7.364079 23 6 0 1.092810 5.481146 8.897053 24 6 0 1.334498 6.743305 9.357976 25 6 0 0.942934 7.293605 10.668790 26 6 0 0.244887 6.523222 11.605654 27 6 0 -0.115725 7.053214 12.831458 28 6 0 0.219796 8.374865 13.142182 29 6 0 0.916783 9.154791 12.215427 30 6 0 1.272260 8.614004 10.991748 31 6 0 -0.151412 8.928557 14.411431 32 1 0 4.408228 5.522841 0.475170 33 1 0 5.924544 8.893007 2.399435 34 1 0 0.838238 6.466210 4.697965 35 1 0 -0.579219 10.397427 4.425217 36 1 0 3.648565 8.419286 6.691393 37 1 0 0.584133 4.666011 9.389191 38 1 0 -0.023153 5.497384 11.381845 39 1 0 -0.656281 6.448302 13.550007 40 1 0 1.176647 10.179034 12.456515 41 1 0 1.812101 9.211763 10.268496 42 1 0 5.280228 8.255182 4.811196 43 1 0 5.595963 6.520758 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247915 0.000000 3 F 5.950730 5.293233 0.000000 4 O 2.845951 4.922570 4.201641 0.000000 5 H 3.744693 5.124687 4.313861 0.981547 0.000000 6 N 7.596947 7.037690 4.062936 4.797406 4.076062 7 N 5.585627 6.051320 4.041465 2.740021 1.910636 8 N 5.634112 6.201943 2.977865 2.939054 2.486127 9 N 2.562875 5.662432 5.322117 4.204312 5.168032 10 N 9.352003 11.779295 12.249856 11.749686 12.726852 11 C 6.837591 6.565159 4.513867 4.002517 3.133134 12 C 6.900881 6.791891 3.015780 4.232119 3.728769 13 C 4.671128 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618592 2.337415 3.603349 2.806552 3.189198 17 C 4.741180 1.344730 3.989546 4.124538 4.394818 18 C 5.671785 2.401738 3.558695 5.043170 5.339596 19 C 5.857948 3.584032 2.339673 4.857800 5.125711 20 C 5.130549 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046635 4.660754 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514657 5.441670 24 C 2.543135 6.206945 6.646973 4.946501 5.920775 25 C 3.989144 7.223058 7.692593 6.401176 7.377799 26 C 4.705533 8.066454 9.026000 7.372920 8.336043 27 C 6.079395 9.152304 10.065478 8.703591 9.673170 28 C 6.767376 9.478902 9.953970 9.170874 10.148370 29 C 6.299369 8.779746 8.768678 8.418917 9.386888 30 C 4.984021 7.642268 7.559875 7.035235 8.002684 31 C 8.196883 10.735246 11.208324 10.596930 11.574288 32 H 7.352853 6.856085 5.488259 4.584326 3.633548 33 H 7.406261 7.251609 2.738700 4.923622 4.573790 34 H 3.017616 2.587183 4.483212 2.439541 2.839296 35 H 6.323626 2.660105 4.490082 6.026421 6.367080 36 H 3.733663 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691405 8.094053 5.282510 6.154463 38 H 4.431330 8.048552 9.365077 7.234499 8.165489 39 H 6.775212 9.892701 11.078154 9.497963 10.455024 40 H 7.123121 9.274053 8.908962 9.031071 9.981135 41 H 4.918673 7.252618 6.638707 6.581627 7.521695 42 H 5.266864 6.498082 2.223529 3.351841 3.512731 43 H 4.665761 6.966124 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237319 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892774 12.324712 14 C 4.483031 2.890094 2.442431 3.774830 11.368314 15 C 4.963401 3.794775 3.314530 3.603536 10.970626 16 C 5.585586 4.287875 4.230781 4.023352 11.126623 17 C 6.164485 5.232349 5.153829 4.838825 11.390306 18 C 6.426783 5.894998 5.519398 5.128034 11.275631 19 C 5.684567 5.397175 4.753096 5.074064 11.463581 20 C 4.800754 4.314419 3.553018 4.521191 11.461352 21 C 5.792187 4.352712 3.768340 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870240 23 C 9.187170 7.247654 7.169170 2.303245 7.766046 24 C 9.309587 7.570412 7.251793 1.377661 6.860225 25 C 10.640516 8.983636 8.579285 2.458656 5.385783 26 C 11.816793 10.045160 9.752337 3.743102 4.826375 27 C 13.051636 11.345194 10.984163 4.878497 3.505834 28 C 13.232064 11.694485 11.182999 5.072195 2.591197 29 C 12.201648 10.805737 10.184592 4.220037 3.506213 30 C 10.874596 9.433750 8.845826 2.835891 4.827376 31 C 14.590998 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195393 33 H 2.149284 3.226969 2.128905 7.345164 14.520329 34 H 5.902525 4.280464 4.497732 4.099272 11.199928 35 H 7.457928 6.976284 6.602811 5.589714 11.059159 36 H 6.045341 4.895753 4.043622 2.567281 9.705363 37 H 10.040528 8.017697 8.055523 3.346330 7.734262 38 H 11.856883 9.961049 9.810081 4.102910 5.626888 39 H 13.959575 12.182859 11.891061 5.843220 3.488420 40 H 12.520680 11.278809 10.552367 4.848626 3.489105 41 H 10.099780 8.806448 8.111217 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954513 12.124137 43 H 4.151366 2.778092 2.083262 5.080778 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719052 4.143501 2.696361 1.568594 0.000000 16 C 5.114036 5.056300 3.897941 2.589579 1.478078 17 C 5.829821 5.736915 4.983531 3.819726 2.449178 18 C 6.391352 5.868028 5.300522 4.368464 2.816441 19 C 5.870412 4.958933 4.503416 3.885668 2.438438 20 C 4.940308 3.920608 3.176360 2.672753 1.468488 21 C 5.499518 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808486 8.382393 6.025021 4.833169 4.740233 25 C 10.210789 9.654778 7.302052 6.185060 5.971848 26 C 11.291933 10.882157 8.500277 7.339175 7.180158 27 C 12.584527 12.072429 9.698315 8.585113 8.353665 28 C 12.902373 12.175168 9.860203 8.844150 8.506487 29 C 11.976985 11.099676 8.855910 7.920906 7.521906 30 C 10.613106 9.796622 7.529103 6.552899 6.196939 31 C 14.298762 13.510444 11.216720 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891814 5.498685 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195159 5.484129 4.174892 2.766663 2.218302 35 H 7.446399 6.914750 6.345708 5.379092 3.814333 36 H 5.972231 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001845 5.728341 5.882285 38 H 11.217459 11.003566 8.619553 7.404042 7.348654 39 H 13.432248 13.013724 10.622417 9.482051 9.285680 40 H 12.407171 11.372986 9.224469 8.393378 7.923684 41 H 9.941885 8.980683 6.798031 5.919331 5.502474 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180725 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663991 2.647630 22 C 3.118186 4.180236 4.713453 4.635759 3.879627 23 C 4.785088 5.671957 6.422383 6.699598 6.157466 24 C 4.860961 5.630484 6.082347 6.238038 5.773442 25 C 6.105724 6.701408 6.967906 7.142117 6.826910 26 C 7.152659 7.720070 8.096496 8.395792 8.116378 27 C 8.357550 8.823670 9.067637 9.361373 9.172591 28 C 8.656092 9.037555 9.059723 9.245413 9.128760 29 C 7.821256 8.191650 8.072468 8.128982 8.010075 30 C 6.520155 6.991707 6.969000 7.002002 6.781305 31 C 10.015422 10.325140 10.263994 10.451453 10.404201 32 H 5.661050 6.307451 6.994112 6.625279 5.796123 33 H 5.513206 6.101513 5.983738 4.897228 3.913716 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405513 3.727518 2.718332 37 H 5.621234 6.458016 7.295524 7.673839 7.171089 38 H 7.187348 7.815095 8.372930 8.753581 8.424248 39 H 9.204228 9.662344 9.976993 10.338267 10.159080 40 H 8.325686 8.618142 8.322394 8.283556 8.230973 41 H 5.995483 6.456694 6.291172 6.174289 5.936793 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342089 9.051069 9.478481 10.911176 33 H 5.010082 6.458026 8.786666 8.608778 9.785539 34 H 2.951542 3.071600 4.320589 4.694546 6.028789 35 H 4.933435 5.378257 6.852942 6.430166 7.136726 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207074 7.351745 43 H 3.058583 4.074479 6.036185 6.089153 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247114 13.642954 12.775558 11.401227 33 H 11.073791 12.194129 12.174533 11.022700 9.774939 34 H 6.933359 8.210257 8.679299 7.984164 6.664315 35 H 8.200444 9.058889 8.984133 8.029292 7.051801 36 H 6.271366 7.330513 7.305553 6.206332 4.917092 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632438 9.740925 9.748211 8.641272 7.375078 43 H 8.490049 9.696185 9.919907 8.982770 7.668563 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069457 5.609525 6.086304 0.000000 35 H 10.102725 8.014929 6.976103 4.187844 0.000000 36 H 8.619638 6.899848 4.881127 3.960581 5.188714 37 H 6.628214 9.737434 9.759313 5.031191 7.670955 38 H 4.579060 11.772567 11.295532 6.808441 8.527268 39 H 2.673688 14.051942 13.176460 8.977335 9.943003 40 H 2.673785 13.254278 11.195592 8.607827 8.223899 41 H 4.593419 10.782266 8.884589 6.286277 6.424027 42 H 11.050821 5.198768 2.576540 4.790044 6.250705 43 H 11.275517 4.796831 3.545795 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242911 0.000000 39 H 8.334090 4.693354 2.450718 0.000000 40 H 6.514885 6.336638 4.950989 4.298106 0.000000 41 H 4.098327 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476195 8.882833 10.717918 8.887716 43 H 3.195255 6.906435 8.553849 10.580896 9.396862 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011881 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813236562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 0.000000085 -0.000000523 2 9 0.000000612 0.000001925 -0.000000464 3 9 0.000001278 -0.000000110 0.000000628 4 8 -0.000000421 -0.000000043 -0.000000240 5 1 -0.000000378 0.000000101 -0.000000205 6 7 0.000000891 -0.000000038 0.000000465 7 7 0.000000121 -0.000000098 0.000000106 8 7 0.000000396 -0.000000360 0.000000320 9 7 -0.000000202 -0.000000257 -0.000000008 10 7 -0.000000740 -0.000000531 0.000000096 11 6 0.000000429 0.000000101 0.000000192 12 6 0.000000853 -0.000000394 0.000000580 13 6 0.000000299 -0.000000642 0.000000363 14 6 0.000000003 -0.000000173 0.000000028 15 6 0.000000547 0.000000305 0.000000127 16 6 0.000000364 0.000000911 -0.000000243 17 6 0.000000727 0.000001197 -0.000000185 18 6 0.000001293 0.000001435 0.000000129 19 6 0.000001575 0.000000631 0.000000472 20 6 0.000001103 0.000000427 0.000000401 21 6 0.000000051 -0.000000175 0.000000213 22 6 -0.000000305 -0.000000140 -0.000000099 23 6 -0.000001158 0.000000029 -0.000000597 24 6 -0.000000724 -0.000000170 -0.000000325 25 6 -0.000000708 -0.000000255 -0.000000266 26 6 -0.000001212 -0.000000178 -0.000000455 27 6 -0.000001139 -0.000000041 -0.000000411 28 6 -0.000000740 -0.000000361 -0.000000005 29 6 -0.000000334 -0.000000660 0.000000268 30 6 -0.000000242 -0.000000390 0.000000103 31 6 -0.000000528 -0.000000810 -0.000000630 32 1 0.000000237 0.000000365 -0.000000039 33 1 0.000001216 -0.000000601 0.000000855 34 1 -0.000000077 0.000000960 -0.000000466 35 1 0.000001486 0.000001568 0.000000187 36 1 0.000000361 -0.000000536 0.000000409 37 1 -0.000001568 0.000000146 -0.000000832 38 1 -0.000001556 -0.000000018 -0.000000775 39 1 -0.000001523 -0.000000182 -0.000000723 40 1 0.000000137 -0.000000722 0.000000316 41 1 0.000000116 -0.000000520 0.000000247 42 1 0.000000596 -0.000000805 0.000000631 43 1 -0.000000116 -0.000000976 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000059 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 66 67 79 80 152 DE= 3.46D-11 DEPred=-2.98D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00037 0.00209 0.00289 0.00336 0.00758 Eigenvalues --- 0.01042 0.01152 0.01547 0.01628 0.01666 Eigenvalues --- 0.01842 0.01879 0.01957 0.01971 0.02074 Eigenvalues --- 0.02121 0.02136 0.02170 0.02199 0.02210 Eigenvalues --- 0.02216 0.02225 0.02235 0.02324 0.02368 Eigenvalues --- 0.02424 0.02502 0.02552 0.02603 0.02642 Eigenvalues --- 0.02962 0.03593 0.04021 0.05250 0.05271 Eigenvalues --- 0.05638 0.05896 0.06454 0.06554 0.06996 Eigenvalues --- 0.07484 0.08680 0.09199 0.10220 0.11842 Eigenvalues --- 0.12899 0.13942 0.14958 0.15849 0.15879 Eigenvalues --- 0.15939 0.15992 0.16004 0.16017 0.16083 Eigenvalues --- 0.16435 0.17664 0.19345 0.19662 0.21232 Eigenvalues --- 0.21900 0.22228 0.22666 0.22842 0.23863 Eigenvalues --- 0.24033 0.24253 0.24386 0.24638 0.24981 Eigenvalues --- 0.25125 0.25767 0.25978 0.26926 0.27843 Eigenvalues --- 0.29003 0.29336 0.30612 0.31056 0.32431 Eigenvalues --- 0.32974 0.34074 0.34419 0.34998 0.35074 Eigenvalues --- 0.35252 0.35357 0.35383 0.35428 0.35470 Eigenvalues --- 0.35483 0.35554 0.35649 0.35698 0.35960 Eigenvalues --- 0.36041 0.36112 0.37164 0.40355 0.42595 Eigenvalues --- 0.42690 0.42859 0.44970 0.46015 0.46317 Eigenvalues --- 0.46646 0.47605 0.47940 0.48553 0.49258 Eigenvalues --- 0.50182 0.50878 0.51875 0.52723 0.53373 Eigenvalues --- 0.54851 0.56072 0.56407 0.59647 0.60737 Eigenvalues --- 0.64836 0.69500 1.33023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.75824439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59787 0.40213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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3.04040 0.00000 0.00000 0.00002 0.00002 3.04042 D55 -2.52422 0.00000 0.00000 0.00001 0.00002 -2.52421 D56 0.48890 0.00000 0.00000 0.00001 0.00001 0.48891 D57 1.18737 0.00000 0.00000 0.00002 0.00002 1.18740 D58 -2.08269 0.00000 0.00000 0.00002 0.00002 -2.08267 D59 -0.21595 -0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56736 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00001 0.00001 -2.48363 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 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0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000023 0.000004 NO Predicted change in Energy=-1.590641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736432 5.274823 7.320925 2 9 0 -1.123075 7.876764 3.772168 3 9 0 3.835478 9.718895 3.965999 4 8 0 3.139534 5.676844 4.877747 5 1 0 3.375772 5.429608 3.957693 6 7 0 5.315240 7.409276 0.968775 7 7 0 4.492623 6.003543 2.517635 8 7 0 4.995973 7.113686 3.109372 9 7 0 2.017757 7.547261 8.472104 10 7 0 -0.450988 9.375561 15.436287 11 6 0 4.704422 6.230973 1.235743 12 6 0 5.476647 7.937756 2.169059 13 6 0 4.934629 7.259140 4.554437 14 6 0 3.531364 6.986401 5.059805 15 6 0 2.381320 8.044119 4.921555 16 6 0 1.045418 7.519551 4.568125 17 6 0 0.091956 8.346668 4.105617 18 6 0 0.284437 9.777048 4.191914 19 6 0 1.559797 10.217607 4.181952 20 6 0 2.589978 9.395355 4.385757 21 6 0 3.041212 7.614141 6.291959 22 6 0 2.292275 6.927065 7.364080 23 6 0 1.092828 5.481139 8.897053 24 6 0 1.334512 6.743299 9.357976 25 6 0 0.942940 7.293602 10.668786 26 6 0 0.244892 6.523219 11.605649 27 6 0 -0.115733 7.053216 12.831447 28 6 0 0.219776 8.374871 13.142166 29 6 0 0.916765 9.154796 12.215413 30 6 0 1.272255 8.614005 10.991739 31 6 0 -0.151447 8.928568 14.411408 32 1 0 4.408224 5.522828 0.475164 33 1 0 5.924531 8.893005 2.399415 34 1 0 0.838241 6.466214 4.697969 35 1 0 -0.579209 10.397439 4.425305 36 1 0 3.648583 8.419279 6.691393 37 1 0 0.584150 4.666004 9.389191 38 1 0 -0.023140 5.497378 11.381844 39 1 0 -0.656292 6.448305 13.549995 40 1 0 1.176621 10.179042 12.456497 41 1 0 1.812097 9.211763 10.268488 42 1 0 5.280232 8.255181 4.811181 43 1 0 5.595971 6.520758 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950739 5.293228 0.000000 4 O 2.845951 4.922579 4.201642 0.000000 5 H 3.744693 5.124707 4.313859 0.981547 0.000000 6 N 7.596945 7.037717 4.062929 4.797403 4.076059 7 N 5.585625 6.051353 4.041464 2.740020 1.910634 8 N 5.634111 6.201962 2.977864 2.939053 2.486125 9 N 2.562875 5.662402 5.322131 4.204312 5.168033 10 N 9.352003 11.779209 12.249865 11.749687 12.726853 11 C 6.837589 6.565196 4.513863 4.002515 3.133131 12 C 6.900880 6.791908 3.015773 4.232116 3.728766 13 C 4.671128 6.139151 2.757678 2.414654 2.476555 14 C 3.356180 4.910657 2.958956 1.378991 1.913757 15 C 3.720464 3.691867 2.415064 2.486120 2.958654 16 C 3.618593 2.337415 3.603346 2.806556 3.189207 17 C 4.741174 1.344730 3.989543 4.124545 4.394834 18 C 5.671774 2.401739 3.558695 5.043175 5.339611 19 C 5.857940 3.584030 2.339673 4.857800 5.125718 20 C 5.130550 4.058247 1.353567 3.790962 4.065448 21 C 2.869430 4.874382 3.235882 2.400579 3.214485 22 C 1.743768 5.046620 4.660766 2.909081 3.875541 23 C 1.714927 6.075664 7.056628 4.514657 5.441670 24 C 2.543135 6.206909 6.646985 4.946502 5.920776 25 C 3.989144 7.223007 7.692605 6.401177 7.377799 26 C 4.705533 8.066401 9.026012 7.372921 8.336044 27 C 6.079396 9.152240 10.065489 8.703592 9.673171 28 C 6.767377 9.478830 9.953981 9.170876 10.148371 29 C 6.299369 8.779675 8.768690 8.418919 9.386889 30 C 4.984022 7.642207 7.559888 7.035236 8.002685 31 C 8.196883 10.735165 11.208334 10.596932 11.574289 32 H 7.352851 6.856129 5.488255 4.584324 3.633545 33 H 7.406259 7.251617 2.738690 4.923620 4.573787 34 H 3.017624 2.587184 4.483207 2.439543 2.839300 35 H 6.323607 2.660109 4.490082 6.026422 6.367094 36 H 3.733662 5.620046 3.025178 3.327069 4.060255 37 H 2.444614 6.691378 8.094063 5.282510 6.154463 38 H 4.431330 8.048509 9.365089 7.234500 8.165489 39 H 6.775212 9.892637 11.078164 9.497965 10.455025 40 H 7.123121 9.273977 8.908974 9.031073 9.981136 41 H 4.918673 7.252560 6.638721 6.581628 7.521696 42 H 5.266865 6.498083 2.223534 3.351842 3.512731 43 H 4.665760 6.966133 3.798180 2.600942 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197096 6.630514 6.149524 0.000000 10 N 15.697917 14.237323 13.665223 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200331 14.602174 13 C 3.608930 2.433198 1.453661 4.892777 12.324723 14 C 4.483030 2.890096 2.442431 3.774832 11.368316 15 C 4.963404 3.794782 3.314532 3.603532 10.970611 16 C 5.585594 4.287890 4.230788 4.023340 11.126588 17 C 6.164509 5.232378 5.153846 4.838798 11.390237 18 C 6.426815 5.895030 5.519417 5.127999 11.275548 19 C 5.684591 5.397198 4.753110 5.074039 11.463523 20 C 4.800763 4.314432 3.553025 4.521186 11.461331 21 C 5.792190 4.352716 3.768342 2.409349 9.945693 22 C 7.090189 5.402078 5.044537 1.299122 8.870240 23 C 9.187169 7.247654 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251795 1.377661 6.860225 25 C 10.640517 8.983638 8.579289 2.458656 5.385783 26 C 11.816794 10.045161 9.752340 3.743103 4.826375 27 C 13.051638 11.345196 10.984168 4.878497 3.505834 28 C 13.232067 11.694489 11.183005 5.072195 2.591196 29 C 12.201651 10.805741 10.184598 4.220037 3.506212 30 C 10.874599 9.433754 8.845832 2.835891 4.827375 31 C 14.591001 13.099045 12.550926 6.472155 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195391 33 H 2.149283 3.226969 2.128905 7.345166 14.520336 34 H 5.902523 4.280470 4.497732 4.099269 11.199906 35 H 7.457965 6.976317 6.602830 5.589663 11.059042 36 H 6.045346 4.895757 4.043625 2.567282 9.705367 37 H 10.040526 8.017696 8.055523 3.346329 7.734262 38 H 11.856883 9.961050 9.810084 4.102910 5.626888 39 H 13.959576 12.182860 11.891065 5.843220 3.488420 40 H 12.520685 11.278814 10.552375 4.848626 3.489104 41 H 10.099784 8.806452 8.111223 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954518 12.124151 43 H 4.151367 2.778091 2.083262 5.080780 12.382861 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719058 4.143500 2.696359 1.568591 0.000000 16 C 5.114050 5.056303 3.897943 2.589580 1.478079 17 C 5.829852 5.736929 4.983536 3.819728 2.449179 18 C 6.391390 5.868048 5.300526 4.368464 2.816441 19 C 5.870439 4.958948 4.503416 3.885664 2.438435 20 C 4.940321 3.920612 3.176359 2.672753 1.468489 21 C 5.499522 4.799413 2.594231 1.467143 1.580615 22 C 6.622652 6.176566 3.871228 2.616973 2.687316 23 C 8.503031 8.397544 6.064573 4.789233 4.902414 24 C 8.808487 8.382394 6.025025 4.833170 4.740229 25 C 10.210790 9.654781 7.302057 6.185062 5.971841 26 C 11.291933 10.882160 8.500283 7.339176 7.180151 27 C 12.584528 12.072433 9.698323 8.585116 8.353655 28 C 12.902374 12.175173 9.860213 8.844152 8.506475 29 C 11.976988 11.099681 8.855919 7.920908 7.521894 30 C 10.613108 9.796627 7.529110 6.552901 6.196929 31 C 14.298763 13.510450 11.216731 10.236581 9.861768 32 H 1.080594 3.137306 4.464565 4.891815 5.498693 33 H 3.151065 1.079891 2.879851 4.054635 4.431269 34 H 5.195161 5.484125 4.174892 2.766664 2.218303 35 H 7.446442 6.914772 6.345707 5.379087 3.814330 36 H 5.972235 4.901549 2.750712 2.174617 2.208852 37 H 9.268467 9.315106 7.001848 5.728342 5.882283 38 H 11.217458 11.003568 8.619557 7.404044 7.348649 39 H 13.432248 13.013727 10.622425 9.482053 9.285671 40 H 12.407174 11.372993 9.224479 8.393380 7.923671 41 H 9.941888 8.980688 6.798038 5.919332 5.502463 42 H 4.148823 2.668359 1.085107 2.174892 2.908680 43 H 3.893029 3.180727 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773665 2.379243 1.349347 0.000000 20 C 2.436712 2.723662 2.344949 1.333756 0.000000 21 C 2.638891 3.743634 4.085115 3.663980 2.647630 22 C 3.118182 4.180222 4.713433 4.635744 3.879626 23 C 4.785081 5.671936 6.422356 6.699579 6.157463 24 C 4.860948 5.630454 6.082309 6.238012 5.773436 25 C 6.105704 6.701366 6.967855 7.142082 6.826900 26 C 7.152640 7.720028 8.096445 8.395757 8.116368 27 C 8.357526 8.823620 9.067575 9.361332 9.172578 28 C 8.656064 9.037497 9.059652 9.245365 9.128743 29 C 7.821227 8.191592 8.072396 8.128933 8.010058 30 C 6.520131 6.991656 6.968936 7.001958 6.781291 31 C 10.015390 10.325075 10.263916 10.451399 10.404181 32 H 5.661067 6.307489 6.994157 6.625311 5.796138 33 H 5.513204 6.101519 5.983749 4.897235 3.913713 34 H 1.081342 2.108063 3.394762 3.854850 3.427233 35 H 3.307877 2.181359 1.088687 2.160302 3.324076 36 H 3.477678 4.397852 4.405498 3.727506 2.718332 37 H 5.621226 6.457995 7.295497 7.673820 7.171085 38 H 7.187334 7.815061 8.372888 8.753553 8.424242 39 H 9.204204 9.662294 9.976932 10.338226 10.159067 40 H 8.325655 8.618080 8.322315 8.283502 8.230954 41 H 5.995458 6.456644 6.291108 6.174244 5.936778 42 H 4.305099 5.236831 5.259044 4.253078 2.952702 43 H 4.680183 5.869725 6.284266 5.536248 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722863 6.621261 5.702688 4.228240 32 H 6.330672 7.342090 9.051066 9.478480 10.911176 33 H 5.010082 6.458026 8.786666 8.608779 9.785543 34 H 2.951545 3.071603 4.320589 4.694542 6.028780 35 H 4.933416 5.378226 6.852901 6.430110 7.136652 36 H 1.084755 2.125742 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148382 6.474876 6.207080 7.351754 43 H 3.058580 4.074478 6.036187 6.089157 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452478 3.717528 32 H 11.925678 13.247113 13.642953 12.775559 11.401228 33 H 11.073795 12.194134 12.174539 11.022707 9.774945 34 H 6.933350 8.210244 8.679282 7.984147 6.664301 35 H 8.200369 9.058801 8.984032 8.029190 7.051710 36 H 6.271369 7.330516 7.305557 6.206336 4.917095 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155336 3.403044 3.867069 40 H 3.867442 3.403168 2.154235 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632447 9.740936 9.748224 8.641285 7.375089 43 H 8.490058 9.696196 9.919921 8.982783 7.668573 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461306 4.166536 0.000000 34 H 10.069437 5.609530 6.086297 0.000000 35 H 10.102614 8.014981 6.976115 4.187845 0.000000 36 H 8.619642 6.899853 4.881130 3.960583 5.188689 37 H 6.628214 9.737431 9.759313 5.031190 7.670914 38 H 4.579059 11.772565 11.295535 6.808436 8.527206 39 H 2.673688 14.051940 13.176465 8.977322 9.942916 40 H 2.673785 13.254279 11.195600 8.607808 8.223788 41 H 4.593418 10.782268 8.884595 6.286264 6.423937 42 H 11.050835 5.198768 2.576539 4.790042 6.250697 43 H 11.275532 4.796830 3.545797 4.768541 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634710 2.242911 0.000000 39 H 8.334093 4.693355 2.450718 0.000000 40 H 6.514890 6.336638 4.950988 4.298105 0.000000 41 H 4.098331 4.790088 4.290025 4.949539 2.475246 42 H 2.494876 7.476200 8.882840 10.717929 8.887729 43 H 3.195252 6.906439 8.553855 10.580908 9.396877 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.011891 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818848912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000008 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3200 1095. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000940 0.000000136 -0.000000507 2 9 0.000000639 0.000001901 -0.000000502 3 9 0.000001424 -0.000000020 0.000000706 4 8 -0.000000441 0.000000107 -0.000000184 5 1 -0.000000353 0.000000147 -0.000000185 6 7 0.000000894 -0.000000160 0.000000543 7 7 0.000000099 -0.000000038 -0.000000075 8 7 0.000000400 -0.000000311 0.000000407 9 7 -0.000000287 -0.000000228 -0.000000074 10 7 -0.000000698 -0.000000597 0.000000114 11 6 0.000000298 -0.000000014 0.000000023 12 6 0.000000966 -0.000000275 0.000000666 13 6 0.000000261 -0.000000598 0.000000433 14 6 0.000000078 -0.000000301 0.000000224 15 6 0.000000401 0.000000325 0.000000064 16 6 0.000000376 0.000000891 -0.000000139 17 6 0.000000761 0.000001574 -0.000000190 18 6 0.000001221 0.000001004 0.000000207 19 6 0.000001351 0.000001081 0.000000342 20 6 0.000001110 0.000000062 0.000000452 21 6 0.000000282 -0.000000332 0.000000089 22 6 -0.000000449 -0.000000095 -0.000000171 23 6 -0.000001211 0.000000020 -0.000000563 24 6 -0.000000717 -0.000000167 -0.000000261 25 6 -0.000000748 -0.000000269 -0.000000259 26 6 -0.000001195 -0.000000190 -0.000000568 27 6 -0.000001215 -0.000000505 -0.000000540 28 6 -0.000000668 -0.000000515 -0.000000267 29 6 -0.000000115 -0.000000403 -0.000000074 30 6 -0.000000237 -0.000000433 0.000000028 31 6 -0.000000709 -0.000000434 0.000000014 32 1 0.000000226 0.000000357 -0.000000035 33 1 0.000001250 -0.000000611 0.000000880 34 1 -0.000000087 0.000000946 -0.000000392 35 1 0.000001545 0.000001545 -0.000000007 36 1 0.000000402 -0.000000581 0.000000384 37 1 -0.000001535 0.000000137 -0.000000814 38 1 -0.000001541 0.000000010 -0.000000744 39 1 -0.000001510 -0.000000204 -0.000000649 40 1 0.000000136 -0.000000663 0.000000360 41 1 0.000000073 -0.000000512 0.000000288 42 1 0.000000607 -0.000000826 0.000000641 43 1 -0.000000143 -0.000000963 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000655 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 0.000000066 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 66 67 79 80 153 DE= 2.73D-12 DEPred=-1.59D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00039 0.00228 0.00287 0.00351 0.00793 Eigenvalues --- 0.01071 0.01319 0.01558 0.01640 0.01804 Eigenvalues --- 0.01842 0.01902 0.01962 0.01986 0.02074 Eigenvalues --- 0.02122 0.02138 0.02171 0.02200 0.02212 Eigenvalues --- 0.02222 0.02229 0.02235 0.02347 0.02374 Eigenvalues --- 0.02429 0.02527 0.02568 0.02632 0.02733 Eigenvalues --- 0.02995 0.03630 0.04112 0.05260 0.05315 Eigenvalues --- 0.05642 0.05895 0.06456 0.06554 0.07034 Eigenvalues --- 0.07483 0.08639 0.09217 0.10338 0.11942 Eigenvalues --- 0.12929 0.14046 0.14987 0.15850 0.15891 Eigenvalues --- 0.15939 0.16000 0.16011 0.16017 0.16087 Eigenvalues --- 0.16454 0.17683 0.19336 0.19669 0.21241 Eigenvalues --- 0.21922 0.22235 0.22675 0.22851 0.23877 Eigenvalues --- 0.24041 0.24273 0.24391 0.24683 0.24982 Eigenvalues --- 0.25131 0.25805 0.26001 0.26934 0.27854 Eigenvalues --- 0.29042 0.29475 0.30616 0.31101 0.32429 Eigenvalues --- 0.32977 0.34046 0.34427 0.35003 0.35079 Eigenvalues --- 0.35249 0.35376 0.35386 0.35428 0.35478 Eigenvalues --- 0.35484 0.35555 0.35652 0.35726 0.35971 Eigenvalues --- 0.36041 0.36115 0.37242 0.40392 0.42570 Eigenvalues --- 0.42736 0.43082 0.45006 0.46016 0.46397 Eigenvalues --- 0.46678 0.47595 0.48037 0.48613 0.49336 Eigenvalues --- 0.50215 0.50884 0.51929 0.52736 0.53408 Eigenvalues --- 0.54841 0.56086 0.56407 0.59832 0.60766 Eigenvalues --- 0.64848 0.69583 1.35322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.80290033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72131 0.27869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 -0.00000 1.97120 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0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00000 2.86128 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55268 D39 -0.03781 0.00000 -0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 -0.00000 0.00000 -2.56360 D41 2.45000 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 -0.00000 0.00000 -0.00000 0.21143 D47 -2.85104 0.00000 0.00000 0.00001 0.00001 -2.85103 D48 0.30501 -0.00000 0.00000 0.00001 0.00001 0.30502 D49 -0.25558 0.00000 0.00000 0.00000 0.00001 -0.25557 D50 2.90047 0.00000 0.00000 0.00000 0.00001 2.90048 D51 2.32408 0.00000 0.00001 0.00001 0.00001 2.32409 D52 -0.80305 0.00000 0.00000 0.00001 0.00001 -0.80304 D53 0.02730 -0.00000 -0.00001 -0.00001 -0.00002 0.02729 D54 3.04042 -0.00000 -0.00000 -0.00001 -0.00001 3.04041 D55 -2.52421 -0.00000 -0.00000 -0.00001 -0.00001 -2.52422 D56 0.48891 -0.00000 -0.00000 -0.00000 -0.00001 0.48890 D57 1.18740 -0.00000 -0.00001 -0.00001 -0.00002 1.18738 D58 -2.08267 -0.00000 -0.00001 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56736 D61 2.31307 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00001 0.46635 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48363 -0.00000 -0.00000 -0.00000 -0.00001 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00001 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00001 2.76923 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00001 -0.00002 -0.08939 D76 3.02498 -0.00000 -0.00000 -0.00002 -0.00002 3.02496 D77 1.25001 -0.00000 -0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 -0.00000 -0.00001 -0.00002 -1.91883 D79 -2.68620 0.00000 -0.00000 -0.00001 -0.00001 -2.68622 D80 0.42816 -0.00000 -0.00000 -0.00001 -0.00002 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 -0.00000 -0.00000 -0.00000 3.13875 D86 -0.00285 0.00000 -0.00000 -0.00001 -0.00001 -0.00286 D87 -0.00369 0.00000 -0.00000 -0.00001 -0.00001 -0.00370 D88 3.13789 -0.00000 -0.00000 -0.00001 -0.00001 3.13788 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.487945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736398 5.274837 7.320917 2 9 0 -1.123069 7.876739 3.772107 3 9 0 3.835472 9.718901 3.966013 4 8 0 3.139530 5.676848 4.877753 5 1 0 3.375776 5.429610 3.957702 6 7 0 5.315261 7.409278 0.968792 7 7 0 4.492634 6.003547 2.517649 8 7 0 4.995978 7.113692 3.109388 9 7 0 2.017739 7.547269 8.472102 10 7 0 -0.450925 9.375538 15.436324 11 6 0 4.704443 6.230975 1.235758 12 6 0 5.476658 7.937761 2.169077 13 6 0 4.934623 7.259147 4.554451 14 6 0 3.531355 6.986407 5.059810 15 6 0 2.381307 8.044120 4.921546 16 6 0 1.045413 7.519544 4.568102 17 6 0 0.091955 8.346651 4.105570 18 6 0 0.284426 9.777032 4.191856 19 6 0 1.559785 10.217601 4.181913 20 6 0 2.589965 9.395355 4.385744 21 6 0 3.041190 7.614150 6.291956 22 6 0 2.292250 6.927075 7.364076 23 6 0 1.092799 5.481151 8.897048 24 6 0 1.334493 6.743307 9.357974 25 6 0 0.942933 7.293606 10.668790 26 6 0 0.244881 6.523225 11.605651 27 6 0 -0.115726 7.053215 12.831457 28 6 0 0.219803 8.374862 13.142185 29 6 0 0.916796 9.154787 12.215433 30 6 0 1.272269 8.614002 10.991752 31 6 0 -0.151400 8.928553 14.411436 32 1 0 4.408252 5.522828 0.475178 33 1 0 5.924539 8.893011 2.399435 34 1 0 0.838238 6.466207 4.697955 35 1 0 -0.579227 10.397422 4.425221 36 1 0 3.648556 8.419291 6.691391 37 1 0 0.584120 4.666016 9.389185 38 1 0 -0.023167 5.497389 11.381839 39 1 0 -0.656287 6.448305 13.550004 40 1 0 1.176667 10.179028 12.456525 41 1 0 1.812114 9.211759 10.268502 42 1 0 5.280222 8.255190 4.811197 43 1 0 5.595963 6.520768 5.014234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247904 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922573 4.201642 0.000000 5 H 3.744694 5.124694 4.313862 0.981546 0.000000 6 N 7.596946 7.037698 4.062938 4.797405 4.076061 7 N 5.585628 6.051333 4.041469 2.740021 1.910636 8 N 5.634113 6.201949 2.977867 2.939053 2.486126 9 N 2.562875 5.662436 5.322122 4.204312 5.168032 10 N 9.352003 11.779310 12.249862 11.749685 12.726852 11 C 6.837592 6.565173 4.513871 4.002517 3.133133 12 C 6.900882 6.791894 3.015780 4.232118 3.728767 13 C 4.671131 6.139146 2.757676 2.414654 2.476554 14 C 3.356181 4.910655 2.958953 1.378990 1.913756 15 C 3.720460 3.691866 2.415063 2.486121 2.958653 16 C 3.618585 2.337415 3.603348 2.806553 3.189201 17 C 4.741170 1.344730 3.989545 4.124540 4.394824 18 C 5.671773 2.401738 3.558695 5.043172 5.339602 19 C 5.857940 3.584031 2.339673 4.857800 5.125715 20 C 5.130545 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235873 2.400579 3.214484 22 C 1.743768 5.046633 4.660757 2.909081 3.875541 23 C 1.714927 6.075684 7.056620 4.514658 5.441671 24 C 2.543135 6.206947 6.646977 4.946501 5.920775 25 C 3.989144 7.223064 7.692598 6.401176 7.377799 26 C 4.705533 8.066455 9.026005 7.372920 8.336043 27 C 6.079395 9.152309 10.065483 8.703591 9.673170 28 C 6.767377 9.478914 9.953976 9.170874 10.148370 29 C 6.299369 8.779762 8.768685 8.418916 9.386887 30 C 4.984021 7.642282 7.559882 7.035234 8.002684 31 C 8.196883 10.735259 11.208330 10.596930 11.574288 32 H 7.352853 6.856103 5.488263 4.584326 3.633548 33 H 7.406261 7.251608 2.738697 4.923621 4.573788 34 H 3.017613 2.587183 4.483210 2.439541 2.839297 35 H 6.323611 2.660106 4.490082 6.026422 6.367086 36 H 3.733664 5.620052 3.025163 3.327068 4.060254 37 H 2.444614 6.691397 8.094055 5.282511 6.154464 38 H 4.431330 8.048547 9.365080 7.234500 8.165490 39 H 6.775212 9.892703 11.078158 9.497963 10.455024 40 H 7.123121 9.274073 8.908970 9.031070 9.981134 41 H 4.918673 7.252636 6.638715 6.581626 7.521695 42 H 5.266868 6.498082 2.223531 3.351841 3.512730 43 H 4.665766 6.966127 3.798177 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697915 14.237320 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200329 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324706 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963403 3.794781 3.314531 3.603539 10.970632 16 C 5.585588 4.287883 4.230784 4.023358 11.126634 17 C 6.164493 5.232362 5.153835 4.838828 11.390316 18 C 6.426795 5.895012 5.519406 5.128033 11.275637 19 C 5.684578 5.397187 4.753103 5.074063 11.463585 20 C 4.800760 4.314428 3.553022 4.521194 11.461358 21 C 5.792188 4.352715 3.768341 2.409349 9.945694 22 C 7.090188 5.402079 5.044536 1.299122 8.870240 23 C 9.187170 7.247656 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251793 1.377661 6.860225 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045161 9.752336 3.743102 4.826375 27 C 13.051637 11.345194 10.984162 4.878497 3.505834 28 C 13.232065 11.694486 11.182997 5.072195 2.591197 29 C 12.201649 10.805737 10.184589 4.220037 3.506213 30 C 10.874597 9.433750 8.845824 2.835891 4.827376 31 C 14.590999 13.099042 12.550917 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195397 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902523 4.280467 4.497731 4.099282 11.199943 35 H 7.457942 6.976299 6.602819 5.589710 11.059163 36 H 6.045343 4.895755 4.043623 2.567279 9.705359 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961050 9.810081 4.102910 5.626888 39 H 13.959575 12.182859 11.891060 5.843220 3.488420 40 H 12.520681 11.278809 10.552364 4.848626 3.489105 41 H 10.099781 8.806449 8.111214 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954511 12.124131 43 H 4.151366 2.778091 2.083262 5.080772 12.382832 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719056 4.143500 2.696361 1.568593 0.000000 16 C 5.114043 5.056299 3.897942 2.589579 1.478079 17 C 5.829834 5.736918 4.983532 3.819727 2.449179 18 C 6.391368 5.868034 5.300523 4.368464 2.816441 19 C 5.870426 4.958939 4.503417 3.885667 2.438437 20 C 4.940317 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616973 2.687317 23 C 8.503033 8.397544 6.064572 4.789233 4.902416 24 C 8.808488 8.382392 6.025020 4.833169 4.740236 25 C 10.210791 9.654777 7.302049 6.185060 5.971852 26 C 11.291935 10.882156 8.500275 7.339175 7.180160 27 C 12.584529 12.072429 9.698312 8.585113 8.353668 28 C 12.902375 12.175167 9.860199 8.844150 8.506492 29 C 11.976987 11.099674 8.855903 7.920905 7.521913 30 C 10.613108 9.796621 7.529097 6.552898 6.196945 31 C 14.298764 13.510443 11.216715 10.236578 9.861787 32 H 1.080594 3.137306 4.464565 4.891815 5.498691 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195160 5.484126 4.174892 2.766663 2.218303 35 H 7.446417 6.914757 6.345708 5.379090 3.814332 36 H 5.972233 4.901546 2.750711 2.174616 2.208852 37 H 9.268470 9.315106 7.001847 5.728342 5.882284 38 H 11.217460 11.003566 8.619553 7.404043 7.348654 39 H 13.432249 13.013723 10.622415 9.482051 9.285682 40 H 12.407173 11.372984 9.224462 8.393377 7.923692 41 H 9.941887 8.980681 6.798024 5.919329 5.502481 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085123 3.663987 2.647629 22 C 3.118187 4.180234 4.713448 4.635755 3.879627 23 C 4.785088 5.671952 6.422374 6.699592 6.157464 24 C 4.860966 5.630485 6.082344 6.238035 5.773443 25 C 6.105731 6.701412 6.967906 7.142116 6.826913 26 C 7.152664 7.720070 8.096492 8.395789 8.116379 27 C 8.357556 8.823673 9.067635 9.361372 9.172593 28 C 8.656102 9.037564 9.059727 9.245416 9.128765 29 C 7.821268 8.191662 8.072476 8.128988 8.010082 30 C 6.520167 6.991718 6.969007 7.002006 6.781311 31 C 10.015433 10.325149 10.263999 10.451456 10.404206 32 H 5.661059 6.307468 6.994132 6.625296 5.796133 33 H 5.513203 6.101512 5.983740 4.897229 3.913714 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397858 4.405508 3.727514 2.718331 37 H 5.621232 6.458010 7.295514 7.673832 7.171087 38 H 7.187349 7.815090 8.372921 8.753574 8.424247 39 H 9.204233 9.662345 9.976988 10.338263 10.159081 40 H 8.325701 8.618158 8.322406 8.283566 8.230982 41 H 5.995497 6.456708 6.291183 6.174297 5.936801 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330671 7.342091 9.051070 9.478483 10.911179 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951544 3.071605 4.320593 4.694554 6.028800 35 H 4.933430 5.378248 6.852928 6.430158 7.136722 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759863 4.148380 6.474874 6.207073 7.351743 43 H 3.058582 4.074477 6.036185 6.089149 7.363557 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925681 13.247117 13.642957 12.775562 11.401231 33 H 11.073790 12.194128 12.174530 11.022697 9.774936 34 H 6.933368 8.210267 8.679312 7.984179 6.664330 35 H 8.200435 9.058883 8.984134 8.029299 7.051805 36 H 6.271365 7.330511 7.305550 6.206328 4.917088 37 H 2.911534 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632437 9.740923 9.748207 8.641266 7.375073 43 H 8.490044 9.696178 9.919897 8.982757 7.668551 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069472 5.609528 6.086299 0.000000 35 H 10.102728 8.014952 6.976105 4.187844 0.000000 36 H 8.619635 6.899851 4.881127 3.960583 5.188707 37 H 6.628214 9.737435 9.759312 5.031193 7.670940 38 H 4.579060 11.772569 11.295532 6.808446 8.527254 39 H 2.673688 14.051944 13.176459 8.977344 9.942994 40 H 2.673785 13.254283 11.195588 8.607844 8.223910 41 H 4.593419 10.782270 8.884586 6.286293 6.424036 42 H 11.050816 5.198769 2.576540 4.790043 6.250703 43 H 11.275505 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634708 2.242911 0.000000 39 H 8.334088 4.693355 2.450718 0.000000 40 H 6.514881 6.336638 4.950989 4.298106 0.000000 41 H 4.098322 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882834 10.717916 8.887708 43 H 3.195253 6.906437 8.553848 10.580891 9.396847 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011867 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4810344525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000015 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 -0.000000026 -0.000000482 2 9 0.000000711 0.000001946 -0.000000420 3 9 0.000001144 -0.000000187 0.000000698 4 8 -0.000000420 -0.000000002 -0.000000279 5 1 -0.000000398 0.000000082 -0.000000216 6 7 0.000000890 0.000000003 0.000000260 7 7 0.000000133 0.000000106 0.000000161 8 7 0.000000347 -0.000000518 0.000000263 9 7 -0.000000337 -0.000000206 0.000000086 10 7 -0.000000729 -0.000000549 -0.000000043 11 6 0.000000358 0.000000072 0.000000309 12 6 0.000000887 -0.000000470 0.000000766 13 6 0.000000286 -0.000000634 0.000000319 14 6 0.000000021 -0.000000166 0.000000066 15 6 0.000000785 0.000000368 0.000000123 16 6 0.000000344 0.000000890 -0.000000201 17 6 0.000000475 0.000001294 -0.000000273 18 6 0.000001401 0.000001440 0.000000099 19 6 0.000001512 0.000000573 0.000000487 20 6 0.000001215 0.000000489 0.000000331 21 6 0.000000128 -0.000000153 0.000000084 22 6 -0.000000302 -0.000000146 -0.000000079 23 6 -0.000001113 0.000000074 -0.000000578 24 6 -0.000000721 -0.000000186 -0.000000344 25 6 -0.000000713 -0.000000266 -0.000000275 26 6 -0.000001114 -0.000000180 -0.000000509 27 6 -0.000001177 -0.000000244 -0.000000436 28 6 -0.000000689 -0.000000440 -0.000000229 29 6 -0.000000265 -0.000000517 0.000000113 30 6 -0.000000287 -0.000000454 0.000000037 31 6 -0.000000665 -0.000000648 -0.000000119 32 1 0.000000210 0.000000380 -0.000000059 33 1 0.000001253 -0.000000569 0.000000857 34 1 -0.000000096 0.000000874 -0.000000442 35 1 0.000001496 0.000001547 0.000000179 36 1 0.000000354 -0.000000554 0.000000431 37 1 -0.000001550 0.000000161 -0.000000847 38 1 -0.000001516 -0.000000014 -0.000000737 39 1 -0.000001513 -0.000000185 -0.000000676 40 1 0.000000093 -0.000000679 0.000000331 41 1 0.000000092 -0.000000510 0.000000260 42 1 0.000000582 -0.000000833 0.000000622 43 1 -0.000000116 -0.000000959 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000653 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 0.000000072 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 67 79 80 154 DE= -3.46D-11 DEPred=-1.49D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00032 0.00227 0.00306 0.00359 0.00795 Eigenvalues --- 0.01104 0.01309 0.01559 0.01640 0.01786 Eigenvalues --- 0.01841 0.01897 0.01962 0.01977 0.02076 Eigenvalues --- 0.02122 0.02138 0.02171 0.02200 0.02212 Eigenvalues --- 0.02220 0.02229 0.02235 0.02344 0.02377 Eigenvalues --- 0.02432 0.02526 0.02567 0.02630 0.02707 Eigenvalues --- 0.02993 0.03623 0.04108 0.05261 0.05290 Eigenvalues --- 0.05644 0.05901 0.06456 0.06554 0.07031 Eigenvalues --- 0.07488 0.08680 0.09207 0.10351 0.11948 Eigenvalues --- 0.12998 0.14101 0.14976 0.15851 0.15887 Eigenvalues --- 0.15939 0.16001 0.16016 0.16016 0.16098 Eigenvalues --- 0.16458 0.17661 0.19331 0.19666 0.21240 Eigenvalues --- 0.21915 0.22247 0.22658 0.22855 0.23872 Eigenvalues --- 0.24040 0.24284 0.24413 0.24635 0.24981 Eigenvalues --- 0.25148 0.25748 0.25997 0.27033 0.27953 Eigenvalues --- 0.29144 0.29628 0.30762 0.31096 0.32436 Eigenvalues --- 0.32980 0.34110 0.34444 0.35008 0.35085 Eigenvalues --- 0.35243 0.35380 0.35408 0.35428 0.35476 Eigenvalues --- 0.35482 0.35556 0.35660 0.35717 0.35967 Eigenvalues --- 0.36041 0.36112 0.37178 0.40377 0.42602 Eigenvalues --- 0.42730 0.42933 0.44737 0.46017 0.46441 Eigenvalues --- 0.46692 0.47611 0.48060 0.48603 0.49347 Eigenvalues --- 0.50385 0.50975 0.51913 0.52731 0.53290 Eigenvalues --- 0.54879 0.56089 0.56405 0.59781 0.60723 Eigenvalues --- 0.64838 0.69443 1.35794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.32852826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.08266 1.08266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00001 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 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A77 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 -0.00000 0.00000 -0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00001 -0.00000 3.12495 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D5 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00001 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 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0.00000 -0.92286 D37 2.86128 0.00000 -0.00000 0.00001 0.00000 2.86129 D38 1.55268 0.00000 -0.00000 0.00001 0.00000 1.55269 D39 -0.03781 0.00000 0.00000 -0.00001 -0.00000 -0.03782 D40 -2.56360 -0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 -0.00001 -0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 -0.00000 0.00001 0.00000 0.10077 D44 2.67440 0.00000 -0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 -0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 -0.00001 0.00002 0.00001 -2.85102 D48 0.30502 0.00000 -0.00001 0.00002 0.00001 0.30503 D49 -0.25557 -0.00000 -0.00001 0.00001 0.00001 -0.25557 D50 2.90048 0.00000 -0.00001 0.00001 0.00001 2.90048 D51 2.32409 -0.00000 -0.00001 0.00002 0.00001 2.32410 D52 -0.80304 -0.00000 -0.00001 0.00002 0.00001 -0.80303 D53 0.02729 0.00000 0.00002 -0.00003 -0.00001 0.02728 D54 3.04041 0.00000 0.00001 -0.00002 -0.00001 3.04040 D55 -2.52422 0.00000 0.00001 -0.00002 -0.00001 -2.52423 D56 0.48890 0.00000 0.00001 -0.00001 -0.00001 0.48889 D57 1.18738 0.00000 0.00002 -0.00003 -0.00001 1.18737 D58 -2.08269 0.00000 0.00001 -0.00002 -0.00001 -2.08270 D59 -0.21595 0.00000 0.00001 -0.00001 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00001 -0.00001 -0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00001 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00001 -0.00000 -2.85011 D68 0.46635 0.00000 0.00001 -0.00001 -0.00001 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00001 -0.00001 -0.00001 -2.48365 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00001 0.00001 0.00001 2.69839 D73 2.76923 0.00000 -0.00001 0.00001 0.00001 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00002 -0.00002 -0.00001 -0.08940 D76 3.02496 0.00000 0.00002 -0.00003 -0.00001 3.02495 D77 1.25000 0.00000 0.00001 -0.00002 -0.00000 1.24999 D78 -1.91883 0.00000 0.00002 -0.00002 -0.00001 -1.91884 D79 -2.68622 0.00000 0.00001 -0.00002 -0.00000 -2.68622 D80 0.42814 0.00000 0.00002 -0.00002 -0.00001 0.42813 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00001 0.00001 0.00000 -3.13556 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 0.00000 0.00002 0.00002 3.13877 D86 -0.00286 0.00000 0.00001 0.00002 0.00002 -0.00283 D87 -0.00370 0.00000 0.00001 0.00001 0.00002 -0.00367 D88 3.13788 0.00000 0.00001 0.00001 0.00002 3.13790 D89 3.14157 0.00000 0.00001 -0.00001 -0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00001 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.782568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736376 5.274843 7.320912 2 9 0 -1.123061 7.876740 3.772071 3 9 0 3.835481 9.718902 3.966029 4 8 0 3.139522 5.676849 4.877756 5 1 0 3.375769 5.429611 3.957704 6 7 0 5.315270 7.409279 0.968802 7 7 0 4.492630 6.003550 2.517653 8 7 0 4.995978 7.113690 3.109396 9 7 0 2.017730 7.547271 8.472103 10 7 0 -0.450898 9.375527 15.436341 11 6 0 4.704444 6.230979 1.235763 12 6 0 5.476667 7.937759 2.169089 13 6 0 4.934620 7.259143 4.554460 14 6 0 3.531349 6.986406 5.059813 15 6 0 2.381303 8.044123 4.921543 16 6 0 1.045411 7.519546 4.568091 17 6 0 0.091959 8.346653 4.105544 18 6 0 0.284432 9.777033 4.191822 19 6 0 1.559791 10.217603 4.181893 20 6 0 2.589967 9.395356 4.385740 21 6 0 3.041180 7.614152 6.291956 22 6 0 2.292236 6.927079 7.364074 23 6 0 1.092781 5.481156 8.897045 24 6 0 1.334482 6.743310 9.357974 25 6 0 0.942930 7.293607 10.668793 26 6 0 0.244902 6.523217 11.605665 27 6 0 -0.115698 7.053204 12.831474 28 6 0 0.219815 8.374858 13.142195 29 6 0 0.916783 9.154791 12.215432 30 6 0 1.272249 8.614008 10.991747 31 6 0 -0.151380 8.928545 14.411450 32 1 0 4.408251 5.522836 0.475180 33 1 0 5.924553 8.893006 2.399449 34 1 0 0.838233 6.466211 4.697949 35 1 0 -0.579225 10.397425 4.425169 36 1 0 3.648546 8.419292 6.691392 37 1 0 0.584097 4.666023 9.389180 38 1 0 -0.023131 5.497376 11.381859 39 1 0 -0.656240 6.448287 13.550030 40 1 0 1.176642 10.179036 12.456518 41 1 0 1.812076 9.211772 10.268490 42 1 0 5.280223 8.255183 4.811209 43 1 0 5.595955 6.520759 5.014243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247906 0.000000 3 F 5.950726 5.293234 0.000000 4 O 2.845952 4.922568 4.201642 0.000000 5 H 3.744694 5.124683 4.313864 0.981547 0.000000 6 N 7.596947 7.037681 4.062942 4.797407 4.076063 7 N 5.585629 6.051313 4.041470 2.740022 1.910637 8 N 5.634114 6.201938 2.977868 2.939054 2.486127 9 N 2.562875 5.662457 5.322114 4.204311 5.168031 10 N 9.352003 11.779362 12.249858 11.749684 12.726851 11 C 6.837592 6.565151 4.513874 4.002518 3.133135 12 C 6.900883 6.791884 3.015784 4.232119 3.728770 13 C 4.671132 6.139142 2.757674 2.414653 2.476554 14 C 3.356180 4.910653 2.958951 1.378990 1.913756 15 C 3.720459 3.691865 2.415062 2.486121 2.958652 16 C 3.618584 2.337415 3.603350 2.806551 3.189196 17 C 4.741172 1.344730 3.989547 4.124537 4.394815 18 C 5.671778 2.401737 3.558696 5.043169 5.339594 19 C 5.857944 3.584033 2.339673 4.857801 5.125711 20 C 5.130543 4.058246 1.353567 3.790960 4.065443 21 C 2.869430 4.874390 3.235865 2.400578 3.214483 22 C 1.743768 5.046642 4.660750 2.909081 3.875540 23 C 1.714927 6.075700 7.056614 4.514657 5.441670 24 C 2.543135 6.206971 6.646970 4.946500 5.920775 25 C 3.989144 7.223098 7.692591 6.401175 7.377798 26 C 4.705532 8.066507 9.026001 7.372918 8.336042 27 C 6.079395 9.152364 10.065479 8.703589 9.673169 28 C 6.767376 9.478959 9.953970 9.170872 10.148369 29 C 6.299369 8.779791 8.768675 8.418916 9.386887 30 C 4.984021 7.642303 7.559872 7.035233 8.002683 31 C 8.196883 10.735308 11.208325 10.596929 11.574287 32 H 7.352854 6.856076 5.488266 4.584328 3.633550 33 H 7.406262 7.251603 2.738704 4.923623 4.573791 34 H 3.017607 2.587183 4.483213 2.439540 2.839295 35 H 6.323621 2.660103 4.490082 6.026421 6.367078 36 H 3.733664 5.620056 3.025150 3.327068 4.060253 37 H 2.444614 6.691413 8.094050 5.282510 6.154464 38 H 4.431329 8.048608 9.365079 7.234497 8.165488 39 H 6.775211 9.892769 11.078156 9.497961 10.455023 40 H 7.123121 9.274094 8.908959 9.031070 9.981134 41 H 4.918673 7.252640 6.638701 6.581626 7.521694 42 H 5.266867 6.498082 2.223528 3.351841 3.512730 43 H 4.665767 6.966122 3.798175 2.600937 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149519 0.000000 10 N 15.697914 14.237318 13.665210 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830433 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892770 12.324700 14 C 4.483031 2.890094 2.442431 3.774829 11.368313 15 C 4.963401 3.794776 3.314530 3.603543 10.970642 16 C 5.585583 4.287874 4.230779 4.023367 11.126656 17 C 6.164479 5.232345 5.153825 4.838847 11.390358 18 C 6.426776 5.894994 5.519394 5.128056 11.275687 19 C 5.684564 5.397174 4.753095 5.074080 11.463619 20 C 4.800754 4.314420 3.553019 4.521198 11.461372 21 C 5.792187 4.352713 3.768340 2.409349 9.945694 22 C 7.090188 5.402078 5.044535 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766046 24 C 9.309586 7.570412 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579281 2.458656 5.385783 26 C 11.816793 10.045159 9.752332 3.743102 4.826375 27 C 13.051636 11.345192 10.984157 4.878497 3.505834 28 C 13.232063 11.694484 11.182994 5.072195 2.591197 29 C 12.201647 10.805736 10.184588 4.220037 3.506214 30 C 10.874595 9.433749 8.845823 2.835891 4.827376 31 C 14.590998 13.099040 12.550913 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195397 33 H 2.149284 3.226969 2.128905 7.345161 14.520322 34 H 5.902523 4.280464 4.497731 4.099285 11.199957 35 H 7.457920 6.976279 6.602808 5.589743 11.059234 36 H 6.045340 4.895753 4.043621 2.567277 9.705357 37 H 10.040529 8.017699 8.055524 3.346330 7.734261 38 H 11.856883 9.961048 9.810076 4.102910 5.626888 39 H 13.959575 12.182857 11.891054 5.843220 3.488420 40 H 12.520679 11.278808 10.552363 4.848626 3.489106 41 H 10.099779 8.806448 8.111215 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954508 12.124123 43 H 4.151366 2.778092 2.083262 5.080770 12.382822 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719052 4.143500 2.696363 1.568595 0.000000 16 C 5.114034 5.056297 3.897940 2.589579 1.478078 17 C 5.829814 5.736909 4.983529 3.819726 2.449178 18 C 6.391346 5.868022 5.300521 4.368464 2.816441 19 C 5.870409 4.958930 4.503417 3.885669 2.438439 20 C 4.940309 3.920608 3.176361 2.672754 1.468488 21 C 5.499519 4.799412 2.594232 1.467142 1.580616 22 C 6.622651 6.176565 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064570 4.789232 4.902418 24 C 8.808487 8.382391 6.025017 4.833168 4.740239 25 C 10.210790 9.654775 7.302045 6.185058 5.971857 26 C 11.291935 10.882153 8.500267 7.339173 7.180170 27 C 12.584528 12.072425 9.698304 8.585111 8.353679 28 C 12.902374 12.175164 9.860193 8.844148 8.506500 29 C 11.976986 11.099672 8.855901 7.920905 7.521916 30 C 10.613106 9.796619 7.529096 6.552898 6.196947 31 C 14.298763 13.510440 11.216709 10.236577 9.861796 32 H 1.080594 3.137306 4.464566 4.891815 5.498686 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195157 5.484128 4.174892 2.766663 2.218302 35 H 7.446392 6.914744 6.345708 5.379093 3.814334 36 H 5.972230 4.901544 2.750712 2.174615 2.208851 37 H 9.268471 9.315106 7.001845 5.728341 5.882286 38 H 11.217461 11.003563 8.619542 7.404040 7.348667 39 H 13.432250 13.013719 10.622405 9.482049 9.285696 40 H 12.407171 11.372983 9.224462 8.393377 7.923693 41 H 9.941885 8.980681 6.798027 5.919330 5.502478 42 H 4.148824 2.668360 1.085107 2.174893 2.908687 43 H 3.893029 3.180726 1.092692 2.116955 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085129 3.663993 2.647629 22 C 3.118191 4.180243 4.713459 4.635764 3.879627 23 C 4.785093 5.671966 6.422391 6.699603 6.157466 24 C 4.860976 5.630506 6.082369 6.238052 5.773448 25 C 6.105745 6.701440 6.967939 7.142139 6.826920 26 C 7.152687 7.720112 8.096539 8.395821 8.116392 27 C 8.357580 8.823718 9.067686 9.361407 9.172607 28 C 8.656121 9.037600 9.059771 9.245445 9.128775 29 C 7.821278 8.191685 8.072507 8.129009 8.010087 30 C 6.520174 6.991735 6.969031 7.002022 6.781314 31 C 10.015453 10.325188 10.264047 10.451489 10.404218 32 H 5.661048 6.307445 6.994105 6.625277 5.796123 33 H 5.513204 6.101509 5.983734 4.897225 3.913715 34 H 1.081342 2.108063 3.394761 3.854855 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477680 4.397863 4.405516 3.727520 2.718330 37 H 5.621237 6.458022 7.295530 7.673843 7.171089 38 H 7.187377 7.815139 8.372974 8.753611 8.424263 39 H 9.204262 9.662397 9.977047 10.338304 10.159098 40 H 8.325706 8.618174 8.322430 8.283581 8.230984 41 H 5.995494 6.456712 6.291192 6.174302 5.936797 42 H 4.305101 5.236832 5.259049 4.253087 2.952709 43 H 4.680179 5.869718 6.284264 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211226 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342090 9.051070 9.478483 10.911179 33 H 5.010081 6.458026 8.786665 8.608775 9.785535 34 H 2.951543 3.071604 4.320594 4.694559 6.028808 35 H 4.933441 5.378267 6.852954 6.430194 7.136770 36 H 1.084755 2.125742 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306969 4.852584 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474871 6.207069 7.351737 43 H 3.058583 4.074477 6.036183 6.089145 7.363551 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642957 12.775561 11.401230 33 H 11.073786 12.194123 12.174527 11.022695 9.774935 34 H 6.933385 8.210285 8.679324 7.984183 6.664330 35 H 8.200500 9.058953 8.984196 8.029345 7.051843 36 H 6.271361 7.330507 7.305548 6.206327 4.917088 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740913 9.748199 8.641263 7.375071 43 H 8.490031 9.696164 9.919888 8.982756 7.668552 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461292 4.166537 0.000000 34 H 10.069485 5.609524 6.086303 0.000000 35 H 10.102795 8.014921 6.976098 4.187844 0.000000 36 H 8.619633 6.899848 4.881125 3.960581 5.188721 37 H 6.628214 9.737436 9.759312 5.031194 7.670964 38 H 4.579060 11.772572 11.295527 6.808469 8.527324 39 H 2.673689 14.051947 13.176453 8.977366 9.943073 40 H 2.673786 13.254280 11.195586 8.607844 8.223948 41 H 4.593419 10.782267 8.884586 6.286286 6.424055 42 H 11.050808 5.198769 2.576540 4.790045 6.250709 43 H 11.275496 4.796830 3.545796 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634703 2.242910 0.000000 39 H 8.334084 4.693354 2.450718 0.000000 40 H 6.514881 6.336638 4.950989 4.298106 0.000000 41 H 4.098325 4.790088 4.290025 4.949539 2.475246 42 H 2.494873 7.476195 8.882822 10.717904 8.887707 43 H 3.195256 6.906435 8.553829 10.580872 9.396849 41 42 43 41 H 0.000000 42 H 6.536438 0.000000 43 H 7.011876 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806860343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000024 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2450 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1856 1229. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 0.000000087 -0.000000502 2 9 0.000000476 0.000001863 -0.000000475 3 9 0.000001321 -0.000000127 0.000000610 4 8 -0.000000362 -0.000000019 -0.000000318 5 1 -0.000000405 0.000000037 -0.000000231 6 7 0.000000879 0.000000064 0.000000418 7 7 -0.000000047 -0.000000240 0.000000190 8 7 0.000000450 -0.000000351 0.000000291 9 7 -0.000000211 -0.000000258 -0.000000154 10 7 -0.000000634 -0.000000613 -0.000000270 11 6 0.000000554 0.000000297 0.000000359 12 6 0.000000862 -0.000000524 0.000000342 13 6 0.000000198 -0.000000690 0.000000454 14 6 -0.000000152 -0.000000065 0.000000060 15 6 0.000000641 0.000000151 0.000000163 16 6 0.000000320 0.000001004 -0.000000234 17 6 0.000000985 0.000001128 -0.000000123 18 6 0.000001274 0.000001531 0.000000033 19 6 0.000001430 0.000000697 0.000000413 20 6 0.000001174 0.000000336 0.000000534 21 6 -0.000000048 -0.000000151 0.000000195 22 6 -0.000000176 -0.000000140 -0.000000121 23 6 -0.000001074 0.000000007 -0.000000669 24 6 -0.000000806 -0.000000127 -0.000000184 25 6 -0.000000719 -0.000000191 -0.000000238 26 6 -0.000001129 -0.000000140 -0.000000533 27 6 -0.000001223 -0.000000090 -0.000000394 28 6 -0.000000682 -0.000000402 -0.000000192 29 6 -0.000000242 -0.000000584 0.000000232 30 6 -0.000000283 -0.000000535 0.000000047 31 6 -0.000000744 -0.000000680 -0.000000003 32 1 0.000000230 0.000000398 -0.000000007 33 1 0.000001205 -0.000000604 0.000000878 34 1 -0.000000067 0.000001016 -0.000000489 35 1 0.000001533 0.000001544 0.000000235 36 1 0.000000325 -0.000000556 0.000000417 37 1 -0.000001593 0.000000126 -0.000000821 38 1 -0.000001586 -0.000000009 -0.000000776 39 1 -0.000001574 -0.000000144 -0.000000713 40 1 0.000000147 -0.000000732 0.000000360 41 1 0.000000170 -0.000000525 0.000000258 42 1 0.000000582 -0.000000791 0.000000595 43 1 -0.000000049 -0.000000998 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000092 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 66 67 79 80 155 DE= -4.09D-12 DEPred=-9.78D-12 R= 4.18D-01 Trust test= 4.18D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00015 0.00145 0.00236 0.00321 0.00792 Eigenvalues --- 0.00959 0.01121 0.01559 0.01629 0.01782 Eigenvalues --- 0.01858 0.01906 0.01940 0.01985 0.02076 Eigenvalues --- 0.02122 0.02135 0.02170 0.02197 0.02203 Eigenvalues --- 0.02214 0.02224 0.02235 0.02314 0.02356 Eigenvalues --- 0.02440 0.02464 0.02550 0.02578 0.02728 Eigenvalues --- 0.02915 0.03508 0.03940 0.05238 0.05410 Eigenvalues --- 0.05623 0.05902 0.06426 0.06554 0.06814 Eigenvalues --- 0.07482 0.08913 0.09193 0.10192 0.11677 Eigenvalues --- 0.12792 0.13901 0.14860 0.15829 0.15865 Eigenvalues --- 0.15938 0.15951 0.16003 0.16017 0.16062 Eigenvalues --- 0.16488 0.17699 0.19115 0.19532 0.21248 Eigenvalues --- 0.21744 0.22157 0.22641 0.22792 0.23743 Eigenvalues --- 0.23982 0.24186 0.24244 0.24640 0.24970 Eigenvalues --- 0.25045 0.25700 0.25913 0.26495 0.27516 Eigenvalues --- 0.28790 0.29152 0.30547 0.30919 0.32477 Eigenvalues --- 0.32932 0.34079 0.34394 0.34978 0.35066 Eigenvalues --- 0.35217 0.35342 0.35384 0.35410 0.35462 Eigenvalues --- 0.35489 0.35555 0.35619 0.35695 0.35934 Eigenvalues --- 0.36041 0.36110 0.37207 0.40294 0.42499 Eigenvalues --- 0.42615 0.42754 0.45911 0.46091 0.46278 Eigenvalues --- 0.46667 0.47556 0.47772 0.48530 0.49314 Eigenvalues --- 0.49770 0.50838 0.51827 0.52724 0.53823 Eigenvalues --- 0.54804 0.55964 0.56406 0.59791 0.60696 Eigenvalues --- 0.64849 0.69144 1.30830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.85684280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37704 0.62296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00001 0.00001 0.00002 3.04042 D55 -2.52423 0.00000 0.00001 0.00001 0.00002 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00001 0.48891 D57 1.18737 0.00000 0.00001 0.00002 0.00003 1.18740 D58 -2.08270 0.00000 0.00001 0.00002 0.00002 -2.08267 D59 -0.21595 -0.00000 0.00000 0.00001 0.00001 -0.21594 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48365 0.00000 0.00000 0.00001 0.00001 -2.48363 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00001 -0.00001 2.69838 D73 2.76924 0.00000 -0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00001 -0.23947 D75 -0.08940 -0.00000 0.00000 0.00003 0.00004 -0.08936 D76 3.02495 0.00000 0.00001 0.00004 0.00005 3.02500 D77 1.24999 -0.00000 0.00000 0.00003 0.00003 1.25003 D78 -1.91884 0.00000 0.00000 0.00004 0.00004 -1.91880 D79 -2.68622 -0.00000 0.00000 0.00003 0.00003 -2.68619 D80 0.42813 0.00000 0.00000 0.00003 0.00004 0.42817 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00001 0.00520 D82 -3.13556 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 -0.00000 -0.00001 -0.00109 D85 3.13877 -0.00000 -0.00002 -0.00001 -0.00002 3.13875 D86 -0.00283 -0.00000 -0.00001 -0.00000 -0.00002 -0.00285 D87 -0.00367 -0.00000 -0.00001 -0.00000 -0.00002 -0.00369 D88 3.13790 -0.00000 -0.00001 0.00000 -0.00001 3.13790 D89 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.629072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736466 5.274809 7.320936 2 9 0 -1.123073 7.876783 3.772202 3 9 0 3.835488 9.718894 3.966005 4 8 0 3.139535 5.676842 4.877741 5 1 0 3.375772 5.429605 3.957687 6 7 0 5.315210 7.409280 0.968762 7 7 0 4.492612 6.003540 2.517627 8 7 0 4.995968 7.113681 3.109362 9 7 0 2.017770 7.547254 8.472105 10 7 0 -0.451039 9.375577 15.436261 11 6 0 4.704396 6.230975 1.235733 12 6 0 5.476630 7.937756 2.169046 13 6 0 4.934634 7.259131 4.554427 14 6 0 3.531371 6.986396 5.059803 15 6 0 2.381331 8.044119 4.921565 16 6 0 1.045424 7.519558 4.568142 17 6 0 0.091963 8.346680 4.105643 18 6 0 0.284449 9.777059 4.191943 19 6 0 1.559811 10.217613 4.181975 20 6 0 2.589990 9.395357 4.385769 21 6 0 3.041229 7.614134 6.291962 22 6 0 2.292296 6.927056 7.364085 23 6 0 1.092858 5.481127 8.897062 24 6 0 1.334529 6.743291 9.357979 25 6 0 0.942945 7.293598 10.668784 26 6 0 0.244898 6.523216 11.605647 27 6 0 -0.115741 7.053217 12.831440 28 6 0 0.219754 8.374877 13.142152 29 6 0 0.916743 9.154802 12.215398 30 6 0 1.272247 8.614006 10.991731 31 6 0 -0.151485 8.928581 14.411387 32 1 0 4.408190 5.522833 0.475155 33 1 0 5.924515 8.893004 2.399400 34 1 0 0.838243 6.466222 4.697986 35 1 0 -0.579193 10.397453 4.425341 36 1 0 3.648605 8.419268 6.691396 37 1 0 0.584185 4.665990 9.389202 38 1 0 -0.023123 5.497371 11.381847 39 1 0 -0.656300 6.448306 13.549988 40 1 0 1.176587 10.179053 12.456478 41 1 0 1.812088 9.211764 10.268479 42 1 0 5.280243 8.255171 4.811172 43 1 0 5.595977 6.520746 5.014197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247927 0.000000 3 F 5.950743 5.293228 0.000000 4 O 2.845950 4.922579 4.201642 0.000000 5 H 3.744693 5.124714 4.313862 0.981547 0.000000 6 N 7.596939 7.037707 4.062925 4.797398 4.076052 7 N 5.585621 6.051357 4.041468 2.740016 1.910630 8 N 5.634107 6.201963 2.977866 2.939050 2.486122 9 N 2.562875 5.662383 5.322129 4.204314 5.168034 10 N 9.352004 11.779147 12.249855 11.749690 12.726855 11 C 6.837584 6.565193 4.513864 4.002509 3.133125 12 C 6.900875 6.791900 3.015769 4.232112 3.728761 13 C 4.671122 6.139152 2.757679 2.414654 2.476553 14 C 3.356179 4.910658 2.958957 1.378990 1.913758 15 C 3.720471 3.691867 2.415065 2.486121 2.958658 16 C 3.618606 2.337415 3.603346 2.806556 3.189213 17 C 4.741190 1.344730 3.989543 4.124545 4.394840 18 C 5.671790 2.401739 3.558695 5.043176 5.339617 19 C 5.857951 3.584029 2.339673 4.857800 5.125723 20 C 5.130557 4.058247 1.353567 3.790962 4.065451 21 C 2.869430 4.874381 3.235883 2.400580 3.214486 22 C 1.743768 5.046618 4.660767 2.909082 3.875543 23 C 1.714927 6.075666 7.056629 4.514658 5.441671 24 C 2.543135 6.206893 6.646984 4.946503 5.920777 25 C 3.989145 7.222976 7.692601 6.401179 7.377801 26 C 4.705534 8.066372 9.026008 7.372923 8.336046 27 C 6.079396 9.152200 10.065484 8.703594 9.673173 28 C 6.767378 9.478779 9.953973 9.170878 10.148373 29 C 6.299370 8.779621 8.768681 8.418921 9.386891 30 C 4.984022 7.642163 7.559881 7.035237 8.002687 31 C 8.196884 10.735107 11.208325 10.596935 11.574291 32 H 7.352845 6.856126 5.488256 4.584318 3.633539 33 H 7.406254 7.251606 2.738682 4.923616 4.573782 34 H 3.017637 2.587184 4.483207 2.439545 2.839308 35 H 6.323624 2.660108 4.490082 6.026423 6.367100 36 H 3.733659 5.620044 3.025179 3.327070 4.060257 37 H 2.444614 6.691384 8.094064 5.282510 6.154464 38 H 4.431331 8.048490 9.365087 7.234502 8.165491 39 H 6.775213 9.892599 11.078159 9.497967 10.455027 40 H 7.123122 9.273917 8.908963 9.031075 9.981138 41 H 4.918673 7.252514 6.638713 6.581629 7.521697 42 H 5.266861 6.498084 2.223535 3.351842 3.512729 43 H 4.665750 6.966133 3.798181 2.600942 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630514 6.149526 0.000000 10 N 15.697914 14.237326 13.665230 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431204 12 C 1.321373 2.197951 1.339525 7.200330 14.602177 13 C 3.608930 2.433197 1.453661 4.892782 12.324737 14 C 4.483027 2.890095 2.442430 3.774832 11.368319 15 C 4.963398 3.794785 3.314533 3.603524 10.970594 16 C 5.585586 4.287894 4.230789 4.023326 11.126555 17 C 6.164499 5.232382 5.153847 4.838782 11.390188 18 C 6.426806 5.895033 5.519419 5.127984 11.275497 19 C 5.684584 5.397202 4.753111 5.074028 11.463486 20 C 4.800757 4.314435 3.553026 4.521179 11.461310 21 C 5.792186 4.352715 3.768342 2.409350 9.945694 22 C 7.090184 5.402077 5.044536 1.299122 8.870240 23 C 9.187164 7.247651 7.169169 2.303245 7.766047 24 C 9.309583 7.570412 7.251796 1.377661 6.860226 25 C 10.640513 8.983638 8.579291 2.458656 5.385783 26 C 11.816789 10.045161 9.752343 3.743103 4.826375 27 C 13.051633 11.345196 10.984172 4.878497 3.505834 28 C 13.232063 11.694490 11.183011 5.072195 2.591197 29 C 12.201647 10.805742 10.184604 4.220037 3.506212 30 C 10.874595 9.433755 8.845836 2.835891 4.827376 31 C 14.590997 13.099047 12.550933 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588574 16.195383 33 H 2.149283 3.226969 2.128905 7.345165 14.520342 34 H 5.902517 4.280474 4.497734 4.099255 11.199873 35 H 7.457955 6.976321 6.602831 5.589647 11.058979 36 H 6.045345 4.895757 4.043627 2.567285 9.705373 37 H 10.040521 8.017693 8.055521 3.346329 7.734263 38 H 11.856878 9.961048 9.810085 4.102910 5.626888 39 H 13.959572 12.182861 11.891069 5.843220 3.488420 40 H 12.520681 11.278816 10.552381 4.848626 3.489104 41 H 10.099780 8.806454 8.111227 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954524 12.124167 43 H 4.151370 2.778089 2.083262 5.080788 12.382886 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538569 0.000000 14 C 4.070646 3.611868 1.516224 0.000000 15 C 4.719056 4.143495 2.696360 1.568592 0.000000 16 C 5.114047 5.056297 3.897944 2.589580 1.478079 17 C 5.829849 5.736922 4.983537 3.819729 2.449179 18 C 6.391387 5.868040 5.300527 4.368465 2.816442 19 C 5.870438 4.958942 4.503417 3.885665 2.438434 20 C 4.940320 3.920607 3.176360 2.672754 1.468489 21 C 5.499519 4.799411 2.594232 1.467143 1.580614 22 C 6.622648 6.176563 3.871228 2.616973 2.687315 23 C 8.503026 8.397540 6.064572 4.789232 4.902415 24 C 8.808482 8.382393 6.025028 4.833171 4.740224 25 C 10.210786 9.654781 7.302064 6.185063 5.971831 26 C 11.291929 10.882159 8.500289 7.339177 7.180143 27 C 12.584523 12.072434 9.698331 8.585117 8.353644 28 C 12.902370 12.175175 9.860224 8.844154 8.506460 29 C 11.976984 11.099683 8.855930 7.920910 7.521877 30 C 10.613104 9.796628 7.529120 6.552902 6.196914 31 C 14.298760 13.510452 11.216743 10.236583 9.861752 32 H 1.080594 3.137305 4.464565 4.891812 5.498691 33 H 3.151065 1.079891 2.879852 4.054631 4.431262 34 H 5.195159 5.484121 4.174893 2.766664 2.218303 35 H 7.446439 6.914764 6.345708 5.379088 3.814330 36 H 5.972235 4.901549 2.750714 2.174618 2.208851 37 H 9.268462 9.315102 7.001846 5.728341 5.882285 38 H 11.217454 11.003566 8.619561 7.404045 7.348644 39 H 13.432244 13.013728 10.622433 9.482055 9.285660 40 H 12.407170 11.372996 9.224493 8.393382 7.923652 41 H 9.941884 8.980689 6.798048 5.919333 5.502447 42 H 4.148823 2.668360 1.085107 2.174893 2.908681 43 H 3.893029 3.180730 1.092692 2.116956 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773665 2.379243 1.349347 0.000000 20 C 2.436712 2.723662 2.344949 1.333756 0.000000 21 C 2.638889 3.743633 4.085115 3.663980 2.647630 22 C 3.118180 4.180221 4.713433 4.635744 3.879626 23 C 4.785081 5.671938 6.422360 6.699582 6.157464 24 C 4.860938 5.630441 6.082298 6.238004 5.773431 25 C 6.105686 6.701342 6.967831 7.142064 6.826890 26 C 7.152623 7.720005 8.096424 8.395742 8.116359 27 C 8.357504 8.823589 9.067545 9.361310 9.172565 28 C 8.656035 9.037457 9.059610 9.245334 9.128726 29 C 7.821196 8.191548 8.072350 8.128899 8.010038 30 C 6.520104 6.991619 6.968899 7.001930 6.781274 31 C 10.015359 10.325030 10.263868 10.451364 10.404161 32 H 5.661064 6.307485 6.994154 6.625310 5.796136 33 H 5.513196 6.101508 5.983737 4.897224 3.913704 34 H 1.081342 2.108063 3.394762 3.854849 3.427233 35 H 3.307877 2.181359 1.088687 2.160302 3.324076 36 H 3.477677 4.397851 4.405498 3.727506 2.718332 37 H 5.621229 6.458000 7.295504 7.673824 7.171088 38 H 7.187323 7.815047 8.372876 8.753544 8.424237 39 H 9.204183 9.662265 9.976903 10.338205 10.159055 40 H 8.325620 8.618030 8.322262 8.283462 8.230931 41 H 5.995430 6.456605 6.291068 6.174213 5.936759 42 H 4.305100 5.236831 5.259045 4.253079 2.952703 43 H 4.680184 5.869725 6.284267 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102854 4.727132 3.023478 2.507537 1.399454 27 C 7.283259 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211228 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342085 9.051060 9.478474 10.911169 33 H 5.010079 6.458024 8.786663 8.608779 9.785543 34 H 2.951543 3.071599 4.320588 4.694529 6.028760 35 H 4.933416 5.378226 6.852905 6.430098 7.136624 36 H 1.084755 2.125742 4.475431 3.908262 4.940379 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723938 2.737075 2.160597 39 H 8.228597 6.869411 5.064060 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726391 4.039274 2.674030 2.143598 42 H 2.759865 4.148384 6.474876 6.207085 7.351762 43 H 3.058581 4.074478 6.036185 6.089163 7.363583 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925671 13.247105 13.642946 12.775552 11.401222 33 H 11.073795 12.194136 12.174542 11.022711 9.774947 34 H 6.933332 8.210220 8.679253 7.984116 6.664275 35 H 8.200344 9.058764 8.983982 8.029134 7.051665 36 H 6.271371 7.330520 7.305562 6.206342 4.917100 37 H 2.911535 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403044 3.867070 40 H 3.867442 3.403168 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632455 9.740946 9.748237 8.641299 7.375100 43 H 8.490069 9.696212 9.919941 8.982805 7.668591 31 32 33 34 35 31 C 0.000000 32 H 15.053515 0.000000 33 H 13.461310 4.166536 0.000000 34 H 10.069406 5.609528 6.086291 0.000000 35 H 10.102556 8.014978 6.976103 4.187844 0.000000 36 H 8.619648 6.899852 4.881130 3.960581 5.188689 37 H 6.628215 9.737424 9.759309 5.031191 7.670921 38 H 4.579060 11.772558 11.295534 6.808423 8.527192 39 H 2.673688 14.051932 13.176467 8.977300 9.942881 40 H 2.673785 13.254272 11.195604 8.607775 8.223723 41 H 4.593419 10.782261 8.884597 6.286236 6.423889 42 H 11.050850 5.198768 2.576540 4.790043 6.250698 43 H 11.275556 4.796829 3.545802 4.768541 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634712 2.242912 0.000000 39 H 8.334097 4.693356 2.450719 0.000000 40 H 6.514897 6.336638 4.950988 4.298105 0.000000 41 H 4.098337 4.790088 4.290024 4.949539 2.475247 42 H 2.494878 7.476199 8.882845 10.717938 8.887746 43 H 3.195253 6.906435 8.553862 10.580923 9.396901 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011909 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203075 0.0637710 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4824709727 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000055 -0.000030 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1661. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000909 0.000000212 -0.000000407 2 9 0.000000636 0.000001851 -0.000000526 3 9 0.000001311 -0.000000132 0.000000733 4 8 -0.000000553 -0.000000074 0.000000018 5 1 -0.000000404 0.000000309 -0.000000159 6 7 0.000000940 -0.000000225 0.000000524 7 7 0.000000180 0.000000037 -0.000000347 8 7 0.000000316 -0.000000185 0.000000203 9 7 -0.000000216 -0.000000219 -0.000000143 10 7 -0.000000744 -0.000000476 0.000000352 11 6 0.000000169 -0.000000255 0.000000068 12 6 0.000001004 -0.000000185 0.000000903 13 6 0.000000335 -0.000000643 0.000000505 14 6 0.000000085 0.000000008 0.000000257 15 6 0.000000332 0.000000225 -0.000000150 16 6 0.000000443 0.000000965 -0.000000147 17 6 0.000000567 0.000001660 -0.000000208 18 6 0.000001149 0.000000748 0.000000252 19 6 0.000001550 0.000001241 0.000000223 20 6 0.000001268 0.000000121 0.000000587 21 6 0.000000417 -0.000000520 0.000000332 22 6 -0.000000577 0.000000053 -0.000000353 23 6 -0.000001322 0.000000040 -0.000000595 24 6 -0.000000711 -0.000000308 -0.000000247 25 6 -0.000000789 -0.000000269 -0.000000236 26 6 -0.000001239 -0.000000207 -0.000000529 27 6 -0.000001189 -0.000000342 -0.000000482 28 6 -0.000000656 -0.000000497 -0.000000260 29 6 -0.000000167 -0.000000434 0.000000046 30 6 -0.000000248 -0.000000369 0.000000100 31 6 -0.000000583 -0.000000689 -0.000000470 32 1 0.000000263 0.000000352 -0.000000057 33 1 0.000001254 -0.000000581 0.000000900 34 1 -0.000000076 0.000000836 -0.000000381 35 1 0.000001506 0.000001603 0.000000008 36 1 0.000000499 -0.000000634 0.000000303 37 1 -0.000001535 0.000000117 -0.000000806 38 1 -0.000001534 -0.000000019 -0.000000737 39 1 -0.000001475 -0.000000233 -0.000000689 40 1 0.000000146 -0.000000691 0.000000323 41 1 0.000000074 -0.000000474 0.000000299 42 1 0.000000598 -0.000000799 0.000000653 43 1 -0.000000117 -0.000000918 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000119 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 66 67 79 80 136 156 DE= 2.14D-11 DEPred=-2.63D-11 R=-8.13D-01 Trust test=-8.13D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00019 0.00122 0.00239 0.00380 0.00750 Eigenvalues --- 0.01115 0.01318 0.01549 0.01649 0.01770 Eigenvalues --- 0.01844 0.01890 0.01964 0.01991 0.02077 Eigenvalues --- 0.02120 0.02138 0.02171 0.02198 0.02211 Eigenvalues --- 0.02221 0.02231 0.02235 0.02357 0.02376 Eigenvalues --- 0.02414 0.02525 0.02566 0.02643 0.02727 Eigenvalues --- 0.03023 0.03637 0.04106 0.05305 0.05362 Eigenvalues --- 0.05653 0.05900 0.06445 0.06546 0.07066 Eigenvalues --- 0.07489 0.08948 0.09205 0.10382 0.11953 Eigenvalues --- 0.12958 0.14039 0.14982 0.15839 0.15895 Eigenvalues --- 0.15939 0.15977 0.16004 0.16016 0.16064 Eigenvalues --- 0.16494 0.17697 0.19362 0.19558 0.21225 Eigenvalues --- 0.21903 0.22250 0.22574 0.22843 0.23874 Eigenvalues --- 0.24033 0.24299 0.24322 0.24715 0.24988 Eigenvalues --- 0.25101 0.25788 0.25966 0.26858 0.27635 Eigenvalues --- 0.29060 0.29366 0.30704 0.31037 0.32503 Eigenvalues --- 0.32970 0.34176 0.34428 0.34977 0.35068 Eigenvalues --- 0.35224 0.35383 0.35394 0.35438 0.35469 Eigenvalues --- 0.35488 0.35557 0.35644 0.35733 0.35964 Eigenvalues --- 0.36041 0.36114 0.37273 0.40322 0.42594 Eigenvalues --- 0.42736 0.43072 0.45501 0.46005 0.46341 Eigenvalues --- 0.46687 0.47697 0.47989 0.48657 0.49202 Eigenvalues --- 0.49975 0.50847 0.51933 0.52829 0.53518 Eigenvalues --- 0.54683 0.56056 0.56413 0.59923 0.60675 Eigenvalues --- 0.64852 0.69289 1.32567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.84076748D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.54319 0.27987 0.17694 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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D55 -2.52421 -0.00000 -0.00001 -0.00000 -0.00001 -2.52422 D56 0.48891 -0.00000 -0.00001 -0.00000 -0.00001 0.48890 D57 1.18740 -0.00000 -0.00001 -0.00000 -0.00001 1.18739 D58 -2.08267 -0.00000 -0.00001 -0.00000 -0.00001 -2.08268 D59 -0.21594 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48363 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00001 2.76923 D74 -0.23947 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08936 -0.00000 -0.00002 -0.00000 -0.00002 -0.08938 D76 3.02500 -0.00000 -0.00002 -0.00000 -0.00002 3.02498 D77 1.25003 -0.00000 -0.00001 -0.00000 -0.00002 1.25001 D78 -1.91880 -0.00000 -0.00002 -0.00000 -0.00002 -1.91882 D79 -2.68619 0.00000 -0.00001 -0.00000 -0.00001 -2.68620 D80 0.42817 -0.00000 -0.00002 -0.00000 -0.00002 0.42815 D81 0.00520 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13558 0.00000 0.00001 0.00000 0.00001 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 0.00001 -0.00000 0.00001 3.13876 D86 -0.00285 0.00000 0.00000 -0.00000 0.00000 -0.00285 D87 -0.00369 0.00000 0.00000 -0.00000 0.00000 -0.00369 D88 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D90 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14136 0.00000 0.00000 0.00000 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.031091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736423 5.274826 7.320925 2 9 0 -1.123070 7.876756 3.772144 3 9 0 3.835480 9.718897 3.966012 4 8 0 3.139530 5.676845 4.877749 5 1 0 3.375770 5.429609 3.957695 6 7 0 5.315246 7.409280 0.968781 7 7 0 4.492621 6.003548 2.517637 8 7 0 4.995973 7.113688 3.109377 9 7 0 2.017749 7.547264 8.472103 10 7 0 -0.450966 9.375553 15.436301 11 6 0 4.704424 6.230978 1.235746 12 6 0 5.476652 7.937758 2.169067 13 6 0 4.934627 7.259139 4.554442 14 6 0 3.531361 6.986401 5.059807 15 6 0 2.381317 8.044119 4.921554 16 6 0 1.045417 7.519549 4.568119 17 6 0 0.091958 8.346663 4.105599 18 6 0 0.284437 9.777043 4.191888 19 6 0 1.559797 10.217606 4.181936 20 6 0 2.589976 9.395355 4.385754 21 6 0 3.041206 7.614142 6.291959 22 6 0 2.292267 6.927068 7.364080 23 6 0 1.092819 5.481142 8.897053 24 6 0 1.334505 6.743301 9.357976 25 6 0 0.942936 7.293604 10.668788 26 6 0 0.244892 6.523219 11.605652 27 6 0 -0.115726 7.053214 12.831453 28 6 0 0.219784 8.374868 13.142173 29 6 0 0.916769 9.154795 12.215417 30 6 0 1.272253 8.614006 10.991741 31 6 0 -0.151431 8.928563 14.411418 32 1 0 4.408225 5.522836 0.475165 33 1 0 5.924538 8.893006 2.399425 34 1 0 0.838239 6.466213 4.697969 35 1 0 -0.579212 10.397435 4.425264 36 1 0 3.648577 8.419280 6.691393 37 1 0 0.584142 4.666007 9.389191 38 1 0 -0.023140 5.497379 11.381847 39 1 0 -0.656281 6.448302 13.550003 40 1 0 1.176626 10.179041 12.456502 41 1 0 1.812092 9.211765 10.268488 42 1 0 5.280231 8.255180 4.811188 43 1 0 5.595967 6.520756 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950735 5.293230 0.000000 4 O 2.845951 4.922574 4.201642 0.000000 5 H 3.744693 5.124697 4.313861 0.981547 0.000000 6 N 7.596946 7.037705 4.062933 4.797405 4.076061 7 N 5.585627 6.051338 4.041465 2.740021 1.910636 8 N 5.634111 6.201953 2.977865 2.939054 2.486127 9 N 2.562875 5.662413 5.322123 4.204312 5.168033 10 N 9.352003 11.779247 12.249859 11.749686 12.726853 11 C 6.837591 6.565180 4.513866 4.002517 3.133133 12 C 6.900881 6.791900 3.015777 4.232118 3.728768 13 C 4.671127 6.139148 2.757677 2.414654 2.476555 14 C 3.356180 4.910655 2.958954 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958653 16 C 3.618593 2.337415 3.603348 2.806553 3.189202 17 C 4.741178 1.344730 3.989545 4.124541 4.394826 18 C 5.671780 2.401738 3.558695 5.043172 5.339604 19 C 5.857945 3.584031 2.339673 4.857800 5.125715 20 C 5.130549 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874385 3.235876 2.400579 3.214484 22 C 1.743768 5.046626 4.660760 2.909081 3.875541 23 C 1.714927 6.075675 7.056623 4.514658 5.441670 24 C 2.543135 6.206924 6.646978 4.946502 5.920775 25 C 3.989144 7.223028 7.692598 6.401177 7.377799 26 C 4.705533 8.066426 9.026006 7.372921 8.336044 27 C 6.079395 9.152270 10.065483 8.703591 9.673170 28 C 6.767377 9.478861 9.953974 9.170875 10.148371 29 C 6.299369 8.779703 8.768682 8.418918 9.386888 30 C 4.984021 7.642230 7.559880 7.035235 8.002685 31 C 8.196883 10.735200 11.208328 10.596931 11.574289 32 H 7.352854 6.856110 5.488258 4.584326 3.633548 33 H 7.406260 7.251614 2.738695 4.923621 4.573789 34 H 3.017620 2.587184 4.483209 2.439541 2.839298 35 H 6.323617 2.660106 4.490082 6.026422 6.367087 36 H 3.733662 5.620050 3.025168 3.327068 4.060254 37 H 2.444614 6.691390 8.094058 5.282510 6.154464 38 H 4.431330 8.048531 9.365083 7.234500 8.165489 39 H 6.775212 9.892668 11.078159 9.497964 10.455024 40 H 7.123121 9.274006 8.908966 9.031072 9.981135 41 H 4.918673 7.252580 6.638712 6.581628 7.521696 42 H 5.266864 6.498083 2.223532 3.351841 3.512730 43 H 4.665760 6.966129 3.798178 2.600941 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630514 6.149523 0.000000 10 N 15.697916 14.237322 13.665220 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453661 4.892776 12.324718 14 C 4.483031 2.890095 2.442431 3.774831 11.368315 15 C 4.963403 3.794780 3.314530 3.603533 10.970618 16 C 5.585591 4.287884 4.230785 4.023343 11.126603 17 C 6.164499 5.232365 5.153838 4.838809 11.390268 18 C 6.426800 5.895014 5.519408 5.128014 11.275585 19 C 5.684580 5.397187 4.753103 5.074050 11.463549 20 C 4.800759 4.314426 3.553021 4.521187 11.461340 21 C 5.792188 4.352714 3.768341 2.409350 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169171 2.303245 7.766046 24 C 9.309587 7.570414 7.251794 1.377661 6.860225 25 C 10.640517 8.983638 8.579287 2.458656 5.385783 26 C 11.816794 10.045161 9.752338 3.743103 4.826375 27 C 13.051637 11.345196 10.984165 4.878497 3.505834 28 C 13.232065 11.694488 11.183002 5.072195 2.591197 29 C 12.201649 10.805740 10.184596 4.220037 3.506213 30 C 10.874598 9.433753 8.845829 2.835891 4.827376 31 C 14.591000 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345164 14.520332 34 H 5.902526 4.280469 4.497732 4.099268 11.199914 35 H 7.457947 6.976301 6.602820 5.589686 11.059097 36 H 6.045343 4.895754 4.043623 2.567282 9.705366 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961050 9.810082 4.102910 5.626888 39 H 13.959576 12.182860 11.891063 5.843220 3.488420 40 H 12.520682 11.278812 10.552372 4.848626 3.489105 41 H 10.099782 8.806451 8.111220 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124144 43 H 4.151366 2.778092 2.083262 5.080780 12.382854 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143500 2.696360 1.568593 0.000000 16 C 5.114045 5.056302 3.897942 2.589579 1.478079 17 C 5.829838 5.736923 4.983534 3.819727 2.449179 18 C 6.391372 5.868038 5.300524 4.368464 2.816441 19 C 5.870427 4.958941 4.503417 3.885667 2.438436 20 C 4.940315 3.920610 3.176360 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687316 23 C 8.503033 8.397544 6.064572 4.789232 4.902415 24 C 8.808487 8.382393 6.025023 4.833169 4.740230 25 C 10.210790 9.654779 7.302055 6.185061 5.971843 26 C 11.291934 10.882158 8.500279 7.339175 7.180154 27 C 12.584528 12.072431 9.698319 8.585114 8.353660 28 C 12.902374 12.175170 9.860209 8.844151 8.506480 29 C 11.976987 11.099678 8.855915 7.920907 7.521898 30 C 10.613108 9.796624 7.529108 6.552900 6.196932 31 C 14.298763 13.510447 11.216726 10.236580 9.861774 32 H 1.080594 3.137306 4.464566 4.891815 5.498691 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195162 5.484128 4.174892 2.766663 2.218302 35 H 7.446421 6.914761 6.345708 5.379089 3.814332 36 H 5.972233 4.901546 2.750711 2.174616 2.208852 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217460 11.003567 8.619554 7.404043 7.348652 39 H 13.432249 13.013725 10.622421 9.482052 9.285676 40 H 12.407172 11.372990 9.224476 8.393380 7.923675 41 H 9.941887 8.980686 6.798036 5.919332 5.502465 42 H 4.148823 2.668359 1.085107 2.174892 2.908682 43 H 3.893029 3.180726 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743637 4.085121 3.663986 2.647630 22 C 3.118183 4.180228 4.713442 4.635751 3.879626 23 C 4.785084 5.671946 6.422369 6.699589 6.157464 24 C 4.860953 5.630467 6.082326 6.238024 5.773438 25 C 6.105712 6.701384 6.967877 7.142097 6.826903 26 C 7.152649 7.720047 8.096470 8.395774 8.116373 27 C 8.357537 8.823643 9.067605 9.361352 9.172583 28 C 8.656075 9.037522 9.059683 9.245386 9.128750 29 C 7.821237 8.191615 8.072426 8.128953 8.010064 30 C 6.520139 6.991675 6.968962 7.001975 6.781295 31 C 10.015404 10.325103 10.263951 10.451423 10.404189 32 H 5.661061 6.307472 6.994136 6.625297 5.796131 33 H 5.513205 6.101517 5.983744 4.897231 3.913714 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397857 4.405506 3.727513 2.718333 37 H 5.621229 6.458004 7.295510 7.673830 7.171087 38 H 7.187342 7.815079 8.372911 8.753568 8.424246 39 H 9.204216 9.662319 9.976962 10.338246 10.159073 40 H 8.325665 8.618103 8.322346 8.283523 8.230960 41 H 5.995465 6.456661 6.291132 6.174260 5.936781 42 H 4.305099 5.236831 5.259045 4.253081 2.952705 43 H 4.680182 5.869722 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330671 7.342090 9.051069 9.478482 10.911177 33 H 5.010081 6.458026 8.786665 8.608778 9.785540 34 H 2.951543 3.071600 4.320588 4.694541 6.028782 35 H 4.933426 5.378241 6.852921 6.430136 7.136686 36 H 1.084755 2.125742 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474874 6.207077 7.351750 43 H 3.058581 4.074479 6.036186 6.089156 7.363569 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247115 13.642954 12.775559 11.401229 33 H 11.073792 12.194131 12.174535 11.022703 9.774941 34 H 6.933353 8.210248 8.679287 7.984151 6.664304 35 H 8.200406 9.058843 8.984078 8.029234 7.051749 36 H 6.271368 7.330515 7.305556 6.206335 4.917095 37 H 2.911534 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632442 9.740930 9.748218 8.641280 7.375084 43 H 8.490054 9.696191 9.919915 8.982779 7.668571 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069444 5.609531 6.086301 0.000000 35 H 10.102666 8.014957 6.976109 4.187844 0.000000 36 H 8.619641 6.899851 4.881128 3.960582 5.188703 37 H 6.628214 9.737434 9.759312 5.031190 7.670934 38 H 4.579060 11.772568 11.295533 6.808438 8.527239 39 H 2.673688 14.051942 13.176462 8.977327 9.942960 40 H 2.673785 13.254279 11.195595 8.607812 8.223834 41 H 4.593419 10.782267 8.884592 6.286265 6.423972 42 H 11.050829 5.198768 2.576539 4.790043 6.250701 43 H 11.275526 4.796830 3.545796 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242911 0.000000 39 H 8.334092 4.693355 2.450718 0.000000 40 H 6.514889 6.336638 4.950989 4.298106 0.000000 41 H 4.098331 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882836 10.717923 8.887724 43 H 3.195252 6.906437 8.553851 10.580902 9.396873 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011890 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816402088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000022 0.000010 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2835 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 -0.000000139 -0.000000553 2 9 0.000000696 0.000001934 -0.000000429 3 9 0.000001339 -0.000000130 0.000000674 4 8 -0.000000420 -0.000000049 -0.000000272 5 1 -0.000000373 0.000000093 -0.000000219 6 7 0.000000850 0.000000035 0.000000239 7 7 0.000000203 0.000000110 0.000000191 8 7 0.000000387 -0.000000565 0.000000281 9 7 -0.000000446 -0.000000277 0.000000187 10 7 -0.000000728 -0.000000593 -0.000000094 11 6 0.000000323 0.000000028 0.000000295 12 6 0.000000863 -0.000000438 0.000000847 13 6 0.000000293 -0.000000644 0.000000228 14 6 0.000000161 -0.000000129 0.000000016 15 6 0.000000632 0.000000280 0.000000189 16 6 0.000000262 0.000000871 -0.000000241 17 6 0.000000644 0.000001372 -0.000000256 18 6 0.000001482 0.000001450 0.000000166 19 6 0.000001396 0.000000451 0.000000518 20 6 0.000001003 0.000000604 0.000000261 21 6 0.000000123 -0.000000171 0.000000063 22 6 -0.000000410 -0.000000126 0.000000073 23 6 -0.000001119 0.000000141 -0.000000537 24 6 -0.000000605 -0.000000048 -0.000000432 25 6 -0.000000687 -0.000000282 -0.000000284 26 6 -0.000001115 -0.000000141 -0.000000577 27 6 -0.000001190 -0.000000323 -0.000000466 28 6 -0.000000712 -0.000000423 -0.000000166 29 6 -0.000000238 -0.000000496 0.000000042 30 6 -0.000000258 -0.000000521 0.000000009 31 6 -0.000000674 -0.000000569 -0.000000027 32 1 0.000000205 0.000000373 -0.000000077 33 1 0.000001251 -0.000000572 0.000000835 34 1 -0.000000093 0.000000892 -0.000000433 35 1 0.000001511 0.000001542 0.000000141 36 1 0.000000375 -0.000000514 0.000000432 37 1 -0.000001529 0.000000152 -0.000000849 38 1 -0.000001521 -0.000000009 -0.000000740 39 1 -0.000001526 -0.000000180 -0.000000660 40 1 0.000000097 -0.000000674 0.000000347 41 1 0.000000085 -0.000000528 0.000000271 42 1 0.000000596 -0.000000818 0.000000648 43 1 -0.000000144 -0.000000970 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000083 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 67 79 80 157 DE= 5.46D-12 DEPred=-3.03D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00023 0.00156 0.00252 0.00369 0.00714 Eigenvalues --- 0.01137 0.01205 0.01544 0.01646 0.01753 Eigenvalues --- 0.01839 0.01887 0.01948 0.01964 0.02077 Eigenvalues --- 0.02120 0.02137 0.02171 0.02191 0.02208 Eigenvalues --- 0.02217 0.02225 0.02235 0.02323 0.02380 Eigenvalues --- 0.02419 0.02511 0.02566 0.02586 0.02673 Eigenvalues --- 0.02966 0.03551 0.04007 0.05263 0.05344 Eigenvalues --- 0.05630 0.05890 0.06416 0.06542 0.06830 Eigenvalues --- 0.07492 0.09014 0.09200 0.10303 0.11557 Eigenvalues --- 0.13017 0.13927 0.14755 0.15821 0.15872 Eigenvalues --- 0.15939 0.15987 0.16003 0.16014 0.16049 Eigenvalues --- 0.16475 0.17572 0.18407 0.19505 0.21237 Eigenvalues --- 0.21689 0.22213 0.22408 0.22836 0.23651 Eigenvalues --- 0.23993 0.24148 0.24359 0.24593 0.24978 Eigenvalues --- 0.25101 0.25576 0.25949 0.27012 0.27499 Eigenvalues --- 0.29186 0.29308 0.30744 0.30875 0.32471 Eigenvalues --- 0.32939 0.34257 0.34465 0.34881 0.35071 Eigenvalues --- 0.35204 0.35323 0.35389 0.35415 0.35457 Eigenvalues --- 0.35489 0.35562 0.35595 0.35679 0.35925 Eigenvalues --- 0.36040 0.36102 0.36769 0.40324 0.42413 Eigenvalues --- 0.42668 0.42745 0.45681 0.45966 0.46337 Eigenvalues --- 0.46656 0.47705 0.47900 0.48490 0.49381 Eigenvalues --- 0.49561 0.50856 0.51828 0.52812 0.53143 Eigenvalues --- 0.54673 0.55972 0.56398 0.59692 0.60387 Eigenvalues --- 0.64847 0.67202 1.36246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.37944391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.23130 1.23130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00001 0.00001 2.96422 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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1.97120 A22 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12689 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 -0.00001 -0.00000 2.03130 A27 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94737 0.00000 -0.00000 0.00000 0.00000 1.94738 A29 2.08071 -0.00000 -0.00000 0.00001 0.00000 2.08071 A30 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 -0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 0.00000 -0.00000 0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 -0.00000 -0.00000 0.00001 0.00000 2.03577 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 0.00000 0.00000 -0.00000 -0.00000 2.17162 A40 2.12660 0.00000 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3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00001 -0.00001 3.12495 D3 -0.00771 0.00000 0.00000 -0.00001 -0.00000 -0.00771 D4 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81330 0.00000 0.00001 -0.00002 -0.00001 -0.81330 D6 1.73280 0.00000 0.00001 -0.00002 -0.00001 1.73279 D7 2.95374 -0.00000 0.00001 -0.00002 -0.00001 2.95373 D8 -0.00818 0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 -0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 -0.00001 0.00001 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 0.00000 -0.00000 0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 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0.00001 0.00001 -0.92285 D37 2.86128 0.00000 -0.00001 0.00001 0.00001 2.86129 D38 1.55268 0.00000 -0.00000 0.00001 0.00001 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 -0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 -0.00001 -0.00001 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07579 D43 0.10076 -0.00000 -0.00000 0.00001 0.00001 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 -0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85104 -0.00000 -0.00001 0.00003 0.00002 -2.85102 D48 0.30502 0.00000 -0.00001 0.00002 0.00002 0.30503 D49 -0.25558 -0.00000 -0.00001 0.00002 0.00001 -0.25556 D50 2.90048 0.00000 -0.00000 0.00001 0.00001 2.90049 D51 2.32409 -0.00000 -0.00001 0.00003 0.00002 2.32411 D52 -0.80304 -0.00000 -0.00001 0.00003 0.00002 -0.80302 D53 0.02729 0.00000 0.00001 -0.00004 -0.00003 0.02726 D54 3.04041 0.00000 0.00001 -0.00003 -0.00002 3.04039 D55 -2.52422 -0.00000 0.00001 -0.00003 -0.00002 -2.52424 D56 0.48890 0.00000 0.00001 -0.00002 -0.00001 0.48889 D57 1.18739 0.00000 0.00001 -0.00005 -0.00003 1.18735 D58 -2.08268 0.00000 0.00001 -0.00004 -0.00002 -2.08271 D59 -0.21595 0.00000 0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 0.00000 0.00001 -0.00002 -0.00001 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 0.00000 0.00000 -0.00001 -0.00000 3.13289 D64 -0.20422 0.00000 0.00000 -0.00001 -0.00000 -0.20423 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00001 -0.00001 -2.85011 D68 0.46635 0.00000 0.00001 -0.00002 -0.00001 0.46633 D69 0.48310 0.00000 0.00000 -0.00001 -0.00000 0.48309 D70 -2.48364 0.00000 0.00001 -0.00002 -0.00001 -2.48365 D71 -0.25607 -0.00000 -0.00000 0.00001 0.00001 -0.25607 D72 2.69838 -0.00000 -0.00001 0.00002 0.00001 2.69839 D73 2.76923 0.00000 -0.00001 0.00002 0.00001 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00001 0.00000 -0.23946 D75 -0.08938 0.00000 0.00002 -0.00006 -0.00004 -0.08942 D76 3.02498 0.00000 0.00002 -0.00007 -0.00005 3.02493 D77 1.25001 0.00000 0.00002 -0.00006 -0.00004 1.24998 D78 -1.91882 0.00000 0.00002 -0.00007 -0.00004 -1.91886 D79 -2.68620 0.00000 0.00002 -0.00005 -0.00003 -2.68624 D80 0.42815 0.00000 0.00002 -0.00006 -0.00004 0.42811 D81 0.00521 -0.00000 -0.00000 0.00001 0.00001 0.00521 D82 -3.13557 -0.00000 -0.00001 0.00002 0.00001 -3.13556 D83 3.13969 0.00000 0.00000 0.00001 0.00001 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00001 0.00001 -0.00108 D85 3.13876 -0.00000 -0.00001 0.00009 0.00008 3.13884 D86 -0.00285 0.00000 -0.00000 0.00008 0.00007 -0.00278 D87 -0.00369 0.00000 -0.00000 0.00008 0.00007 -0.00361 D88 3.13789 0.00000 0.00000 0.00007 0.00007 3.13796 D89 3.14157 0.00000 0.00001 -0.00001 -0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D93 -3.14135 -0.00000 -0.00001 0.00001 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00001 0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00001 0.00000 3.14148 D99 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00001 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00001 -0.00000 3.14151 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-9.510017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736318 5.274861 7.320895 2 9 0 -1.123054 7.876748 3.772011 3 9 0 3.835491 9.718901 3.966041 4 8 0 3.139506 5.676851 4.877757 5 1 0 3.375757 5.429613 3.957707 6 7 0 5.315307 7.409271 0.968824 7 7 0 4.492630 6.003551 2.517664 8 7 0 4.995983 7.113686 3.109413 9 7 0 2.017711 7.547276 8.472102 10 7 0 -0.450834 9.375503 15.436378 11 6 0 4.704464 6.230977 1.235776 12 6 0 5.476693 7.937749 2.169112 13 6 0 4.934612 7.259139 4.554476 14 6 0 3.531335 6.986407 5.059817 15 6 0 2.381293 8.044128 4.921533 16 6 0 1.045405 7.519554 4.568068 17 6 0 0.091963 8.346660 4.105499 18 6 0 0.284438 9.777040 4.191769 19 6 0 1.559798 10.217609 4.181860 20 6 0 2.589968 9.395358 4.385729 21 6 0 3.041157 7.614157 6.291953 22 6 0 2.292203 6.927088 7.364068 23 6 0 1.092731 5.481171 8.897031 24 6 0 1.334456 6.743317 9.357970 25 6 0 0.942921 7.293608 10.668797 26 6 0 0.244949 6.523198 11.605694 27 6 0 -0.115633 7.053180 12.831511 28 6 0 0.219842 8.374847 13.142215 29 6 0 0.916755 9.154800 12.215427 30 6 0 1.272204 8.614023 10.991734 31 6 0 -0.151333 8.928527 14.411479 32 1 0 4.408273 5.522837 0.475191 33 1 0 5.924587 8.892991 2.399478 34 1 0 0.838221 6.466220 4.697930 35 1 0 -0.579223 10.397435 4.425092 36 1 0 3.648523 8.419295 6.691394 37 1 0 0.584033 4.666044 9.389160 38 1 0 -0.023048 5.497345 11.381905 39 1 0 -0.656130 6.448246 13.550087 40 1 0 1.176585 10.179055 12.456499 41 1 0 1.811988 9.211802 10.268458 42 1 0 5.280216 8.255177 4.811229 43 1 0 5.595939 6.520752 5.014266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247895 0.000000 3 F 5.950719 5.293235 0.000000 4 O 2.845954 4.922564 4.201641 0.000000 5 H 3.744695 5.124671 4.313863 0.981547 0.000000 6 N 7.596951 7.037676 4.062949 4.797411 4.076067 7 N 5.585631 6.051295 4.041467 2.740022 1.910638 8 N 5.634117 6.201928 2.977868 2.939055 2.486130 9 N 2.562875 5.662491 5.322111 4.204310 5.168031 10 N 9.352003 11.779456 12.249862 11.749682 12.726850 11 C 6.837595 6.565136 4.513875 4.002521 3.133138 12 C 6.900887 6.791883 3.015792 4.232123 3.728774 13 C 4.671136 6.139137 2.757671 2.414653 2.476555 14 C 3.356181 4.910651 2.958949 1.378990 1.913755 15 C 3.720453 3.691865 2.415061 2.486122 2.958650 16 C 3.618572 2.337415 3.603351 2.806549 3.189190 17 C 4.741163 1.344729 3.989548 4.124534 4.394805 18 C 5.671772 2.401737 3.558695 5.043167 5.339584 19 C 5.857940 3.584034 2.339672 4.857801 5.125706 20 C 5.130537 4.058245 1.353568 3.790960 4.065440 21 C 2.869430 4.874394 3.235858 2.400578 3.214482 22 C 1.743768 5.046653 4.660744 2.909081 3.875540 23 C 1.714927 6.075715 7.056609 4.514658 5.441671 24 C 2.543135 6.207008 6.646967 4.946500 5.920774 25 C 3.989144 7.223154 7.692590 6.401174 7.377798 26 C 4.705532 8.066605 9.026007 7.372916 8.336041 27 C 6.079394 9.152470 10.065486 8.703586 9.673168 28 C 6.767376 9.479039 9.953972 9.170871 10.148368 29 C 6.299369 8.779835 8.768671 8.418915 9.386886 30 C 4.984022 7.642332 7.559865 7.035234 8.002684 31 C 8.196882 10.735397 11.208328 10.596927 11.574286 32 H 7.352856 6.856056 5.488267 4.584330 3.633552 33 H 7.406268 7.251609 2.738717 4.923627 4.573795 34 H 3.017592 2.587183 4.483215 2.439540 2.839291 35 H 6.323620 2.660100 4.490082 6.026422 6.367070 36 H 3.733666 5.620062 3.025141 3.327067 4.060252 37 H 2.444615 6.691422 8.094044 5.282511 6.154465 38 H 4.431329 8.048730 9.365089 7.234494 8.165487 39 H 6.775211 9.892897 11.078166 9.497958 10.455022 40 H 7.123121 9.274119 8.908950 9.031070 9.981134 41 H 4.918674 7.252631 6.638687 6.581628 7.521695 42 H 5.266870 6.498081 2.223524 3.351840 3.512731 43 H 4.665775 6.966117 3.798171 2.600936 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630509 6.149515 0.000000 10 N 15.697916 14.237312 13.665200 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830433 15.431209 12 C 1.321373 2.197951 1.339525 7.200327 14.602159 13 C 3.608930 2.433198 1.453661 4.892762 12.324683 14 C 4.483034 2.890092 2.442431 3.774828 11.368310 15 C 4.963405 3.794771 3.314530 3.603552 10.970663 16 C 5.585587 4.287865 4.230777 4.023385 11.126700 17 C 6.164475 5.232328 5.153817 4.838878 11.390433 18 C 6.426768 5.894975 5.519385 5.128092 11.275774 19 C 5.684559 5.397160 4.753088 5.074105 11.463680 20 C 4.800755 4.314411 3.553015 4.521209 11.461401 21 C 5.792188 4.352710 3.768339 2.409349 9.945695 22 C 7.090190 5.402076 5.044535 1.299122 8.870241 23 C 9.187175 7.247656 7.169170 2.303245 7.766046 24 C 9.309589 7.570410 7.251788 1.377661 6.860226 25 C 10.640518 8.983633 8.579276 2.458656 5.385783 26 C 11.816796 10.045154 9.752322 3.743103 4.826375 27 C 13.051638 11.345187 10.984147 4.878498 3.505834 28 C 13.232065 11.694479 11.182985 5.072195 2.591197 29 C 12.201648 10.805732 10.184583 4.220038 3.506214 30 C 10.874596 9.433747 8.845820 2.835891 4.827377 31 C 14.590999 13.099035 12.550904 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195403 33 H 2.149284 3.226969 2.128905 7.345161 14.520315 34 H 5.902531 4.280460 4.497732 4.099298 11.199993 35 H 7.457908 6.976260 6.602798 5.589790 11.059350 36 H 6.045339 4.895749 4.043619 2.567272 9.705349 37 H 10.040533 8.017700 8.055525 3.346330 7.734261 38 H 11.856886 9.961043 9.810064 4.102910 5.626887 39 H 13.959578 12.182851 11.891042 5.843220 3.488419 40 H 12.520679 11.278805 10.552360 4.848627 3.489107 41 H 10.099780 8.806448 8.111217 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954499 12.124102 43 H 4.151364 2.778094 2.083262 5.080758 12.382790 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611875 1.516224 0.000000 15 C 4.719051 4.143506 2.696363 1.568596 0.000000 16 C 5.114030 5.056302 3.897939 2.589578 1.478078 17 C 5.829802 5.736909 4.983526 3.819724 2.449177 18 C 6.391329 5.868019 5.300519 4.368465 2.816441 19 C 5.870397 4.958930 4.503416 3.885671 2.438441 20 C 4.940303 3.920612 3.176360 2.672754 1.468487 21 C 5.499518 4.799413 2.594231 1.467142 1.580616 22 C 6.622652 6.176567 3.871225 2.616971 2.687320 23 C 8.503037 8.397547 6.064569 4.789231 4.902420 24 C 8.808489 8.382391 6.025010 4.833166 4.740248 25 C 10.210792 9.654774 7.302034 6.185057 5.971870 26 C 11.291937 10.882150 8.500248 7.339169 7.180195 27 C 12.584531 12.072421 9.698283 8.585108 8.353704 28 C 12.902375 12.175160 9.860178 8.844146 8.506518 29 C 11.976986 11.099671 8.855894 7.920903 7.521924 30 C 10.613107 9.796619 7.529093 6.552897 6.196951 31 C 14.298764 13.510435 11.216692 10.236574 9.861816 32 H 1.080594 3.137307 4.464566 4.891814 5.498683 33 H 3.151066 1.079891 2.879851 4.054641 4.431282 34 H 5.195160 5.484136 4.174891 2.766663 2.218302 35 H 7.446372 6.914739 6.345709 5.379097 3.814337 36 H 5.972228 4.901543 2.750710 2.174614 2.208852 37 H 9.268475 9.315110 7.001846 5.728341 5.882286 38 H 11.217465 11.003558 8.619518 7.404036 7.348698 39 H 13.432253 13.013713 10.622380 9.482045 9.285727 40 H 12.407170 11.372982 9.224459 8.393376 7.923695 41 H 9.941884 8.980683 6.798033 5.919331 5.502469 42 H 4.148824 2.668360 1.085107 2.174893 2.908688 43 H 3.893029 3.180723 1.092692 2.116955 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773673 2.379248 1.349349 0.000000 20 C 2.436711 2.723660 2.344946 1.333758 0.000000 21 C 2.638894 3.743647 4.085136 3.663999 2.647629 22 C 3.118195 4.180252 4.713473 4.635773 3.879629 23 C 4.785098 5.671978 6.422407 6.699614 6.157469 24 C 4.860994 5.630537 6.082404 6.238077 5.773458 25 C 6.105772 6.701487 6.967993 7.142176 6.826937 26 C 7.152737 7.720191 8.096625 8.395881 8.116422 27 C 8.357632 8.823802 9.067779 9.361472 9.172640 28 C 8.656158 9.037664 9.059845 9.245497 9.128800 29 C 7.821297 8.191721 8.072551 8.129039 8.010098 30 C 6.520184 6.991758 6.969061 7.002042 6.781320 31 C 10.015494 10.325259 10.264128 10.451545 10.404245 32 H 5.661042 6.307428 6.994084 6.625262 5.796116 33 H 5.513214 6.101515 5.983739 4.897232 3.913726 34 H 1.081342 2.108063 3.394761 3.854857 3.427234 35 H 3.307878 2.181355 1.088687 2.160303 3.324076 36 H 3.477682 4.397868 4.405526 3.727528 2.718332 37 H 5.621238 6.458029 7.295541 7.673850 7.171088 38 H 7.187441 7.815236 8.373075 8.753682 8.424301 39 H 9.204325 9.662498 9.977157 10.338381 10.159138 40 H 8.325714 8.618195 8.322458 8.283598 8.230988 41 H 5.995482 6.456703 6.291188 6.174295 5.936787 42 H 4.305101 5.236831 5.259049 4.253088 2.952710 43 H 4.680177 5.869715 6.284263 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023476 2.507536 1.399454 27 C 7.283258 5.975493 4.405847 3.776806 2.419850 28 C 7.447452 6.306954 5.211226 4.269046 2.794587 29 C 6.478750 5.512735 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330667 7.342090 9.051074 9.478486 10.911182 33 H 5.010084 6.458028 8.786668 8.608775 9.785533 34 H 2.951541 3.071604 4.320595 4.694572 6.028829 35 H 4.933453 5.378287 6.852978 6.430243 7.136842 36 H 1.084755 2.125741 4.475430 3.908253 4.940363 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306969 4.852584 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148376 6.474868 6.207061 7.351724 43 H 3.058583 4.074475 6.036181 6.089134 7.363533 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421197 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642962 12.775562 11.401230 33 H 11.073780 12.194117 12.174521 11.022693 9.774935 34 H 6.933428 8.210329 8.679354 7.984195 6.664336 35 H 8.200611 9.059075 8.984297 8.029408 7.051888 36 H 6.271351 7.330497 7.305540 6.206324 4.917087 37 H 2.911533 4.247085 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632405 9.740889 9.748181 8.641253 7.375065 43 H 8.489996 9.696127 9.919861 8.982744 7.668547 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461286 4.166537 0.000000 34 H 10.069518 5.609525 6.086314 0.000000 35 H 10.102905 8.014895 6.976103 4.187844 0.000000 36 H 8.619625 6.899846 4.881126 3.960580 5.188737 37 H 6.628213 9.737440 9.759316 5.031191 7.670983 38 H 4.579060 11.772581 11.295520 6.808526 8.527453 39 H 2.673688 14.051956 13.176444 8.977421 9.943216 40 H 2.673786 13.254279 11.195586 8.607847 8.223992 41 H 4.593419 10.782264 8.884590 6.286272 6.424059 42 H 11.050788 5.198769 2.576540 4.790045 6.250712 43 H 11.275466 4.796831 3.545792 4.768535 7.314945 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634691 2.242909 0.000000 39 H 8.334071 4.693353 2.450718 0.000000 40 H 6.514881 6.336638 4.950989 4.298106 0.000000 41 H 4.098330 4.790089 4.290025 4.949539 2.475246 42 H 2.494870 7.476193 8.882795 10.717875 8.887702 43 H 3.195255 6.906435 8.553784 10.580826 9.396846 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011888 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203040 0.0637704 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4798386252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000098 0.000063 -0.000044 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2562 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1211 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001047 -0.000000115 -0.000000532 2 9 0.000000450 0.000001796 -0.000000484 3 9 0.000001281 -0.000000188 0.000000665 4 8 -0.000000436 -0.000000104 -0.000000323 5 1 -0.000000383 0.000000011 -0.000000262 6 7 0.000000884 0.000000124 0.000000039 7 7 0.000000113 0.000000007 0.000000291 8 7 0.000000440 -0.000000463 0.000000165 9 7 -0.000000348 -0.000000343 0.000000141 10 7 -0.000000462 -0.000000875 -0.000000903 11 6 0.000000452 0.000000163 0.000000543 12 6 0.000000807 -0.000000688 0.000000846 13 6 0.000000060 -0.000000749 0.000000315 14 6 0.000000127 0.000000242 -0.000000103 15 6 0.000000694 -0.000000072 0.000000301 16 6 0.000000272 0.000000994 -0.000000234 17 6 0.000000981 0.000001290 -0.000000168 18 6 0.000001455 0.000001623 -0.000000022 19 6 0.000001284 0.000000316 0.000000418 20 6 0.000001228 0.000000817 0.000000462 21 6 -0.000000176 -0.000000153 0.000000161 22 6 -0.000000128 -0.000000144 0.000000025 23 6 -0.000000992 0.000000182 -0.000000619 24 6 -0.000000731 -0.000000022 -0.000000338 25 6 -0.000000682 -0.000000172 -0.000000282 26 6 -0.000001021 -0.000000092 -0.000000604 27 6 -0.000001165 -0.000000029 -0.000000371 28 6 -0.000000710 -0.000000414 -0.000000135 29 6 -0.000000303 -0.000000591 0.000000252 30 6 -0.000000339 -0.000000702 -0.000000067 31 6 -0.000000940 -0.000000393 0.000000667 32 1 0.000000229 0.000000414 -0.000000093 33 1 0.000001219 -0.000000546 0.000000819 34 1 -0.000000097 0.000000934 -0.000000499 35 1 0.000001571 0.000001566 0.000000280 36 1 0.000000311 -0.000000479 0.000000401 37 1 -0.000001585 0.000000113 -0.000000862 38 1 -0.000001576 -0.000000042 -0.000000778 39 1 -0.000001575 -0.000000148 -0.000000690 40 1 0.000000123 -0.000000716 0.000000360 41 1 0.000000163 -0.000000516 0.000000234 42 1 0.000000580 -0.000000810 0.000000607 43 1 -0.000000025 -0.000001027 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000883 RMS 0.000000116 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 66 67 79 80 158 DE= 2.91D-11 DEPred=-9.51D-11 R=-3.06D-01 Trust test=-3.06D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00034 0.00174 0.00249 0.00343 0.00751 Eigenvalues --- 0.01113 0.01209 0.01547 0.01658 0.01759 Eigenvalues --- 0.01850 0.01891 0.01945 0.01969 0.02076 Eigenvalues --- 0.02120 0.02135 0.02171 0.02197 0.02210 Eigenvalues --- 0.02219 0.02227 0.02235 0.02320 0.02371 Eigenvalues --- 0.02425 0.02512 0.02555 0.02592 0.02704 Eigenvalues --- 0.02929 0.03552 0.04011 0.05252 0.05351 Eigenvalues --- 0.05640 0.05882 0.06441 0.06546 0.06885 Eigenvalues --- 0.07492 0.09106 0.09171 0.10340 0.11568 Eigenvalues --- 0.12947 0.13975 0.14873 0.15830 0.15870 Eigenvalues --- 0.15939 0.15972 0.16003 0.16014 0.16055 Eigenvalues --- 0.16473 0.17552 0.18814 0.19497 0.21239 Eigenvalues --- 0.21746 0.22247 0.22404 0.22837 0.23684 Eigenvalues --- 0.23993 0.24142 0.24337 0.24560 0.24976 Eigenvalues --- 0.25075 0.25559 0.25959 0.26831 0.27456 Eigenvalues --- 0.29058 0.29231 0.30728 0.30917 0.32528 Eigenvalues --- 0.32968 0.34238 0.34432 0.34906 0.35063 Eigenvalues --- 0.35205 0.35296 0.35393 0.35402 0.35455 Eigenvalues --- 0.35494 0.35560 0.35594 0.35673 0.35931 Eigenvalues --- 0.36040 0.36099 0.36710 0.40262 0.42389 Eigenvalues --- 0.42679 0.42751 0.45956 0.45969 0.46331 Eigenvalues --- 0.46661 0.47786 0.48052 0.48479 0.49164 Eigenvalues --- 0.49520 0.50829 0.51834 0.52809 0.53059 Eigenvalues --- 0.54724 0.56079 0.56395 0.59683 0.60360 Eigenvalues --- 0.64830 0.67095 1.31141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.77467906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60709 0.39291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 -0.00001 -0.00001 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79317 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 -0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 -0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A26 2.03130 0.00000 0.00000 0.00000 0.00001 2.03131 A27 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94738 0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 -0.00000 -0.00001 -0.00001 2.08071 A30 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 -0.00000 -0.00000 2.08718 A37 2.03577 -0.00000 -0.00000 -0.00000 -0.00001 2.03576 A38 2.06115 0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 -0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12659 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2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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0.00002 0.00003 3.04042 D55 -2.52424 0.00000 0.00001 0.00002 0.00003 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00002 0.48890 D57 1.18735 0.00000 0.00001 0.00003 0.00004 1.18740 D58 -2.08271 0.00000 0.00001 0.00002 0.00003 -2.08267 D59 -0.21596 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00001 -0.00001 2.31307 D62 -0.03833 0.00000 -0.00000 -0.00000 -0.00001 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00001 3.13290 D64 -0.20423 0.00000 0.00000 0.00001 0.00001 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00001 -2.85010 D68 0.46633 0.00000 0.00000 0.00001 0.00002 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00001 0.48310 D70 -2.48365 0.00000 0.00000 0.00001 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00001 -0.00001 -0.25607 D72 2.69839 -0.00000 -0.00001 -0.00001 -0.00002 2.69838 D73 2.76924 0.00000 -0.00000 -0.00001 -0.00002 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08942 0.00000 0.00002 0.00005 0.00007 -0.08935 D76 3.02493 0.00000 0.00002 0.00006 0.00008 3.02501 D77 1.24998 0.00000 0.00001 0.00005 0.00006 1.25004 D78 -1.91886 0.00000 0.00002 0.00005 0.00007 -1.91879 D79 -2.68624 -0.00000 0.00001 0.00004 0.00006 -2.68618 D80 0.42811 0.00000 0.00002 0.00005 0.00006 0.42818 D81 0.00521 -0.00000 -0.00000 -0.00001 -0.00001 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00001 -0.00002 -3.13558 D83 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00001 -0.00001 -0.00109 D85 3.13884 -0.00000 -0.00003 -0.00002 -0.00005 3.13878 D86 -0.00278 -0.00000 -0.00003 -0.00002 -0.00005 -0.00282 D87 -0.00361 -0.00000 -0.00003 -0.00002 -0.00005 -0.00366 D88 3.13796 0.00000 -0.00003 -0.00001 -0.00004 3.13792 D89 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D99 3.14141 0.00000 0.00000 0.00000 0.00001 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00001 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.754716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736467 5.274808 7.320937 2 9 0 -1.123072 7.876799 3.772218 3 9 0 3.835498 9.718889 3.966008 4 8 0 3.139528 5.676839 4.877740 5 1 0 3.375757 5.429606 3.957682 6 7 0 5.315214 7.409279 0.968759 7 7 0 4.492601 6.003542 2.517617 8 7 0 4.995964 7.113677 3.109357 9 7 0 2.017770 7.547253 8.472104 10 7 0 -0.451049 9.375579 15.436256 11 6 0 4.704390 6.230979 1.235724 12 6 0 5.476636 7.937750 2.169046 13 6 0 4.934635 7.259121 4.554423 14 6 0 3.531372 6.986391 5.059802 15 6 0 2.381337 8.044119 4.921568 16 6 0 1.045427 7.519564 4.568149 17 6 0 0.091967 8.346691 4.105655 18 6 0 0.284460 9.777068 4.191956 19 6 0 1.559824 10.217619 4.181983 20 6 0 2.590000 9.395357 4.385775 21 6 0 3.041237 7.614128 6.291964 22 6 0 2.292298 6.927054 7.364085 23 6 0 1.092855 5.481126 8.897061 24 6 0 1.334527 6.743291 9.357978 25 6 0 0.942942 7.293599 10.668782 26 6 0 0.244925 6.523205 11.605658 27 6 0 -0.115716 7.053207 12.831450 28 6 0 0.219747 8.374879 13.142148 29 6 0 0.916707 9.154814 12.215382 30 6 0 1.272213 8.614018 10.991715 31 6 0 -0.151493 8.928582 14.411382 32 1 0 4.408180 5.522841 0.475143 33 1 0 5.924528 8.892995 2.399404 34 1 0 0.838242 6.466228 4.697993 35 1 0 -0.579178 10.397466 4.425356 36 1 0 3.648619 8.419257 6.691397 37 1 0 0.584178 4.665991 9.389200 38 1 0 -0.023070 5.497350 11.381871 39 1 0 -0.656251 6.448287 13.550008 40 1 0 1.176528 10.179073 12.456450 41 1 0 1.812032 9.211785 10.268454 42 1 0 5.280249 8.255158 4.811171 43 1 0 5.595976 6.520731 5.014189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247926 0.000000 3 F 5.950742 5.293229 0.000000 4 O 2.845948 4.922577 4.201642 0.000000 5 H 3.744691 5.124706 4.313859 0.981547 0.000000 6 N 7.596944 7.037718 4.062925 4.797404 4.076060 7 N 5.585625 6.051356 4.041463 2.740022 1.910637 8 N 5.634107 6.201963 2.977862 2.939054 2.486126 9 N 2.562875 5.662369 5.322127 4.204313 5.168033 10 N 9.352003 11.779123 12.249854 11.749689 12.726853 11 C 6.837590 6.565199 4.513861 4.002517 3.133133 12 C 6.900877 6.791908 3.015768 4.232117 3.728767 13 C 4.671121 6.139152 2.757679 2.414655 2.476555 14 C 3.356178 4.910657 2.958957 1.378991 1.913756 15 C 3.720472 3.691867 2.415064 2.486120 2.958653 16 C 3.618606 2.337415 3.603346 2.806554 3.189206 17 C 4.741190 1.344730 3.989544 4.124543 4.394833 18 C 5.671789 2.401739 3.558695 5.043173 5.339609 19 C 5.857953 3.584031 2.339673 4.857800 5.125718 20 C 5.130557 4.058248 1.353567 3.790961 4.065447 21 C 2.869430 4.874381 3.235883 2.400579 3.214484 22 C 1.743768 5.046611 4.660766 2.909081 3.875541 23 C 1.714926 6.075657 7.056629 4.514656 5.441669 24 C 2.543135 6.206879 6.646983 4.946502 5.920775 25 C 3.989144 7.222959 7.692600 6.401178 7.377799 26 C 4.705532 8.066376 9.026011 7.372920 8.336043 27 C 6.079395 9.152200 10.065486 8.703592 9.673170 28 C 6.767376 9.478757 9.953972 9.170877 10.148371 29 C 6.299369 8.779581 8.768676 8.418921 9.386890 30 C 4.984021 7.642122 7.559876 7.035238 8.002686 31 C 8.196882 10.735084 11.208324 10.596933 11.574289 32 H 7.352854 6.856134 5.488253 4.584326 3.633548 33 H 7.406255 7.251616 2.738685 4.923620 4.573787 34 H 3.017635 2.587185 4.483207 2.439541 2.839300 35 H 6.323625 2.660108 4.490082 6.026421 6.367092 36 H 3.733659 5.620045 3.025180 3.327069 4.060255 37 H 2.444614 6.691374 8.094064 5.282509 6.154462 38 H 4.431329 8.048515 9.365092 7.234498 8.165487 39 H 6.775211 9.892611 11.078163 9.497963 10.455023 40 H 7.123121 9.273863 8.908956 9.031077 9.981138 41 H 4.918674 7.252456 6.638704 6.581633 7.521699 42 H 5.266858 6.498084 2.223536 3.351842 3.512730 43 H 4.665749 6.966134 3.798181 2.600943 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630517 6.149527 0.000000 10 N 15.697917 14.237329 13.665233 7.611652 0.000000 11 C 1.353798 1.319026 2.091572 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602180 13 C 3.608930 2.433198 1.453662 4.892785 12.324742 14 C 4.483030 2.890097 2.442431 3.774833 11.368319 15 C 4.963401 3.794783 3.314530 3.603521 10.970591 16 C 5.585594 4.287893 4.230788 4.023317 11.126543 17 C 6.164509 5.232380 5.153846 4.838770 11.390171 18 C 6.426811 5.895029 5.519415 5.127973 11.275480 19 C 5.684587 5.397197 4.753108 5.074022 11.463476 20 C 4.800760 4.314431 3.553023 4.521175 11.461304 21 C 5.792188 4.352717 3.768341 2.409350 9.945695 22 C 7.090188 5.402080 5.044537 1.299122 8.870240 23 C 9.187168 7.247655 7.169170 2.303245 7.766046 24 C 9.309586 7.570416 7.251798 1.377661 6.860225 25 C 10.640517 8.983642 8.579293 2.458656 5.385783 26 C 11.816793 10.045163 9.752342 3.743103 4.826375 27 C 13.051637 11.345199 10.984171 4.878497 3.505834 28 C 13.232066 11.694494 11.183013 5.072195 2.591197 29 C 12.201651 10.805748 10.184609 4.220038 3.506212 30 C 10.874599 9.433760 8.845841 2.835891 4.827375 31 C 14.591000 13.099051 12.550935 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195388 33 H 2.149284 3.226969 2.128905 7.345166 14.520343 34 H 5.902525 4.280474 4.497733 4.099246 11.199861 35 H 7.457961 6.976316 6.602828 5.589635 11.058960 36 H 6.045344 4.895756 4.043624 2.567289 9.705379 37 H 10.040525 8.017697 8.055523 3.346330 7.734262 38 H 11.856881 9.961050 9.810081 4.102910 5.626888 39 H 13.959575 12.182862 11.891067 5.843220 3.488420 40 H 12.520684 11.278822 10.552388 4.848626 3.489105 41 H 10.099784 8.806461 8.111236 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954526 12.124172 43 H 4.151367 2.778091 2.083263 5.080795 12.382897 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719057 4.143497 2.696359 1.568591 0.000000 16 C 5.114052 5.056302 3.897943 2.589579 1.478079 17 C 5.829854 5.736929 4.983537 3.819728 2.449179 18 C 6.391388 5.868044 5.300525 4.368464 2.816441 19 C 5.870437 4.958944 4.503417 3.885666 2.438435 20 C 4.940319 3.920609 3.176360 2.672754 1.468488 21 C 5.499522 4.799411 2.594231 1.467143 1.580616 22 C 6.622652 6.176564 3.871229 2.616973 2.687314 23 C 8.503032 8.397543 6.064573 4.789232 4.902414 24 C 8.808487 8.382395 6.025031 4.833171 4.740221 25 C 10.210790 9.654783 7.302067 6.185063 5.971828 26 C 11.291933 10.882159 8.500286 7.339176 7.180146 27 C 12.584527 12.072434 9.698330 8.585116 8.353647 28 C 12.902374 12.175177 9.860228 8.844155 8.506457 29 C 11.976988 11.099687 8.855940 7.920912 7.521869 30 C 10.613108 9.796632 7.529130 6.552904 6.196905 31 C 14.298763 13.510454 11.216748 10.236584 9.861748 32 H 1.080594 3.137306 4.464566 4.891817 5.498693 33 H 3.151066 1.079891 2.879851 4.054634 4.431264 34 H 5.195166 5.484127 4.174892 2.766663 2.218303 35 H 7.446440 6.914768 6.345708 5.379087 3.814330 36 H 5.972235 4.901546 2.750711 2.174616 2.208853 37 H 9.268468 9.315104 7.001847 5.728341 5.882284 38 H 11.217458 11.003565 8.619554 7.404042 7.348654 39 H 13.432248 13.013727 10.622429 9.482053 9.285666 40 H 12.407174 11.373001 9.224507 8.393385 7.923639 41 H 9.941888 8.980696 6.798065 5.919338 5.502431 42 H 4.148823 2.668359 1.085107 2.174892 2.908679 43 H 3.893029 3.180727 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638889 3.743633 4.085115 3.663982 2.647631 22 C 3.118175 4.180215 4.713428 4.635742 3.879623 23 C 4.785076 5.671932 6.422354 6.699580 6.157463 24 C 4.860929 5.630430 6.082288 6.237999 5.773428 25 C 6.105676 6.701328 6.967819 7.142058 6.826885 26 C 7.152626 7.720009 8.096430 8.395749 8.116363 27 C 8.357504 8.823589 9.067547 9.361314 9.172567 28 C 8.656024 9.037440 9.059595 9.245326 9.128721 29 C 7.821175 8.191516 8.072317 8.128877 8.010026 30 C 6.520081 6.991585 6.968864 7.001907 6.781260 31 C 10.015347 10.325012 10.263852 10.451355 10.404156 32 H 5.661070 6.307491 6.994156 6.625310 5.796137 33 H 5.513202 6.101517 5.983744 4.897229 3.913708 34 H 1.081343 2.108063 3.394762 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477677 4.397852 4.405499 3.727509 2.718334 37 H 5.621224 6.457992 7.295498 7.673823 7.171086 38 H 7.187338 7.815068 8.372899 8.753563 8.424247 39 H 9.204190 9.662275 9.976916 10.338217 10.159061 40 H 8.325591 8.617986 8.322215 8.283430 8.230912 41 H 5.995395 6.456555 6.291014 6.174175 5.936737 42 H 4.305099 5.236831 5.259044 4.253080 2.952703 43 H 4.680183 5.869726 6.284266 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727132 3.023477 2.507536 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211226 4.269047 2.794587 29 C 6.478752 5.512734 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621260 5.702688 4.228240 32 H 6.330673 7.342091 9.051068 9.478480 10.911175 33 H 5.010079 6.458024 8.786664 8.608779 9.785544 34 H 2.951542 3.071593 4.320582 4.694520 6.028750 35 H 4.933417 5.378221 6.852900 6.430087 7.136610 36 H 1.084755 2.125744 4.475432 3.908265 4.940383 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228597 6.869410 5.064058 4.650090 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148383 6.474876 6.207086 7.351764 43 H 3.058581 4.074481 6.036189 6.089169 7.363591 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452478 3.717528 32 H 11.925678 13.247112 13.642951 12.775555 11.401226 33 H 11.073794 12.194136 12.174544 11.022714 9.774951 34 H 6.933333 8.210219 8.679241 7.984096 6.664253 35 H 8.200353 9.058768 8.983964 8.029094 7.051624 36 H 6.271372 7.330522 7.305567 6.206351 4.917110 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632451 9.740944 9.748240 8.641308 7.375110 43 H 8.490066 9.696212 9.919951 8.982824 7.668611 31 32 33 34 35 31 C 0.000000 32 H 15.053520 0.000000 33 H 13.461312 4.166537 0.000000 34 H 10.069394 5.609536 6.086297 0.000000 35 H 10.102537 8.014979 6.976109 4.187845 0.000000 36 H 8.619654 6.899853 4.881126 3.960581 5.188692 37 H 6.628214 9.737432 9.759310 5.031185 7.670916 38 H 4.579059 11.772567 11.295531 6.808436 8.527220 39 H 2.673689 14.051939 13.176464 8.977304 9.942898 40 H 2.673785 13.254275 11.195610 8.607747 8.223665 41 H 4.593418 10.782264 8.884604 6.286206 6.423825 42 H 11.050854 5.198769 2.576539 4.790042 6.250697 43 H 11.275566 4.796830 3.545798 4.768540 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634710 2.242910 0.000000 39 H 8.334097 4.693354 2.450718 0.000000 40 H 6.514908 6.336638 4.950989 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882836 10.717933 8.887760 43 H 3.195251 6.906438 8.553850 10.580917 9.396927 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011940 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203081 0.0637710 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4827547328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000104 -0.000060 0.000044 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3324 2704. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000921 0.000000015 -0.000000644 2 9 0.000000714 0.000001938 -0.000000446 3 9 0.000001463 -0.000000057 0.000000774 4 8 -0.000000258 0.000000007 -0.000000355 5 1 -0.000000364 0.000000093 -0.000000160 6 7 0.000000916 -0.000000071 0.000000593 7 7 -0.000000199 -0.000000236 0.000000293 8 7 0.000000515 -0.000000497 0.000000485 9 7 -0.000000261 -0.000000236 -0.000000006 10 7 -0.000000618 -0.000000629 -0.000000049 11 6 0.000000611 0.000000392 0.000000086 12 6 0.000000875 -0.000000363 0.000000264 13 6 0.000000102 -0.000000618 0.000000313 14 6 0.000000197 -0.000000271 0.000000142 15 6 0.000000304 0.000000470 0.000000310 16 6 0.000000275 0.000000833 -0.000000199 17 6 0.000000871 0.000001387 -0.000000237 18 6 0.000001331 0.000001303 0.000000241 19 6 0.000001407 0.000000649 0.000000492 20 6 0.000000956 0.000000280 0.000000157 21 6 0.000000082 -0.000000302 0.000000070 22 6 -0.000000506 -0.000000240 0.000000002 23 6 -0.000001219 0.000000081 -0.000000654 24 6 -0.000000616 -0.000000067 -0.000000267 25 6 -0.000000688 -0.000000228 -0.000000259 26 6 -0.000001227 -0.000000130 -0.000000570 27 6 -0.000001182 -0.000000388 -0.000000478 28 6 -0.000000672 -0.000000408 -0.000000142 29 6 -0.000000213 -0.000000510 0.000000007 30 6 -0.000000219 -0.000000474 0.000000012 31 6 -0.000000784 -0.000000529 0.000000041 32 1 0.000000216 0.000000367 0.000000017 33 1 0.000001239 -0.000000656 0.000000846 34 1 -0.000000091 0.000001034 -0.000000413 35 1 0.000001519 0.000001550 -0.000000015 36 1 0.000000333 -0.000000488 0.000000412 37 1 -0.000001532 0.000000164 -0.000000829 38 1 -0.000001523 0.000000011 -0.000000763 39 1 -0.000001495 -0.000000171 -0.000000633 40 1 0.000000118 -0.000000689 0.000000371 41 1 0.000000065 -0.000000540 0.000000233 42 1 0.000000625 -0.000000751 0.000000646 43 1 -0.000000149 -0.000001025 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000657 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 0.000000073 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 66 67 79 80 159 DE= -2.96D-11 DEPred=-3.75D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00158 0.00247 0.00352 0.00736 Eigenvalues --- 0.01137 0.01290 0.01546 0.01655 0.01817 Eigenvalues --- 0.01853 0.01902 0.01960 0.01996 0.02077 Eigenvalues --- 0.02120 0.02145 0.02171 0.02197 0.02210 Eigenvalues --- 0.02219 0.02229 0.02235 0.02343 0.02379 Eigenvalues --- 0.02429 0.02527 0.02571 0.02637 0.02801 Eigenvalues --- 0.02987 0.03598 0.04080 0.05284 0.05368 Eigenvalues --- 0.05644 0.05858 0.06442 0.06545 0.06896 Eigenvalues --- 0.07489 0.09011 0.09194 0.10419 0.11572 Eigenvalues --- 0.12971 0.14088 0.14930 0.15824 0.15881 Eigenvalues --- 0.15939 0.15982 0.16004 0.16012 0.16050 Eigenvalues --- 0.16470 0.17567 0.18766 0.19491 0.21232 Eigenvalues --- 0.21770 0.22271 0.22374 0.22842 0.23703 Eigenvalues --- 0.24003 0.24130 0.24367 0.24600 0.24977 Eigenvalues --- 0.25068 0.25542 0.25957 0.26813 0.27399 Eigenvalues --- 0.29143 0.29304 0.30746 0.31014 0.32532 Eigenvalues --- 0.32963 0.34154 0.34443 0.34878 0.35060 Eigenvalues --- 0.35204 0.35322 0.35402 0.35410 0.35460 Eigenvalues --- 0.35496 0.35559 0.35599 0.35680 0.35954 Eigenvalues --- 0.36041 0.36099 0.36638 0.40323 0.42397 Eigenvalues --- 0.42741 0.42889 0.45946 0.46002 0.46347 Eigenvalues --- 0.46694 0.47817 0.48070 0.48491 0.49211 Eigenvalues --- 0.49455 0.50828 0.51843 0.52740 0.52873 Eigenvalues --- 0.54735 0.56066 0.56393 0.59791 0.60317 Eigenvalues --- 0.64837 0.66679 1.33104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.06558385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.44347 0.37479 0.18174 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 -0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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2.12660 0.00000 -0.00000 0.00000 -0.00000 2.12660 A41 2.05312 -0.00000 -0.00000 0.00000 -0.00000 2.05312 A42 2.11294 0.00000 -0.00000 0.00000 -0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 0.00000 2.10979 A44 2.18936 0.00000 -0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 0.00000 -0.00000 2.02613 A46 2.14608 0.00000 0.00000 0.00000 0.00001 2.14609 A47 1.92955 -0.00000 -0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 -0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 -0.00000 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D55 -2.52421 -0.00000 -0.00001 -0.00000 -0.00001 -2.52422 D56 0.48890 0.00000 -0.00001 0.00000 -0.00001 0.48890 D57 1.18740 -0.00000 -0.00002 -0.00000 -0.00002 1.18738 D58 -2.08267 -0.00000 -0.00001 -0.00000 -0.00001 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00001 0.00000 -0.00000 -2.56736 D61 2.31307 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00001 0.00000 -0.00001 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00001 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00001 -0.00000 0.00001 2.69838 D73 2.76923 0.00000 0.00001 0.00000 0.00001 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08935 -0.00000 -0.00003 -0.00000 -0.00003 -0.08938 D76 3.02501 -0.00000 -0.00003 0.00000 -0.00003 3.02497 D77 1.25004 0.00000 -0.00003 0.00000 -0.00003 1.25001 D78 -1.91879 -0.00000 -0.00003 0.00000 -0.00003 -1.91882 D79 -2.68618 0.00000 -0.00003 0.00000 -0.00003 -2.68620 D80 0.42818 -0.00000 -0.00003 0.00000 -0.00003 0.42815 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13558 0.00000 0.00001 -0.00000 0.00001 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D85 3.13878 0.00000 0.00002 -0.00000 0.00001 3.13880 D86 -0.00282 0.00000 0.00001 0.00000 0.00001 -0.00281 D87 -0.00366 0.00000 0.00001 0.00000 0.00001 -0.00365 D88 3.13792 -0.00000 0.00001 0.00000 0.00001 3.13793 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000037 0.000004 NO Predicted change in Energy=-3.275528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736409 5.274827 7.320920 2 9 0 -1.123062 7.876777 3.772127 3 9 0 3.835496 9.718895 3.966026 4 8 0 3.139522 5.676844 4.877747 5 1 0 3.375763 5.429608 3.957694 6 7 0 5.315243 7.409277 0.968784 7 7 0 4.492615 6.003544 2.517639 8 7 0 4.995972 7.113681 3.109380 9 7 0 2.017747 7.547261 8.472104 10 7 0 -0.450964 9.375552 15.436303 11 6 0 4.704417 6.230977 1.235748 12 6 0 5.476652 7.937752 2.169071 13 6 0 4.934626 7.259130 4.554445 14 6 0 3.531358 6.986398 5.059809 15 6 0 2.381319 8.044123 4.921555 16 6 0 1.045418 7.519560 4.568114 17 6 0 0.091967 8.346678 4.105588 18 6 0 0.284451 9.777057 4.191878 19 6 0 1.559814 10.217614 4.181933 20 6 0 2.589987 9.395358 4.385757 21 6 0 3.041203 7.614140 6.291960 22 6 0 2.292261 6.927067 7.364079 23 6 0 1.092808 5.481143 8.897050 24 6 0 1.334500 6.743300 9.357976 25 6 0 0.942935 7.293601 10.668789 26 6 0 0.244930 6.523203 11.605671 27 6 0 -0.115688 7.053198 12.831473 28 6 0 0.219785 8.374866 13.142175 29 6 0 0.916732 9.154806 12.215402 30 6 0 1.272216 8.614017 10.991726 31 6 0 -0.151430 8.928561 14.411421 32 1 0 4.408215 5.522837 0.475166 33 1 0 5.924542 8.892997 2.399431 34 1 0 0.838234 6.466225 4.697964 35 1 0 -0.579196 10.397453 4.425247 36 1 0 3.648577 8.419274 6.691397 37 1 0 0.584123 4.666010 9.389185 38 1 0 -0.023070 5.497351 11.381881 39 1 0 -0.656213 6.448275 13.550036 40 1 0 1.176561 10.179063 12.456474 41 1 0 1.812026 9.211786 10.268460 42 1 0 5.280236 8.255168 4.811194 43 1 0 5.595962 6.520742 5.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950733 5.293231 0.000000 4 O 2.845952 4.922573 4.201642 0.000000 5 H 3.744694 5.124695 4.313863 0.981547 0.000000 6 N 7.596944 7.037688 4.062935 4.797403 4.076058 7 N 5.585626 6.051329 4.041468 2.740019 1.910633 8 N 5.634111 6.201946 2.977866 2.939052 2.486125 9 N 2.562875 5.662425 5.322119 4.204313 5.168033 10 N 9.352004 11.779264 12.249853 11.749687 12.726854 11 C 6.837589 6.565165 4.513869 4.002514 3.133130 12 C 6.900880 6.791888 3.015777 4.232116 3.728765 13 C 4.671128 6.139145 2.757675 2.414653 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958655 16 C 3.618595 2.337415 3.603349 2.806554 3.189204 17 C 4.741183 1.344730 3.989546 4.124541 4.394825 18 C 5.671786 2.401738 3.558696 5.043172 5.339603 19 C 5.857949 3.584031 2.339673 4.857800 5.125715 20 C 5.130550 4.058246 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660756 2.909082 3.875542 23 C 1.714927 6.075687 7.056620 4.514658 5.441671 24 C 2.543135 6.206939 6.646975 4.946502 5.920776 25 C 3.989145 7.223046 7.692594 6.401177 7.377800 26 C 4.705533 8.066473 9.026007 7.372920 8.336044 27 C 6.079396 9.152313 10.065483 8.703591 9.673171 28 C 6.767377 9.478878 9.953969 9.170876 10.148372 29 C 6.299370 8.779693 8.768671 8.418919 9.386889 30 C 4.984022 7.642217 7.559869 7.035236 8.002686 31 C 8.196884 10.735217 11.208322 10.596932 11.574290 32 H 7.352850 6.856093 5.488261 4.584323 3.633544 33 H 7.406259 7.251601 2.738693 4.923619 4.573786 34 H 3.017622 2.587183 4.483211 2.439543 2.839301 35 H 6.323625 2.660105 4.490082 6.026422 6.367087 36 H 3.733662 5.620051 3.025161 3.327069 4.060255 37 H 2.444614 6.691401 8.094055 5.282511 6.154465 38 H 4.431330 8.048603 9.365089 7.234499 8.165490 39 H 6.775212 9.892728 11.078161 9.497963 10.455025 40 H 7.123122 9.273978 8.908951 9.031074 9.981136 41 H 4.918674 7.252540 6.638695 6.581630 7.521697 42 H 5.266865 6.498082 2.223528 3.351841 3.512730 43 H 4.665760 6.966126 3.798175 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630512 6.149522 0.000000 10 N 15.697913 14.237321 13.665219 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431205 12 C 1.321373 2.197951 1.339525 7.200329 14.602170 13 C 3.608930 2.433197 1.453661 4.892776 12.324718 14 C 4.483029 2.890094 2.442430 3.774831 11.368315 15 C 4.963399 3.794779 3.314530 3.603534 10.970618 16 C 5.585583 4.287880 4.230782 4.023348 11.126608 17 C 6.164484 5.232357 5.153832 4.838819 11.390280 18 C 6.426785 5.895008 5.519402 5.128025 11.275600 19 C 5.684569 5.397183 4.753099 5.074057 11.463557 20 C 4.800754 4.314425 3.553020 4.521189 11.461342 21 C 5.792186 4.352713 3.768341 2.409349 9.945694 22 C 7.090186 5.402077 5.044536 1.299122 8.870241 23 C 9.187168 7.247653 7.169170 2.303245 7.766047 24 C 9.309585 7.570412 7.251793 1.377660 6.860226 25 C 10.640514 8.983637 8.579286 2.458656 5.385784 26 C 11.816791 10.045158 9.752334 3.743102 4.826376 27 C 13.051635 11.345193 10.984162 4.878497 3.505835 28 C 13.232063 11.694486 11.183001 5.072195 2.591197 29 C 12.201646 10.805739 10.184597 4.220037 3.506213 30 C 10.874595 9.433752 8.845831 2.835891 4.827376 31 C 14.590997 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588576 16.195390 33 H 2.149283 3.226969 2.128905 7.345163 14.520330 34 H 5.902519 4.280466 4.497731 4.099271 11.199917 35 H 7.457931 6.976294 6.602815 5.589701 11.059118 36 H 6.045342 4.895754 4.043623 2.567281 9.705364 37 H 10.040525 8.017696 8.055523 3.346329 7.734263 38 H 11.856881 9.961046 9.810075 4.102910 5.626888 39 H 13.959574 12.182857 11.891058 5.843220 3.488421 40 H 12.520679 11.278812 10.552375 4.848626 3.489104 41 H 10.099779 8.806452 8.111225 2.457612 5.643983 42 H 3.934574 3.309162 2.068808 4.954516 12.124144 43 H 4.151367 2.778090 2.083262 5.080780 12.382854 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611870 1.516224 0.000000 15 C 4.719052 4.143497 2.696361 1.568594 0.000000 16 C 5.114038 5.056296 3.897941 2.589579 1.478079 17 C 5.829826 5.736912 4.983531 3.819727 2.449178 18 C 6.391360 5.868027 5.300522 4.368464 2.816441 19 C 5.870418 4.958932 4.503416 3.885667 2.438437 20 C 4.940311 3.920605 3.176359 2.672753 1.468488 21 C 5.499518 4.799411 2.594232 1.467143 1.580615 22 C 6.622649 6.176564 3.871228 2.616973 2.687317 23 C 8.503030 8.397543 6.064571 4.789232 4.902417 24 C 8.808485 8.382392 6.025022 4.833169 4.740232 25 C 10.210788 9.654777 7.302054 6.185060 5.971845 26 C 11.291932 10.882154 8.500272 7.339174 7.180165 27 C 12.584526 12.072428 9.698313 8.585113 8.353669 28 C 12.902372 12.175169 9.860208 8.844151 8.506481 29 C 11.976984 11.099678 8.855920 7.920908 7.521891 30 C 10.613104 9.796624 7.529113 6.552901 6.196924 31 C 14.298761 13.510445 11.216726 10.236580 9.861775 32 H 1.080594 3.137306 4.464565 4.891813 5.498687 33 H 3.151065 1.079891 2.879851 4.054634 4.431267 34 H 5.195157 5.484124 4.174892 2.766664 2.218302 35 H 7.446408 6.914749 6.345707 5.379091 3.814332 36 H 5.972232 4.901546 2.750713 2.174616 2.208851 37 H 9.268467 9.315105 7.001846 5.728341 5.882285 38 H 11.217458 11.003562 8.619542 7.404041 7.348670 39 H 13.432247 13.013721 10.622411 9.482051 9.285689 40 H 12.407169 11.372991 9.224485 8.393380 7.923662 41 H 9.941883 8.980687 6.798048 5.919333 5.502447 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349347 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713449 4.635756 3.879627 23 C 4.785089 5.671956 6.422379 6.699595 6.157466 24 C 4.860959 5.630479 6.082339 6.238032 5.773441 25 C 6.105718 6.701398 6.967893 7.142107 6.826906 26 C 7.152672 7.720085 8.096509 8.395801 8.116386 27 C 8.357557 8.823677 9.067641 9.361376 9.172595 28 C 8.656081 9.037535 9.059699 9.245395 9.128752 29 C 7.821228 8.191606 8.072417 8.128945 8.010056 30 C 6.520127 6.991663 6.968951 7.001965 6.781286 31 C 10.015409 10.325116 10.263966 10.451432 10.404191 32 H 5.661053 6.307458 6.994123 6.625288 5.796127 33 H 5.513199 6.101506 5.983732 4.897221 3.913709 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718331 37 H 5.621233 6.458013 7.295519 7.673835 7.171088 38 H 7.187379 7.815136 8.372968 8.753608 8.424267 39 H 9.204245 9.662366 9.977012 10.338280 10.159090 40 H 8.325646 8.618079 8.322320 8.283501 8.230944 41 H 5.995437 6.456625 6.291094 6.174230 5.936760 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342087 9.051065 9.478479 10.911174 33 H 5.010080 6.458025 8.786664 8.608777 9.785539 34 H 2.951543 3.071602 4.320592 4.694546 6.028786 35 H 4.933431 5.378250 6.852935 6.430154 7.136708 36 H 1.084755 2.125742 4.475430 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148382 6.474874 6.207076 7.351749 43 H 3.058583 4.074479 6.036185 6.089154 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247113 13.642951 12.775554 11.401224 33 H 11.073788 12.194127 12.174534 11.022704 9.774942 34 H 6.933374 8.210266 8.679291 7.984141 6.664292 35 H 8.200456 9.058891 8.984100 8.029227 7.051738 36 H 6.271363 7.330511 7.305554 6.206337 4.917097 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632434 9.740924 9.748217 8.641285 7.375091 43 H 8.490039 9.696179 9.919914 8.982789 7.668582 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069447 5.609524 6.086297 0.000000 35 H 10.102687 8.014941 6.976097 4.187844 0.000000 36 H 8.619640 6.899849 4.881127 3.960581 5.188708 37 H 6.628215 9.737431 9.759311 5.031192 7.670947 38 H 4.579060 11.772568 11.295527 6.808473 8.527311 39 H 2.673688 14.051942 13.176456 8.977353 9.943023 40 H 2.673786 13.254273 11.195598 8.607793 8.223806 41 H 4.593419 10.782260 8.884595 6.286239 6.423931 42 H 11.050828 5.198768 2.576540 4.790044 6.250703 43 H 11.275526 4.796829 3.545799 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334086 4.693355 2.450719 0.000000 40 H 6.514893 6.336638 4.950988 4.298106 0.000000 41 H 4.098338 4.790088 4.290025 4.949539 2.475246 42 H 2.494876 7.476197 8.882823 10.717912 8.887734 43 H 3.195255 6.906437 8.553827 10.580883 9.396891 41 42 43 41 H 0.000000 42 H 6.536463 0.000000 43 H 7.011913 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815744069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000038 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000111 -0.000000403 2 9 0.000000736 0.000001931 -0.000000421 3 9 0.000001150 -0.000000153 0.000000639 4 8 -0.000000525 0.000000032 -0.000000119 5 1 -0.000000421 0.000000160 -0.000000208 6 7 0.000000903 -0.000000071 0.000000314 7 7 0.000000326 0.000000227 -0.000000059 8 7 0.000000383 -0.000000331 0.000000148 9 7 -0.000000322 -0.000000228 -0.000000013 10 7 -0.000000712 -0.000000670 -0.000000164 11 6 0.000000125 -0.000000257 0.000000148 12 6 0.000000902 -0.000000366 0.000001149 13 6 0.000000336 -0.000000628 0.000000345 14 6 0.000000038 -0.000000195 0.000000125 15 6 0.000000727 0.000000239 -0.000000013 16 6 0.000000332 0.000000915 -0.000000264 17 6 0.000000375 0.000001483 -0.000000233 18 6 0.000001274 0.000001090 0.000000110 19 6 0.000001513 0.000000896 0.000000381 20 6 0.000001318 0.000000424 0.000000533 21 6 0.000000253 -0.000000236 0.000000158 22 6 -0.000000313 -0.000000056 -0.000000206 23 6 -0.000001137 0.000000040 -0.000000516 24 6 -0.000000786 -0.000000279 -0.000000373 25 6 -0.000000753 -0.000000288 -0.000000239 26 6 -0.000001164 -0.000000172 -0.000000496 27 6 -0.000001182 -0.000000286 -0.000000526 28 6 -0.000000690 -0.000000505 -0.000000270 29 6 -0.000000207 -0.000000513 0.000000068 30 6 -0.000000256 -0.000000407 0.000000108 31 6 -0.000000665 -0.000000446 0.000000036 32 1 0.000000235 0.000000371 -0.000000101 33 1 0.000001256 -0.000000583 0.000000838 34 1 -0.000000084 0.000000802 -0.000000420 35 1 0.000001507 0.000001565 0.000000174 36 1 0.000000412 -0.000000566 0.000000401 37 1 -0.000001533 0.000000143 -0.000000829 38 1 -0.000001547 -0.000000026 -0.000000747 39 1 -0.000001537 -0.000000199 -0.000000686 40 1 0.000000123 -0.000000677 0.000000338 41 1 0.000000111 -0.000000495 0.000000288 42 1 0.000000596 -0.000000860 0.000000644 43 1 -0.000000116 -0.000000936 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000077 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 66 67 79 80 160 DE= -3.32D-11 DEPred=-3.28D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00040 0.00150 0.00245 0.00379 0.00678 Eigenvalues --- 0.01157 0.01181 0.01542 0.01648 0.01695 Eigenvalues --- 0.01854 0.01879 0.01958 0.01973 0.02077 Eigenvalues --- 0.02119 0.02139 0.02170 0.02191 0.02206 Eigenvalues --- 0.02220 0.02234 0.02235 0.02352 0.02379 Eigenvalues --- 0.02428 0.02507 0.02560 0.02621 0.02672 Eigenvalues --- 0.03060 0.03603 0.04067 0.05301 0.05351 Eigenvalues --- 0.05656 0.05840 0.06470 0.06552 0.07041 Eigenvalues --- 0.07480 0.08844 0.09209 0.10335 0.11885 Eigenvalues --- 0.13018 0.14003 0.15131 0.15846 0.15895 Eigenvalues --- 0.15940 0.15976 0.16003 0.16014 0.16081 Eigenvalues --- 0.16474 0.17627 0.19471 0.19645 0.21219 Eigenvalues --- 0.21957 0.22268 0.22572 0.22892 0.23908 Eigenvalues --- 0.24034 0.24263 0.24394 0.24661 0.24982 Eigenvalues --- 0.25110 0.25639 0.26067 0.26913 0.27506 Eigenvalues --- 0.29224 0.29413 0.30790 0.31198 0.32574 Eigenvalues --- 0.33033 0.34041 0.34462 0.34981 0.35059 Eigenvalues --- 0.35234 0.35354 0.35411 0.35445 0.35473 Eigenvalues --- 0.35523 0.35560 0.35634 0.35709 0.36013 Eigenvalues --- 0.36045 0.36114 0.36718 0.40339 0.42534 Eigenvalues --- 0.42741 0.43427 0.45925 0.45997 0.46552 Eigenvalues --- 0.46680 0.47890 0.48067 0.48659 0.49293 Eigenvalues --- 0.49631 0.50806 0.51839 0.52419 0.52957 Eigenvalues --- 0.54847 0.56110 0.56391 0.59938 0.60482 Eigenvalues --- 0.64843 0.67018 1.33484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.15100378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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-2.52422 0.00000 0.00001 0.00000 0.00001 -2.52421 D56 0.48890 -0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00001 0.00000 0.00001 1.18739 D58 -2.08269 0.00000 0.00001 0.00000 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00002 0.00001 0.00002 -0.08936 D76 3.02497 0.00000 0.00002 0.00001 0.00002 3.02500 D77 1.25001 0.00000 0.00001 0.00001 0.00002 1.25003 D78 -1.91882 0.00000 0.00001 0.00000 0.00002 -1.91880 D79 -2.68620 0.00000 0.00001 0.00000 0.00002 -2.68619 D80 0.42815 0.00000 0.00001 0.00000 0.00002 0.42817 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D85 3.13880 -0.00000 -0.00001 0.00003 0.00003 3.13882 D86 -0.00281 -0.00000 -0.00001 0.00003 0.00003 -0.00278 D87 -0.00365 -0.00000 -0.00001 0.00004 0.00003 -0.00362 D88 3.13793 0.00000 -0.00001 0.00004 0.00003 3.13797 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.573735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736440 5.274814 7.320928 2 9 0 -1.123067 7.876813 3.772190 3 9 0 3.835509 9.718887 3.966016 4 8 0 3.139519 5.676839 4.877739 5 1 0 3.375749 5.429607 3.957682 6 7 0 5.315228 7.409274 0.968768 7 7 0 4.492597 6.003542 2.517621 8 7 0 4.995966 7.113672 3.109364 9 7 0 2.017762 7.547254 8.472104 10 7 0 -0.451026 9.375571 15.436269 11 6 0 4.704393 6.230978 1.235730 12 6 0 5.476649 7.937742 2.169056 13 6 0 4.934632 7.259115 4.554431 14 6 0 3.531366 6.986390 5.059804 15 6 0 2.381334 8.044122 4.921564 16 6 0 1.045424 7.519572 4.568138 17 6 0 0.091971 8.346701 4.105635 18 6 0 0.284468 9.777078 4.191936 19 6 0 1.559834 10.217624 4.181972 20 6 0 2.590005 9.395359 4.385772 21 6 0 3.041227 7.614128 6.291963 22 6 0 2.292283 6.927056 7.364082 23 6 0 1.092832 5.481132 8.897054 24 6 0 1.334516 6.743292 9.357976 25 6 0 0.942938 7.293598 10.668784 26 6 0 0.244960 6.523191 11.605678 27 6 0 -0.115674 7.053191 12.831472 28 6 0 0.219756 8.374874 13.142156 29 6 0 0.916679 9.154823 12.215372 30 6 0 1.272178 8.614029 10.991702 31 6 0 -0.151476 8.928576 14.411393 32 1 0 4.408181 5.522844 0.475147 33 1 0 5.924548 8.892983 2.399417 34 1 0 0.838235 6.466236 4.697982 35 1 0 -0.579169 10.397479 4.425328 36 1 0 3.648609 8.419256 6.691399 37 1 0 0.584147 4.666000 9.389189 38 1 0 -0.023005 5.497326 11.381904 39 1 0 -0.656178 6.448260 13.550045 40 1 0 1.176474 10.179091 12.456429 41 1 0 1.811968 9.211805 10.268428 42 1 0 5.280249 8.255150 4.811181 43 1 0 5.595967 6.520722 5.014198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247925 0.000000 3 F 5.950740 5.293229 0.000000 4 O 2.845949 4.922577 4.201641 0.000000 5 H 3.744692 5.124703 4.313858 0.981546 0.000000 6 N 7.596945 7.037714 4.062927 4.797405 4.076061 7 N 5.585624 6.051344 4.041460 2.740020 1.910635 8 N 5.634108 6.201958 2.977861 2.939053 2.486126 9 N 2.562875 5.662385 5.322126 4.204313 5.168033 10 N 9.352004 11.779162 12.249855 11.749689 12.726854 11 C 6.837590 6.565188 4.513860 4.002516 3.133132 12 C 6.900879 6.791907 3.015772 4.232118 3.728767 13 C 4.671123 6.139150 2.757677 2.414654 2.476555 14 C 3.356178 4.910657 2.958955 1.378990 1.913756 15 C 3.720470 3.691867 2.415064 2.486120 2.958652 16 C 3.618603 2.337415 3.603347 2.806555 3.189204 17 C 4.741189 1.344730 3.989544 4.124543 4.394830 18 C 5.671789 2.401739 3.558695 5.043174 5.339607 19 C 5.857951 3.584031 2.339673 4.857800 5.125716 20 C 5.130556 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874382 3.235880 2.400579 3.214484 22 C 1.743768 5.046617 4.660763 2.909081 3.875541 23 C 1.714927 6.075667 7.056626 4.514657 5.441669 24 C 2.543135 6.206898 6.646981 4.946502 5.920775 25 C 3.989144 7.222986 7.692599 6.401178 7.377799 26 C 4.705533 8.066432 9.026015 7.372919 8.336042 27 C 6.079395 9.152256 10.065490 8.703591 9.673170 28 C 6.767377 9.478792 9.953972 9.170877 10.148371 29 C 6.299370 8.779589 8.768672 8.418922 9.386890 30 C 4.984022 7.642123 7.559870 7.035239 8.002686 31 C 8.196883 10.735121 11.208325 10.596933 11.574289 32 H 7.352852 6.856119 5.488251 4.584325 3.633547 33 H 7.406258 7.251619 2.738692 4.923621 4.573788 34 H 3.017632 2.587184 4.483208 2.439543 2.839300 35 H 6.323625 2.660107 4.490082 6.026422 6.367090 36 H 3.733660 5.620046 3.025175 3.327069 4.060254 37 H 2.444614 6.691381 8.094061 5.282509 6.154462 38 H 4.431329 8.048592 9.365100 7.234496 8.165487 39 H 6.775211 9.892684 11.078170 9.497962 10.455023 40 H 7.123122 9.273854 8.908948 9.031077 9.981138 41 H 4.918675 7.252430 6.638693 6.581634 7.521699 42 H 5.266860 6.498084 2.223534 3.351841 3.512730 43 H 4.665752 6.966131 3.798178 2.600941 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630514 6.149526 0.000000 10 N 15.697917 14.237326 13.665229 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200332 14.602178 13 C 3.608930 2.433198 1.453661 4.892782 12.324735 14 C 4.483031 2.890094 2.442431 3.774832 11.368318 15 C 4.963402 3.794778 3.314529 3.603525 10.970599 16 C 5.585593 4.287885 4.230786 4.023327 11.126562 17 C 6.164505 5.232369 5.153842 4.838785 11.390201 18 C 6.426807 5.895019 5.519411 5.127988 11.275513 19 C 5.684584 5.397189 4.753105 5.074032 11.463499 20 C 4.800759 4.314425 3.553021 4.521180 11.461316 21 C 5.792189 4.352714 3.768341 2.409350 9.945695 22 C 7.090189 5.402078 5.044537 1.299122 8.870241 23 C 9.187170 7.247653 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251796 1.377661 6.860226 25 C 10.640517 8.983639 8.579291 2.458656 5.385783 26 C 11.816794 10.045159 9.752337 3.743103 4.826375 27 C 13.051637 11.345195 10.984166 4.878498 3.505835 28 C 13.232066 11.694490 11.183010 5.072195 2.591197 29 C 12.201650 10.805745 10.184608 4.220038 3.506212 30 C 10.874598 9.433758 8.845841 2.835891 4.827376 31 C 14.591001 13.099047 12.550932 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195388 33 H 2.149284 3.226969 2.128905 7.345168 14.520342 34 H 5.902527 4.280469 4.497733 4.099254 11.199877 35 H 7.457955 6.976306 6.602824 5.589654 11.059003 36 H 6.045344 4.895755 4.043624 2.567287 9.705375 37 H 10.040527 8.017696 8.055523 3.346329 7.734263 38 H 11.856883 9.961045 9.810074 4.102910 5.626888 39 H 13.959576 12.182857 11.891060 5.843220 3.488421 40 H 12.520684 11.278820 10.552389 4.848626 3.489105 41 H 10.099783 8.806459 8.111239 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954523 12.124164 43 H 4.151366 2.778092 2.083262 5.080791 12.382886 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696359 1.568592 0.000000 16 C 5.114046 5.056304 3.897943 2.589580 1.478079 17 C 5.829844 5.736928 4.983535 3.819728 2.449179 18 C 6.391378 5.868043 5.300524 4.368464 2.816441 19 C 5.870429 4.958944 4.503416 3.885666 2.438435 20 C 4.940314 3.920610 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871229 2.616973 2.687315 23 C 8.503031 8.397544 6.064572 4.789232 4.902415 24 C 8.808486 8.382395 6.025028 4.833170 4.740225 25 C 10.210789 9.654782 7.302063 6.185062 5.971834 26 C 11.291933 10.882157 8.500276 7.339175 7.180160 27 C 12.584527 12.072432 9.698320 8.585115 8.353660 28 C 12.902373 12.175176 9.860222 8.844154 8.506464 29 C 11.976986 11.099688 8.855940 7.920912 7.521868 30 C 10.613106 9.796633 7.529132 6.552904 6.196902 31 C 14.298762 13.510453 11.216742 10.236583 9.861756 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195163 5.484129 4.174893 2.766664 2.218303 35 H 7.446429 6.914767 6.345707 5.379088 3.814331 36 H 5.972233 4.901548 2.750712 2.174616 2.208852 37 H 9.268468 9.315106 7.001847 5.728341 5.882284 38 H 11.217459 11.003562 8.619539 7.404040 7.348674 39 H 13.432248 13.013724 10.622415 9.482051 9.285684 40 H 12.407171 11.373002 9.224510 8.393385 7.923633 41 H 9.941886 8.980698 6.798073 5.919339 5.502419 42 H 4.148823 2.668359 1.085107 2.174892 2.908681 43 H 3.893029 3.180725 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333756 0.000000 21 C 2.638890 3.743635 4.085117 3.663983 2.647630 22 C 3.118178 4.180220 4.713433 4.635746 3.879625 23 C 4.785081 5.671940 6.422362 6.699585 6.157464 24 C 4.860940 5.630446 6.082304 6.238009 5.773433 25 C 6.105690 6.701350 6.967841 7.142073 6.826893 26 C 7.152656 7.720054 8.096475 8.395781 8.116380 27 C 8.357533 8.823634 9.067594 9.361347 9.172585 28 C 8.656041 9.037467 9.059624 9.245346 9.128731 29 C 7.821177 8.191522 8.072324 8.128880 8.010026 30 C 6.520079 6.991586 6.968865 7.001906 6.781258 31 C 10.015365 10.325042 10.263884 10.451377 10.404167 32 H 5.661062 6.307479 6.994143 6.625300 5.796130 33 H 5.513207 6.101521 5.983748 4.897234 3.913714 34 H 1.081343 2.108063 3.394762 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477678 4.397853 4.405501 3.727510 2.718333 37 H 5.621226 6.457998 7.295503 7.673826 7.171087 38 H 7.187379 7.815129 8.372960 8.753605 8.424271 39 H 9.204228 9.662333 9.976976 10.338259 10.159084 40 H 8.325584 8.617978 8.322207 8.283422 8.230906 41 H 5.995378 6.456532 6.290989 6.174154 5.936723 42 H 4.305100 5.236831 5.259044 4.253080 2.952703 43 H 4.680183 5.869724 6.284265 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342089 9.051067 9.478479 10.911174 33 H 5.010082 6.458027 8.786666 8.608781 9.785545 34 H 2.951542 3.071596 4.320586 4.694529 6.028762 35 H 4.933420 5.378229 6.852911 6.430108 7.136640 36 H 1.084755 2.125743 4.475431 3.908263 4.940380 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148383 6.474875 6.207082 7.351759 43 H 3.058581 4.074481 6.036187 6.089164 7.363583 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247113 13.642950 12.775552 11.401222 33 H 11.073792 12.194133 12.174543 11.022716 9.774954 34 H 6.933360 8.210245 8.679256 7.984097 6.664250 35 H 8.200410 9.058827 8.984002 8.029105 7.051628 36 H 6.271366 7.330516 7.305564 6.206350 4.917110 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632439 9.740932 9.748233 8.641308 7.375111 43 H 8.490047 9.696192 9.919940 8.982825 7.668614 31 32 33 34 35 31 C 0.000000 32 H 15.053519 0.000000 33 H 13.461311 4.166536 0.000000 34 H 10.069409 5.609531 6.086302 0.000000 35 H 10.102579 8.014965 6.976114 4.187845 0.000000 36 H 8.619650 6.899851 4.881129 3.960581 5.188695 37 H 6.628214 9.737431 9.759313 5.031187 7.670924 38 H 4.579060 11.772570 11.295527 6.808475 8.527295 39 H 2.673689 14.051942 13.176461 8.977339 9.942973 40 H 2.673785 13.254270 11.195613 8.607740 8.223658 41 H 4.593419 10.782259 8.884610 6.286189 6.423798 42 H 11.050847 5.198768 2.576539 4.790043 6.250699 43 H 11.275555 4.796830 3.545796 4.768540 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634701 2.242910 0.000000 39 H 8.334089 4.693354 2.450718 0.000000 40 H 6.514909 6.336638 4.950988 4.298106 0.000000 41 H 4.098356 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476198 8.882820 10.717917 8.887763 43 H 3.195253 6.906438 8.553822 10.580891 9.396935 41 42 43 41 H 0.000000 42 H 6.536490 0.000000 43 H 7.011955 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203076 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4824301396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000000 0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000125 -0.000000566 2 9 0.000000508 0.000001875 -0.000000533 3 9 0.000001491 0.000000003 0.000000635 4 8 -0.000000426 -0.000000000 -0.000000215 5 1 -0.000000351 0.000000084 -0.000000253 6 7 0.000000897 -0.000000097 0.000000596 7 7 0.000000018 -0.000000190 0.000000038 8 7 0.000000447 -0.000000343 0.000000464 9 7 -0.000000237 -0.000000290 -0.000000073 10 7 -0.000000624 -0.000000678 -0.000000102 11 6 0.000000419 0.000000165 0.000000102 12 6 0.000000919 -0.000000322 0.000000404 13 6 0.000000268 -0.000000617 0.000000406 14 6 0.000000072 -0.000000191 0.000000129 15 6 0.000000249 0.000000210 0.000000132 16 6 0.000000398 0.000000892 -0.000000149 17 6 0.000001002 0.000001292 -0.000000093 18 6 0.000001259 0.000001280 0.000000080 19 6 0.000001437 0.000000894 0.000000361 20 6 0.000001001 0.000000201 0.000000545 21 6 0.000000083 -0.000000181 0.000000129 22 6 -0.000000351 -0.000000155 -0.000000076 23 6 -0.000001155 0.000000012 -0.000000596 24 6 -0.000000721 -0.000000063 -0.000000270 25 6 -0.000000746 -0.000000242 -0.000000241 26 6 -0.000001165 -0.000000133 -0.000000559 27 6 -0.000001186 -0.000000342 -0.000000498 28 6 -0.000000682 -0.000000473 -0.000000170 29 6 -0.000000181 -0.000000507 0.000000049 30 6 -0.000000264 -0.000000491 0.000000028 31 6 -0.000000743 -0.000000456 0.000000013 32 1 0.000000227 0.000000361 -0.000000027 33 1 0.000001237 -0.000000621 0.000000873 34 1 -0.000000073 0.000001059 -0.000000437 35 1 0.000001502 0.000001565 0.000000078 36 1 0.000000368 -0.000000540 0.000000408 37 1 -0.000001558 0.000000124 -0.000000809 38 1 -0.000001564 0.000000001 -0.000000765 39 1 -0.000001528 -0.000000174 -0.000000663 40 1 0.000000140 -0.000000691 0.000000370 41 1 0.000000099 -0.000000523 0.000000267 42 1 0.000000607 -0.000000816 0.000000639 43 1 -0.000000113 -0.000001005 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000654 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 0.000000047 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 79 80 161 DE= 1.73D-11 DEPred=-2.57D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00044 0.00196 0.00253 0.00361 0.00729 Eigenvalues --- 0.01121 0.01234 0.01545 0.01662 0.01754 Eigenvalues --- 0.01854 0.01889 0.01958 0.01968 0.02077 Eigenvalues --- 0.02120 0.02139 0.02171 0.02195 0.02208 Eigenvalues --- 0.02220 0.02232 0.02235 0.02343 0.02372 Eigenvalues --- 0.02429 0.02520 0.02560 0.02621 0.02693 Eigenvalues --- 0.02938 0.03588 0.04081 0.05272 0.05351 Eigenvalues --- 0.05655 0.05842 0.06459 0.06549 0.06978 Eigenvalues --- 0.07487 0.08964 0.09186 0.10357 0.11716 Eigenvalues --- 0.12969 0.13992 0.14978 0.15839 0.15884 Eigenvalues --- 0.15938 0.15976 0.16004 0.16013 0.16070 Eigenvalues --- 0.16471 0.17541 0.19240 0.19507 0.21228 Eigenvalues --- 0.21869 0.22289 0.22430 0.22879 0.23814 Eigenvalues --- 0.24016 0.24135 0.24356 0.24581 0.24981 Eigenvalues --- 0.25086 0.25539 0.26022 0.26832 0.27417 Eigenvalues --- 0.29086 0.29355 0.30745 0.31011 0.32553 Eigenvalues --- 0.33003 0.34113 0.34441 0.34933 0.35060 Eigenvalues --- 0.35218 0.35302 0.35396 0.35427 0.35459 Eigenvalues --- 0.35498 0.35561 0.35615 0.35680 0.35949 Eigenvalues --- 0.36041 0.36091 0.36626 0.40243 0.42462 Eigenvalues --- 0.42733 0.42890 0.45948 0.46026 0.46543 Eigenvalues --- 0.46687 0.47904 0.48115 0.48564 0.49155 Eigenvalues --- 0.49450 0.50816 0.51833 0.52574 0.52942 Eigenvalues --- 0.54838 0.56098 0.56393 0.59835 0.60272 Eigenvalues --- 0.64821 0.66591 1.31118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.08828553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30611 0.69389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00001 3.04042 D55 -2.52421 0.00000 -0.00001 0.00001 0.00001 -2.52421 D56 0.48890 -0.00000 -0.00000 0.00001 0.00000 0.48891 D57 1.18739 -0.00000 -0.00001 0.00002 0.00001 1.18740 D58 -2.08268 -0.00000 -0.00001 0.00002 0.00001 -2.08267 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21594 D60 -2.56736 -0.00000 -0.00000 0.00001 0.00000 -2.56736 D61 2.31307 -0.00000 0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00001 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08936 -0.00000 -0.00002 0.00003 0.00002 -0.08934 D76 3.02500 -0.00000 -0.00002 0.00004 0.00002 3.02502 D77 1.25003 -0.00000 -0.00001 0.00003 0.00002 1.25005 D78 -1.91880 -0.00000 -0.00001 0.00003 0.00002 -1.91878 D79 -2.68619 -0.00000 -0.00001 0.00003 0.00002 -2.68617 D80 0.42817 -0.00000 -0.00001 0.00003 0.00002 0.42819 D81 0.00521 0.00000 0.00000 -0.00001 -0.00000 0.00520 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13970 -0.00000 -0.00000 -0.00001 -0.00001 3.13969 D84 -0.00109 0.00000 -0.00000 -0.00001 -0.00001 -0.00109 D85 3.13882 0.00000 -0.00002 -0.00007 -0.00008 3.13874 D86 -0.00278 -0.00000 -0.00002 -0.00006 -0.00008 -0.00286 D87 -0.00362 -0.00000 -0.00002 -0.00007 -0.00009 -0.00370 D88 3.13797 -0.00000 -0.00002 -0.00006 -0.00009 3.13788 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14147 D99 3.14141 -0.00000 0.00000 0.00001 0.00001 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.521744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736498 5.274800 7.320947 2 9 0 -1.123078 7.876787 3.772242 3 9 0 3.835488 9.718890 3.966000 4 8 0 3.139538 5.676838 4.877741 5 1 0 3.375763 5.429606 3.957683 6 7 0 5.315202 7.409284 0.968751 7 7 0 4.492600 6.003545 2.517613 8 7 0 4.995963 7.113681 3.109350 9 7 0 2.017775 7.547254 8.472103 10 7 0 -0.451072 9.375586 15.436244 11 6 0 4.704382 6.230982 1.235719 12 6 0 5.476628 7.937756 2.169037 13 6 0 4.934638 7.259126 4.554417 14 6 0 3.531378 6.986392 5.059801 15 6 0 2.381338 8.044116 4.921570 16 6 0 1.045428 7.519557 4.568159 17 6 0 0.091962 8.346681 4.105672 18 6 0 0.284452 9.777059 4.191974 19 6 0 1.559815 10.217613 4.181993 20 6 0 2.589994 9.395354 4.385776 21 6 0 3.041245 7.614128 6.291964 22 6 0 2.292311 6.927052 7.364088 23 6 0 1.092882 5.481119 8.897070 24 6 0 1.334539 6.743289 9.357980 25 6 0 0.942945 7.293600 10.668780 26 6 0 0.244889 6.523219 11.605639 27 6 0 -0.115757 7.053223 12.831428 28 6 0 0.219737 8.374883 13.142141 29 6 0 0.916735 9.154806 12.215391 30 6 0 1.272247 8.614008 10.991727 31 6 0 -0.151509 8.928589 14.411372 32 1 0 4.408170 5.522844 0.475139 33 1 0 5.924520 8.893001 2.399393 34 1 0 0.838248 6.466220 4.698003 35 1 0 -0.579186 10.397454 4.425381 36 1 0 3.648625 8.419260 6.691395 37 1 0 0.584217 4.665980 9.389213 38 1 0 -0.023133 5.497375 11.381838 39 1 0 -0.656322 6.448314 13.549972 40 1 0 1.176579 10.179057 12.456471 41 1 0 1.812094 9.211764 10.268479 42 1 0 5.280250 8.255164 4.811163 43 1 0 5.595982 6.520738 5.014180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247934 0.000000 3 F 5.950745 5.293228 0.000000 4 O 2.845946 4.922579 4.201643 0.000000 5 H 3.744690 5.124710 4.313858 0.981547 0.000000 6 N 7.596943 7.037725 4.062921 4.797404 4.076060 7 N 5.585623 6.051361 4.041461 2.740022 1.910637 8 N 5.634105 6.201968 2.977862 2.939054 2.486126 9 N 2.562875 5.662353 5.322129 4.204313 5.168033 10 N 9.352003 11.779088 12.249856 11.749689 12.726853 11 C 6.837589 6.565204 4.513857 4.002516 3.133132 12 C 6.900875 6.791914 3.015767 4.232117 3.728767 13 C 4.671118 6.139155 2.757681 2.414655 2.476555 14 C 3.356177 4.910658 2.958958 1.378991 1.913756 15 C 3.720476 3.691867 2.415064 2.486120 2.958652 16 C 3.618612 2.337415 3.603346 2.806555 3.189207 17 C 4.741196 1.344730 3.989543 4.124545 4.394836 18 C 5.671794 2.401739 3.558695 5.043174 5.339612 19 C 5.857956 3.584030 2.339673 4.857800 5.125719 20 C 5.130561 4.058247 1.353567 3.790962 4.065447 21 C 2.869430 4.874379 3.235886 2.400579 3.214484 22 C 1.743768 5.046606 4.660768 2.909081 3.875540 23 C 1.714926 6.075653 7.056631 4.514655 5.441668 24 C 2.543135 6.206863 6.646984 4.946502 5.920774 25 C 3.989144 7.222935 7.692601 6.401178 7.377799 26 C 4.705532 8.066324 9.026007 7.372921 8.336042 27 C 6.079395 9.152147 10.065482 8.703592 9.673169 28 C 6.767376 9.478726 9.953973 9.170877 10.148371 29 C 6.299369 8.779575 8.768682 8.418921 9.386889 30 C 4.984021 7.642122 7.559882 7.035238 8.002686 31 C 8.196882 10.735051 11.208325 10.596934 11.574289 32 H 7.352853 6.856139 5.488249 4.584326 3.633547 33 H 7.406254 7.251623 2.738686 4.923620 4.573788 34 H 3.017643 2.587185 4.483207 2.439542 2.839301 35 H 6.323629 2.660108 4.490082 6.026421 6.367094 36 H 3.733657 5.620043 3.025184 3.327069 4.060255 37 H 2.444614 6.691375 8.094067 5.282507 6.154460 38 H 4.431329 8.048442 9.365084 7.234499 8.165487 39 H 6.775211 9.892542 11.078157 9.497964 10.455023 40 H 7.123121 9.273872 8.908965 9.031076 9.981137 41 H 4.918674 7.252482 6.638716 6.581631 7.521698 42 H 5.266855 6.498086 2.223540 3.351842 3.512731 43 H 4.665743 6.966135 3.798183 2.600943 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630517 6.149529 0.000000 10 N 15.697918 14.237331 13.665237 7.611653 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200333 14.602183 13 C 3.608930 2.433198 1.453662 4.892788 12.324749 14 C 4.483030 2.890097 2.442431 3.774833 11.368321 15 C 4.963401 3.794782 3.314530 3.603517 10.970585 16 C 5.585595 4.287893 4.230790 4.023308 11.126528 17 C 6.164513 5.232383 5.153850 4.838756 11.390144 18 C 6.426817 5.895032 5.519419 5.127958 11.275451 19 C 5.684590 5.397199 4.753111 5.074012 11.463457 20 C 4.800760 4.314431 3.553024 4.521170 11.461297 21 C 5.792188 4.352716 3.768342 2.409351 9.945696 22 C 7.090187 5.402079 5.044537 1.299122 8.870241 23 C 9.187168 7.247654 7.169170 2.303245 7.766045 24 C 9.309586 7.570416 7.251799 1.377661 6.860225 25 C 10.640516 8.983642 8.579295 2.458656 5.385783 26 C 11.816792 10.045164 9.752346 3.743103 4.826375 27 C 13.051636 11.345200 10.984176 4.878497 3.505834 28 C 13.232066 11.694494 11.183016 5.072195 2.591197 29 C 12.201651 10.805747 10.184610 4.220038 3.506213 30 C 10.874599 9.433759 8.845841 2.835891 4.827376 31 C 14.591000 13.099052 12.550939 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195386 33 H 2.149284 3.226969 2.128905 7.345168 14.520349 34 H 5.902526 4.280475 4.497735 4.099238 11.199847 35 H 7.457967 6.976320 6.602832 5.589617 11.058921 36 H 6.045344 4.895757 4.043624 2.567292 9.705383 37 H 10.040524 8.017695 8.055521 3.346330 7.734261 38 H 11.856880 9.961051 9.810088 4.102910 5.626887 39 H 13.959574 12.182864 11.891073 5.843220 3.488419 40 H 12.520685 11.278821 10.552388 4.848627 3.489106 41 H 10.099784 8.806459 8.111233 2.457614 5.643984 42 H 3.934573 3.309162 2.068808 4.954529 12.124180 43 H 4.151367 2.778092 2.083262 5.080800 12.382909 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719056 4.143497 2.696359 1.568591 0.000000 16 C 5.114052 5.056304 3.897944 2.589580 1.478080 17 C 5.829857 5.736934 4.983539 3.819729 2.449179 18 C 6.391392 5.868050 5.300527 4.368464 2.816440 19 C 5.870439 4.958948 4.503418 3.885666 2.438435 20 C 4.940319 3.920610 3.176361 2.672754 1.468488 21 C 5.499521 4.799412 2.594231 1.467143 1.580616 22 C 6.622651 6.176565 3.871229 2.616973 2.687313 23 C 8.503030 8.397542 6.064572 4.789231 4.902415 24 C 8.808486 8.382395 6.025033 4.833171 4.740218 25 C 10.210789 9.654784 7.302071 6.185063 5.971823 26 C 11.291932 10.882162 8.500296 7.339178 7.180133 27 C 12.584526 12.072437 9.698340 8.585117 8.353634 28 C 12.902373 12.175179 9.860234 8.844155 8.506451 29 C 11.976988 11.099688 8.855941 7.920912 7.521870 30 C 10.613108 9.796632 7.529129 6.552904 6.196908 31 C 14.298763 13.510457 11.216754 10.236585 9.861742 32 H 1.080594 3.137307 4.464566 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054634 4.431266 34 H 5.195166 5.484128 4.174893 2.766663 2.218303 35 H 7.446444 6.914774 6.345709 5.379087 3.814330 36 H 5.972235 4.901547 2.750712 2.174617 2.208853 37 H 9.268466 9.315103 7.001845 5.728340 5.882286 38 H 11.217456 11.003569 8.619567 7.404044 7.348635 39 H 13.432246 13.013731 10.622442 9.482055 9.285650 40 H 12.407174 11.373001 9.224504 8.393385 7.923645 41 H 9.941889 8.980694 6.798057 5.919337 5.502443 42 H 4.148823 2.668359 1.085107 2.174892 2.908680 43 H 3.893030 3.180727 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436712 2.723663 2.344948 1.333756 0.000000 21 C 2.638889 3.743631 4.085112 3.663980 2.647631 22 C 3.118173 4.180210 4.713423 4.635739 3.879623 23 C 4.785076 5.671929 6.422351 6.699578 6.157463 24 C 4.860922 5.630417 6.082275 6.237990 5.773424 25 C 6.105665 6.701309 6.967798 7.142044 6.826880 26 C 7.152599 7.719968 8.096386 8.395719 8.116348 27 C 8.357478 8.823548 9.067504 9.361284 9.172552 28 C 8.656010 9.037416 9.059568 9.245308 9.128713 29 C 7.821174 8.191511 8.072312 8.128875 8.010027 30 C 6.520084 6.991587 6.968865 7.001909 6.781265 31 C 10.015332 10.324987 10.263824 10.451336 10.404148 32 H 5.661070 6.307494 6.994159 6.625311 5.796135 33 H 5.513205 6.101523 5.983750 4.897235 3.913711 34 H 1.081343 2.108064 3.394763 3.854851 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324076 36 H 3.477677 4.397850 4.405496 3.727506 2.718334 37 H 5.621226 6.457994 7.295498 7.673824 7.171089 38 H 7.187299 7.815010 8.372841 8.753522 8.424225 39 H 9.204156 9.662222 9.976860 10.338178 10.159041 40 H 8.325599 8.617995 8.322224 8.283438 8.230921 41 H 5.995414 6.456579 6.291039 6.174196 5.936753 42 H 4.305100 5.236833 5.259045 4.253081 2.952704 43 H 4.680184 5.869727 6.284267 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588333 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023477 2.507536 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211226 4.269046 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823054 7.722864 6.621260 5.702688 4.228240 32 H 6.330672 7.342090 9.051066 9.478478 10.911172 33 H 5.010080 6.458025 8.786664 8.608781 9.785547 34 H 2.951542 3.071592 4.320581 4.694513 6.028739 35 H 4.933413 5.378215 6.852895 6.430070 7.136584 36 H 1.084755 2.125744 4.475432 3.908267 4.940386 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160598 39 H 8.228597 6.869410 5.064058 4.650090 3.401975 40 H 6.932315 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148383 6.474875 6.207088 7.351769 43 H 3.058581 4.074481 6.036187 6.089173 7.363598 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925673 13.247107 13.642948 12.775555 11.401225 33 H 11.073799 12.194141 12.174548 11.022716 9.774952 34 H 6.933307 8.210194 8.679228 7.984095 6.664256 35 H 8.200299 9.058713 8.983929 8.029086 7.051623 36 H 6.271378 7.330527 7.305571 6.206351 4.917109 37 H 2.911533 4.247086 5.288977 5.314829 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632461 9.740955 9.748247 8.641309 7.375109 43 H 8.490084 9.696230 9.919960 8.982823 7.668607 31 32 33 34 35 31 C 0.000000 32 H 15.053517 0.000000 33 H 13.461317 4.166537 0.000000 34 H 10.069380 5.609536 6.086299 0.000000 35 H 10.102500 8.014984 6.976116 4.187845 0.000000 36 H 8.619657 6.899853 4.881128 3.960581 5.188686 37 H 6.628213 9.737431 9.759310 5.031187 7.670915 38 H 4.579060 11.772560 11.295538 6.808398 8.527149 39 H 2.673689 14.051934 13.176471 8.977272 9.942828 40 H 2.673785 13.254275 11.195611 8.607755 8.223675 41 H 4.593418 10.782266 8.884603 6.286222 6.423853 42 H 11.050861 5.198769 2.576539 4.790043 6.250698 43 H 11.275577 4.796831 3.545798 4.768541 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634717 2.242910 0.000000 39 H 8.334104 4.693354 2.450718 0.000000 40 H 6.514906 6.336638 4.950989 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476196 8.882851 10.717947 8.887757 43 H 3.195252 6.906434 8.553876 10.580941 9.396920 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011925 1.774580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203085 0.0637710 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4830178770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000078 -0.000054 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000913 -0.000000042 -0.000000618 2 9 0.000000615 0.000001891 -0.000000492 3 9 0.000001618 -0.000000057 0.000000730 4 8 -0.000000251 -0.000000081 -0.000000408 5 1 -0.000000369 0.000000115 -0.000000135 6 7 0.000000944 0.000000046 0.000000485 7 7 -0.000000261 -0.000000277 0.000000302 8 7 0.000000454 -0.000000492 0.000000379 9 7 -0.000000257 -0.000000252 -0.000000010 10 7 -0.000000654 -0.000000485 0.000000125 11 6 0.000000669 0.000000388 0.000000294 12 6 0.000000866 -0.000000433 0.000000221 13 6 0.000000134 -0.000000661 0.000000322 14 6 0.000000123 -0.000000119 0.000000118 15 6 0.000000278 0.000000272 0.000000287 16 6 0.000000267 0.000000930 -0.000000172 17 6 0.000001050 0.000001280 -0.000000191 18 6 0.000001332 0.000001382 0.000000225 19 6 0.000001311 0.000000698 0.000000427 20 6 0.000000886 0.000000255 0.000000281 21 6 0.000000064 -0.000000279 0.000000103 22 6 -0.000000522 -0.000000190 0.000000010 23 6 -0.000001216 0.000000108 -0.000000714 24 6 -0.000000591 -0.000000038 -0.000000231 25 6 -0.000000702 -0.000000200 -0.000000268 26 6 -0.000001182 -0.000000148 -0.000000594 27 6 -0.000001208 -0.000000298 -0.000000390 28 6 -0.000000658 -0.000000348 -0.000000129 29 6 -0.000000223 -0.000000498 0.000000084 30 6 -0.000000267 -0.000000525 -0.000000016 31 6 -0.000000733 -0.000000790 -0.000000236 32 1 0.000000218 0.000000381 0.000000020 33 1 0.000001230 -0.000000640 0.000000866 34 1 -0.000000073 0.000001074 -0.000000431 35 1 0.000001543 0.000001538 0.000000021 36 1 0.000000362 -0.000000524 0.000000404 37 1 -0.000001553 0.000000157 -0.000000831 38 1 -0.000001521 0.000000009 -0.000000753 39 1 -0.000001486 -0.000000169 -0.000000654 40 1 0.000000116 -0.000000713 0.000000356 41 1 0.000000079 -0.000000533 0.000000234 42 1 0.000000605 -0.000000722 0.000000635 43 1 -0.000000125 -0.000001012 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000087 Search for a local minimum. Step number 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 66 67 79 80 162 DE= 3.32D-11 DEPred=-6.52D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00040 0.00200 0.00251 0.00373 0.00748 Eigenvalues --- 0.01142 0.01288 0.01550 0.01661 0.01814 Eigenvalues --- 0.01859 0.01907 0.01966 0.01989 0.02077 Eigenvalues --- 0.02120 0.02146 0.02170 0.02198 0.02208 Eigenvalues --- 0.02220 0.02233 0.02235 0.02354 0.02380 Eigenvalues --- 0.02436 0.02530 0.02571 0.02655 0.02791 Eigenvalues --- 0.03011 0.03618 0.04132 0.05309 0.05370 Eigenvalues --- 0.05659 0.05847 0.06458 0.06550 0.06988 Eigenvalues --- 0.07487 0.08957 0.09203 0.10414 0.11753 Eigenvalues --- 0.12993 0.14095 0.15050 0.15840 0.15893 Eigenvalues --- 0.15939 0.15981 0.16004 0.16014 0.16069 Eigenvalues --- 0.16474 0.17590 0.19301 0.19513 0.21238 Eigenvalues --- 0.21901 0.22295 0.22476 0.22879 0.23849 Eigenvalues --- 0.24026 0.24165 0.24382 0.24626 0.24982 Eigenvalues --- 0.25084 0.25569 0.26019 0.26880 0.27418 Eigenvalues --- 0.29168 0.29386 0.30757 0.31105 0.32559 Eigenvalues --- 0.33002 0.34108 0.34453 0.34949 0.35060 Eigenvalues --- 0.35219 0.35345 0.35404 0.35432 0.35466 Eigenvalues --- 0.35504 0.35561 0.35620 0.35692 0.35979 Eigenvalues --- 0.36044 0.36097 0.36667 0.40286 0.42488 Eigenvalues --- 0.42740 0.43140 0.45950 0.46014 0.46524 Eigenvalues --- 0.46718 0.47911 0.48110 0.48613 0.49236 Eigenvalues --- 0.49479 0.50832 0.51850 0.52620 0.52934 Eigenvalues --- 0.54860 0.56079 0.56393 0.59943 0.60331 Eigenvalues --- 0.64837 0.66740 1.32962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.21872788D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65235 0.34765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00001 0.00001 2.96422 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79621 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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2.17162 A40 2.12660 -0.00000 -0.00000 -0.00000 -0.00000 2.12660 A41 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05311 A42 2.11295 0.00000 -0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 0.00000 0.00000 0.00000 0.00000 2.10980 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 -0.00000 -0.00000 2.02613 A46 2.14608 0.00000 0.00000 0.00001 0.00001 2.14609 A47 1.92955 -0.00000 -0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 -0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 -0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 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0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00910 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00001 -0.00771 D4 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D5 -0.81329 0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 -0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 0.00000 -0.00000 -0.00001 -0.00001 2.95373 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 -0.00000 0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 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0.00000 0.00001 0.00001 -0.92286 D37 2.86128 -0.00000 0.00000 0.00001 0.00001 2.86129 D38 1.55268 0.00000 0.00000 0.00001 0.00001 1.55269 D39 -0.03781 0.00000 -0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.45000 -0.00000 -0.00000 -0.00001 -0.00001 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 -0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 -0.00000 0.00000 0.00000 0.21143 D47 -2.85105 0.00000 0.00000 0.00003 0.00003 -2.85102 D48 0.30501 0.00000 0.00000 0.00002 0.00002 0.30503 D49 -0.25558 0.00000 0.00000 0.00001 0.00002 -0.25557 D50 2.90048 -0.00000 0.00000 0.00001 0.00001 2.90048 D51 2.32408 0.00000 0.00000 0.00003 0.00003 2.32411 D52 -0.80305 0.00000 0.00000 0.00002 0.00002 -0.80303 D53 0.02731 -0.00000 -0.00000 -0.00003 -0.00004 0.02727 D54 3.04042 -0.00000 -0.00000 -0.00002 -0.00003 3.04039 D55 -2.52421 -0.00000 -0.00000 -0.00002 -0.00002 -2.52423 D56 0.48891 0.00000 -0.00000 -0.00001 -0.00001 0.48889 D57 1.18740 -0.00000 -0.00000 -0.00004 -0.00004 1.18736 D58 -2.08267 -0.00000 -0.00000 -0.00003 -0.00003 -2.08270 D59 -0.21594 -0.00000 -0.00000 -0.00001 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31307 0.00000 0.00000 0.00001 0.00001 2.31308 D62 -0.03834 0.00000 0.00000 0.00001 0.00001 -0.03833 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00001 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00001 -0.00001 -0.20423 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 -0.00000 -0.00000 -0.00001 -0.00001 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00001 -0.00001 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69839 D73 2.76923 0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08934 -0.00000 -0.00001 -0.00006 -0.00006 -0.08940 D76 3.02502 -0.00000 -0.00001 -0.00006 -0.00006 3.02495 D77 1.25005 0.00000 -0.00001 -0.00005 -0.00005 1.24999 D78 -1.91878 -0.00000 -0.00001 -0.00005 -0.00005 -1.91884 D79 -2.68617 0.00000 -0.00001 -0.00005 -0.00005 -2.68622 D80 0.42819 -0.00000 -0.00001 -0.00005 -0.00005 0.42813 D81 0.00520 0.00000 0.00000 0.00001 0.00001 0.00521 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00109 D85 3.13874 0.00000 0.00003 0.00000 0.00003 3.13877 D86 -0.00286 0.00000 0.00003 0.00000 0.00003 -0.00283 D87 -0.00370 0.00000 0.00003 -0.00000 0.00003 -0.00367 D88 3.13788 -0.00000 0.00003 -0.00000 0.00003 3.13791 D89 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D90 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D93 -3.14136 0.00000 -0.00000 0.00001 0.00001 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.430299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274839 7.320915 2 9 0 -1.123057 7.876740 3.772069 3 9 0 3.835486 9.718901 3.966036 4 8 0 3.139527 5.676847 4.877755 5 1 0 3.375772 5.429611 3.957703 6 7 0 5.315262 7.409283 0.968800 7 7 0 4.492621 6.003554 2.517653 8 7 0 4.995976 7.113692 3.109394 9 7 0 2.017734 7.547268 8.472105 10 7 0 -0.450906 9.375536 15.436336 11 6 0 4.704433 6.230984 1.235762 12 6 0 5.476664 7.937760 2.169087 13 6 0 4.934621 7.259144 4.554458 14 6 0 3.531352 6.986405 5.059814 15 6 0 2.381305 8.044122 4.921546 16 6 0 1.045413 7.519546 4.568093 17 6 0 0.091963 8.346653 4.105543 18 6 0 0.284435 9.777033 4.191822 19 6 0 1.559794 10.217602 4.181894 20 6 0 2.589970 9.395354 4.385743 21 6 0 3.041182 7.614150 6.291958 22 6 0 2.292240 6.927075 7.364077 23 6 0 1.092785 5.481153 8.897046 24 6 0 1.334486 6.743307 9.357976 25 6 0 0.942932 7.293605 10.668794 26 6 0 0.244902 6.523216 11.605665 27 6 0 -0.115702 7.053206 12.831473 28 6 0 0.219811 8.374859 13.142193 29 6 0 0.916782 9.154791 12.215431 30 6 0 1.272251 8.614006 10.991747 31 6 0 -0.151387 8.928549 14.411447 32 1 0 4.408234 5.522843 0.475180 33 1 0 5.924554 8.893005 2.399447 34 1 0 0.838234 6.466211 4.697951 35 1 0 -0.579222 10.397425 4.425168 36 1 0 3.648546 8.419291 6.691395 37 1 0 0.584101 4.666020 9.389182 38 1 0 -0.023131 5.497375 11.381861 39 1 0 -0.656245 6.448290 13.550029 40 1 0 1.176640 10.179036 12.456516 41 1 0 1.812079 9.211769 10.268490 42 1 0 5.280225 8.255184 4.811207 43 1 0 5.595957 6.520759 5.014239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950726 5.293234 0.000000 4 O 2.845954 4.922570 4.201641 0.000000 5 H 3.744696 5.124682 4.313863 0.981546 0.000000 6 N 7.596946 7.037669 4.062941 4.797404 4.076060 7 N 5.585625 6.051300 4.041465 2.740016 1.910631 8 N 5.634114 6.201931 2.977866 2.939052 2.486125 9 N 2.562876 5.662460 5.322112 4.204312 5.168033 10 N 9.352005 11.779359 12.249851 11.749686 12.726853 11 C 6.837589 6.565135 4.513870 4.002513 3.133130 12 C 6.900883 6.791877 3.015784 4.232118 3.728767 13 C 4.671133 6.139139 2.757670 2.414652 2.476554 14 C 3.356182 4.910652 2.958949 1.378990 1.913756 15 C 3.720460 3.691865 2.415063 2.486122 2.958653 16 C 3.618588 2.337414 3.603351 2.806553 3.189197 17 C 4.741178 1.344730 3.989547 4.124538 4.394814 18 C 5.671783 2.401738 3.558696 5.043171 5.339594 19 C 5.857947 3.584032 2.339673 4.857801 5.125710 20 C 5.130545 4.058246 1.353568 3.790961 4.065443 21 C 2.869431 4.874391 3.235863 2.400579 3.214483 22 C 1.743768 5.046647 4.660749 2.909082 3.875542 23 C 1.714927 6.075705 7.056612 4.514659 5.441672 24 C 2.543136 6.206976 6.646968 4.946503 5.920777 25 C 3.989145 7.223100 7.692588 6.401177 7.377800 26 C 4.705534 8.066509 9.025998 7.372921 8.336045 27 C 6.079396 9.152365 10.065476 8.703592 9.673171 28 C 6.767378 9.478958 9.953965 9.170875 10.148371 29 C 6.299370 8.779790 8.768670 8.418917 9.386888 30 C 4.984022 7.642305 7.559867 7.035234 8.002684 31 C 8.196884 10.735307 11.208320 10.596931 11.574289 32 H 7.352848 6.856055 5.488261 4.584321 3.633543 33 H 7.406264 7.251600 2.738706 4.923622 4.573789 34 H 3.017611 2.587182 4.483214 2.439544 2.839298 35 H 6.323627 2.660104 4.490082 6.026423 6.367078 36 H 3.733665 5.620056 3.025147 3.327069 4.060254 37 H 2.444614 6.691417 8.094048 5.282513 6.154466 38 H 4.431331 8.048612 9.365077 7.234501 8.165491 39 H 6.775213 9.892769 11.078153 9.497965 10.455026 40 H 7.123122 9.274093 8.908953 9.031071 9.981134 41 H 4.918673 7.252642 6.638696 6.581626 7.521694 42 H 5.266869 6.498080 2.223522 3.351840 3.512730 43 H 4.665768 6.966120 3.798170 2.600935 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630507 6.149519 0.000000 10 N 15.697912 14.237314 13.665209 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830429 15.431203 12 C 1.321373 2.197951 1.339525 7.200328 14.602164 13 C 3.608930 2.433197 1.453661 4.892771 12.324702 14 C 4.483030 2.890090 2.442430 3.774830 11.368312 15 C 4.963399 3.794770 3.314529 3.603542 10.970637 16 C 5.585577 4.287864 4.230776 4.023368 11.126651 17 C 6.164468 5.232332 5.153819 4.838850 11.390354 18 C 6.426767 5.894982 5.519389 5.128060 11.275683 19 C 5.684555 5.397164 4.753090 5.074081 11.463614 20 C 4.800749 4.314412 3.553015 4.521198 11.461367 21 C 5.792186 4.352709 3.768340 2.409349 9.945693 22 C 7.090187 5.402074 5.044535 1.299122 8.870241 23 C 9.187170 7.247652 7.169170 2.303244 7.766048 24 C 9.309585 7.570408 7.251791 1.377660 6.860226 25 C 10.640514 8.983632 8.579281 2.458656 5.385784 26 C 11.816792 10.045155 9.752333 3.743102 4.826377 27 C 13.051635 11.345189 10.984158 4.878497 3.505836 28 C 13.232062 11.694480 11.182994 5.072195 2.591197 29 C 12.201644 10.805731 10.184587 4.220037 3.506213 30 C 10.874593 9.433744 8.845822 2.835890 4.827376 31 C 14.590996 13.099036 12.550914 6.472156 1.157543 32 H 2.150585 2.099975 3.132942 8.588573 16.195390 33 H 2.149283 3.226969 2.128905 7.345163 14.520323 34 H 5.902519 4.280456 4.497729 4.099286 11.199953 35 H 7.457909 6.976268 6.602802 5.589747 11.059228 36 H 6.045341 4.895751 4.043623 2.567276 9.705354 37 H 10.040528 8.017695 8.055524 3.346329 7.734264 38 H 11.856883 9.961045 9.810077 4.102909 5.626890 39 H 13.959575 12.182854 11.891056 5.843220 3.488422 40 H 12.520677 11.278803 10.552362 4.848626 3.489104 41 H 10.099776 8.806442 8.111213 2.457612 5.643984 42 H 3.934574 3.309161 2.068809 4.954509 12.124125 43 H 4.151367 2.778092 2.083262 5.080771 12.382827 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481931 2.538568 0.000000 14 C 4.070645 3.611872 1.516224 0.000000 15 C 4.719046 4.143501 2.696362 1.568595 0.000000 16 C 5.114024 5.056295 3.897940 2.589579 1.478078 17 C 5.829800 5.736903 4.983527 3.819725 2.449178 18 C 6.391333 5.868017 5.300519 4.368465 2.816441 19 C 5.870398 4.958926 4.503414 3.885668 2.438438 20 C 4.940301 3.920606 3.176358 2.672753 1.468488 21 C 5.499515 4.799413 2.594233 1.467143 1.580614 22 C 6.622647 6.176566 3.871228 2.616973 2.687318 23 C 8.503030 8.397544 6.064571 4.789232 4.902417 24 C 8.808483 8.382392 6.025018 4.833168 4.740238 25 C 10.210786 9.654776 7.302046 6.185059 5.971855 26 C 11.291931 10.882154 8.500269 7.339174 7.180168 27 C 12.584525 12.072427 9.698307 8.585112 8.353676 28 C 12.902370 12.175164 9.860195 8.844149 8.506496 29 C 11.976981 11.099672 8.855902 7.920904 7.521912 30 C 10.613101 9.796619 7.529097 6.552897 6.196944 31 C 14.298759 13.510441 11.216711 10.236578 9.861793 32 H 1.080594 3.137305 4.464564 4.891809 5.498678 33 H 3.151065 1.079891 2.879851 4.054638 4.431275 34 H 5.195150 5.484127 4.174892 2.766665 2.218302 35 H 7.446378 6.914739 6.345706 5.379093 3.814334 36 H 5.972228 4.901547 2.750714 2.174616 2.208850 37 H 9.268468 9.315107 7.001847 5.728342 5.882285 38 H 11.217458 11.003564 8.619545 7.404042 7.348666 39 H 13.432247 13.013721 10.622408 9.482051 9.285693 40 H 12.407165 11.372982 9.224462 8.393376 7.923689 41 H 9.941879 8.980680 6.798027 5.919328 5.502474 42 H 4.148823 2.668361 1.085107 2.174893 2.908687 43 H 3.893029 3.180726 1.092692 2.116955 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723660 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085131 3.663993 2.647629 22 C 3.118193 4.180247 4.713464 4.635766 3.879629 23 C 4.785095 5.671970 6.422395 6.699605 6.157467 24 C 4.860977 5.630510 6.082373 6.238054 5.773448 25 C 6.105744 6.701442 6.967942 7.142139 6.826919 26 C 7.152686 7.720113 8.096540 8.395821 8.116391 27 C 8.357579 8.823718 9.067686 9.361405 9.172605 28 C 8.656118 9.037599 9.059769 9.245443 9.128773 29 C 7.821275 8.191684 8.072506 8.129006 8.010084 30 C 6.520172 6.991736 6.969032 7.002021 6.781312 31 C 10.015450 10.325187 10.264044 10.451485 10.404215 32 H 5.661035 6.307426 6.994089 6.625262 5.796113 33 H 5.513204 6.101506 5.983732 4.897224 3.913716 34 H 1.081342 2.108062 3.394761 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397862 4.405516 3.727519 2.718329 37 H 5.621238 6.458026 7.295533 7.673844 7.171089 38 H 7.187378 7.815141 8.372976 8.753611 8.424263 39 H 9.204260 9.662397 9.977046 10.338302 10.159096 40 H 8.325703 8.618173 8.322428 8.283578 8.230981 41 H 5.995492 6.456713 6.291194 6.174301 5.936795 42 H 4.305101 5.236830 5.259047 4.253084 2.952707 43 H 4.680179 5.869716 6.284263 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424743 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023478 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447452 6.306954 5.211228 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128693 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330663 7.342084 9.051064 9.478477 10.911172 33 H 5.010084 6.458028 8.786667 8.608777 9.785537 34 H 2.951543 3.071605 4.320595 4.694559 6.028807 35 H 4.933442 5.378271 6.852958 6.430198 7.136772 36 H 1.084755 2.125741 4.475430 3.908255 4.940367 37 H 4.931684 3.482981 1.079536 2.208884 2.944548 38 H 6.306969 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064060 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458238 3.726391 4.039274 2.674029 2.143598 42 H 2.759865 4.148381 6.474873 6.207071 7.351739 43 H 3.058585 4.074479 6.036185 6.089147 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406084 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452480 3.717530 32 H 11.925677 13.247112 13.642951 12.775553 11.401222 33 H 11.073789 12.194126 12.174529 11.022697 9.774937 34 H 6.933384 8.210283 8.679321 7.984180 6.664328 35 H 8.200501 9.058952 8.984194 8.029343 7.051843 36 H 6.271360 7.330506 7.305546 6.206325 4.917085 37 H 2.911534 4.247087 5.288978 5.314830 4.316058 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632430 9.740916 9.748202 8.641264 7.375072 43 H 8.490035 9.696169 9.919893 8.982759 7.668554 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069482 5.609513 6.086304 0.000000 35 H 10.102792 8.014903 6.976096 4.187843 0.000000 36 H 8.619631 6.899845 4.881130 3.960581 5.188720 37 H 6.628215 9.737431 9.759314 5.031194 7.670968 38 H 4.579060 11.772566 11.295530 6.808468 8.527326 39 H 2.673688 14.051941 13.176457 8.977364 9.943072 40 H 2.673786 13.254272 11.195588 8.607841 8.223946 41 H 4.593420 10.782259 8.884587 6.286284 6.424057 42 H 11.050811 5.198768 2.576541 4.790045 6.250707 43 H 11.275501 4.796830 3.545795 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634703 2.242911 0.000000 39 H 8.334083 4.693356 2.450719 0.000000 40 H 6.514879 6.336638 4.950988 4.298106 0.000000 41 H 4.098322 4.790087 4.290024 4.949539 2.475247 42 H 2.494877 7.476197 8.882825 10.717907 8.887708 43 H 3.195260 6.906437 8.553833 10.580878 9.396852 41 42 43 41 H 0.000000 42 H 6.536438 0.000000 43 H 7.011876 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203054 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809188212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000073 0.000042 -0.000032 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000419 -0.000000331 2 9 0.000000397 0.000001826 -0.000000547 3 9 0.000000978 -0.000000101 0.000000590 4 8 -0.000000700 0.000000142 0.000000185 5 1 -0.000000379 0.000000132 -0.000000370 6 7 0.000000779 -0.000000368 0.000000626 7 7 0.000000477 0.000000026 -0.000000532 8 7 0.000000367 -0.000000097 0.000000387 9 7 -0.000000169 -0.000000308 -0.000000327 10 7 -0.000000708 -0.000000763 -0.000000210 11 6 0.000000032 -0.000000244 -0.000000039 12 6 0.000001025 -0.000000194 0.000000836 13 6 0.000000387 -0.000000616 0.000000707 14 6 -0.000000231 -0.000000108 0.000000167 15 6 0.000000694 0.000000268 -0.000000225 16 6 0.000000530 0.000000956 -0.000000186 17 6 0.000000639 0.000001439 -0.000000085 18 6 0.000001226 0.000001058 -0.000000059 19 6 0.000001704 0.000001023 0.000000291 20 6 0.000001363 0.000000217 0.000000860 21 6 0.000000288 -0.000000219 0.000000283 22 6 -0.000000106 0.000000111 -0.000000422 23 6 -0.000001141 -0.000000154 -0.000000455 24 6 -0.000000947 -0.000000319 -0.000000261 25 6 -0.000000798 -0.000000309 -0.000000213 26 6 -0.000001197 -0.000000200 -0.000000369 27 6 -0.000001078 -0.000000028 -0.000000504 28 6 -0.000000747 -0.000000558 -0.000000167 29 6 -0.000000320 -0.000000653 0.000000261 30 6 -0.000000271 -0.000000288 0.000000197 31 6 -0.000000513 -0.000000431 -0.000000318 32 1 0.000000267 0.000000369 -0.000000081 33 1 0.000001264 -0.000000518 0.000000915 34 1 -0.000000079 0.000000803 -0.000000446 35 1 0.000001442 0.000001614 0.000000231 36 1 0.000000413 -0.000000694 0.000000351 37 1 -0.000001589 0.000000070 -0.000000773 38 1 -0.000001569 -0.000000076 -0.000000765 39 1 -0.000001525 -0.000000227 -0.000000742 40 1 0.000000134 -0.000000685 0.000000295 41 1 0.000000118 -0.000000456 0.000000284 42 1 0.000000590 -0.000000930 0.000000611 43 1 -0.000000039 -0.000000932 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000130 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 66 67 79 80 163 DE= -2.86D-11 DEPred=-4.43D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00044 0.00217 0.00258 0.00367 0.00739 Eigenvalues --- 0.01148 0.01238 0.01554 0.01670 0.01767 Eigenvalues --- 0.01861 0.01893 0.01970 0.01985 0.02079 Eigenvalues --- 0.02120 0.02140 0.02170 0.02197 0.02208 Eigenvalues --- 0.02220 0.02234 0.02238 0.02349 0.02377 Eigenvalues --- 0.02453 0.02524 0.02564 0.02651 0.02700 Eigenvalues --- 0.03045 0.03623 0.04098 0.05308 0.05359 Eigenvalues --- 0.05655 0.05862 0.06485 0.06555 0.07066 Eigenvalues --- 0.07485 0.08940 0.09211 0.10401 0.12057 Eigenvalues --- 0.12999 0.14125 0.15128 0.15851 0.15894 Eigenvalues --- 0.15940 0.15988 0.16004 0.16016 0.16092 Eigenvalues --- 0.16499 0.17643 0.19502 0.19747 0.21232 Eigenvalues --- 0.21971 0.22286 0.22614 0.22903 0.23918 Eigenvalues --- 0.24041 0.24330 0.24393 0.24633 0.24980 Eigenvalues --- 0.25133 0.25717 0.26129 0.26902 0.27826 Eigenvalues --- 0.29183 0.29544 0.30914 0.31116 0.32580 Eigenvalues --- 0.33046 0.34121 0.34454 0.35024 0.35059 Eigenvalues --- 0.35265 0.35376 0.35408 0.35442 0.35474 Eigenvalues --- 0.35541 0.35560 0.35649 0.35723 0.35991 Eigenvalues --- 0.36045 0.36135 0.36748 0.40323 0.42634 Eigenvalues --- 0.42743 0.43110 0.45955 0.46054 0.46500 Eigenvalues --- 0.46692 0.47993 0.48145 0.48587 0.49309 Eigenvalues --- 0.50105 0.50851 0.51982 0.52687 0.53078 Eigenvalues --- 0.54846 0.56330 0.56419 0.59910 0.60552 Eigenvalues --- 0.64865 0.67500 1.32746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.36408026D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77039 0.22961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 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2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 -0.00000 -0.00000 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0.00001 0.00001 3.04041 D55 -2.52423 0.00000 0.00001 0.00001 0.00002 -2.52421 D56 0.48889 -0.00000 0.00000 0.00000 0.00001 0.48890 D57 1.18736 0.00000 0.00001 0.00002 0.00003 1.18739 D58 -2.08270 -0.00000 0.00001 0.00001 0.00002 -2.08268 D59 -0.21595 -0.00000 0.00000 0.00000 0.00001 -0.21595 D60 -2.56737 -0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00001 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20423 0.00000 0.00000 0.00000 0.00001 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00001 0.00001 0.46635 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 -0.00001 -0.00001 2.69838 D73 2.76924 -0.00000 -0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 0.00001 0.00001 0.00003 -0.08937 D76 3.02495 0.00000 0.00001 0.00002 0.00003 3.02498 D77 1.24999 -0.00000 0.00001 0.00001 0.00002 1.25002 D78 -1.91884 -0.00000 0.00001 0.00001 0.00002 -1.91881 D79 -2.68622 0.00000 0.00001 0.00001 0.00002 -2.68620 D80 0.42813 0.00000 0.00001 0.00001 0.00003 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D85 3.13877 -0.00000 -0.00001 0.00003 0.00002 3.13880 D86 -0.00283 0.00000 -0.00001 0.00003 0.00003 -0.00281 D87 -0.00367 -0.00000 -0.00001 0.00003 0.00003 -0.00365 D88 3.13791 0.00000 -0.00001 0.00003 0.00003 3.13793 D89 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D90 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000042 0.000004 NO Predicted change in Energy=-2.382795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736424 5.274823 7.320924 2 9 0 -1.123066 7.876784 3.772155 3 9 0 3.835496 9.718893 3.966018 4 8 0 3.139522 5.676843 4.877745 5 1 0 3.375758 5.429608 3.957690 6 7 0 5.315236 7.409278 0.968777 7 7 0 4.492612 6.003543 2.517631 8 7 0 4.995970 7.113679 3.109373 9 7 0 2.017755 7.547259 8.472104 10 7 0 -0.450990 9.375559 15.436289 11 6 0 4.704410 6.230977 1.235740 12 6 0 5.476649 7.937751 2.169064 13 6 0 4.934629 7.259126 4.554439 14 6 0 3.531362 6.986396 5.059806 15 6 0 2.381324 8.044122 4.921558 16 6 0 1.045421 7.519561 4.568124 17 6 0 0.091966 8.346682 4.105609 18 6 0 0.284454 9.777060 4.191904 19 6 0 1.559817 10.217615 4.181950 20 6 0 2.589991 9.395358 4.385763 21 6 0 3.041214 7.614136 6.291961 22 6 0 2.292272 6.927063 7.364081 23 6 0 1.092820 5.481139 8.897053 24 6 0 1.334508 6.743297 9.357976 25 6 0 0.942937 7.293601 10.668787 26 6 0 0.244931 6.523203 11.605668 27 6 0 -0.115694 7.053200 12.831467 28 6 0 0.219774 8.374870 13.142167 29 6 0 0.916723 9.154809 12.215395 30 6 0 1.272213 8.614018 10.991721 31 6 0 -0.151449 8.928568 14.411409 32 1 0 4.408206 5.522839 0.475158 33 1 0 5.924540 8.892996 2.399424 34 1 0 0.838237 6.466225 4.697971 35 1 0 -0.579191 10.397457 4.425285 36 1 0 3.648590 8.419269 6.691397 37 1 0 0.584137 4.666006 9.389188 38 1 0 -0.023066 5.497349 11.381880 39 1 0 -0.656220 6.448277 13.550029 40 1 0 1.176547 10.179067 12.456465 41 1 0 1.812024 9.211788 10.268457 42 1 0 5.280240 8.255164 4.811187 43 1 0 5.595966 6.520737 5.014211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950736 5.293230 0.000000 4 O 2.845950 4.922574 4.201642 0.000000 5 H 3.744692 5.124696 4.313861 0.981547 0.000000 6 N 7.596944 7.037700 4.062931 4.797405 4.076060 7 N 5.585626 6.051339 4.041467 2.740022 1.910637 8 N 5.634110 6.201952 2.977865 2.939054 2.486127 9 N 2.562875 5.662408 5.322123 4.204312 5.168032 10 N 9.352003 11.779220 12.249855 11.749687 12.726852 11 C 6.837590 6.565178 4.513866 4.002517 3.133133 12 C 6.900879 6.791896 3.015774 4.232117 3.728767 13 C 4.671125 6.139148 2.757677 2.414654 2.476555 14 C 3.356179 4.910655 2.958954 1.378990 1.913756 15 C 3.720466 3.691867 2.415064 2.486120 2.958652 16 C 3.618597 2.337415 3.603347 2.806553 3.189202 17 C 4.741183 1.344730 3.989545 4.124541 4.394826 18 C 5.671784 2.401739 3.558695 5.043172 5.339604 19 C 5.857947 3.584031 2.339673 4.857800 5.125715 20 C 5.130551 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874385 3.235876 2.400579 3.214484 22 C 1.743768 5.046626 4.660760 2.909081 3.875540 23 C 1.714927 6.075676 7.056623 4.514657 5.441669 24 C 2.543135 6.206920 6.646978 4.946501 5.920775 25 C 3.989144 7.223018 7.692597 6.401177 7.377799 26 C 4.705533 8.066444 9.026009 7.372919 8.336042 27 C 6.079395 9.152279 10.065485 8.703590 9.673169 28 C 6.767377 9.478841 9.953971 9.170875 10.148370 29 C 6.299369 8.779657 8.768674 8.418919 9.386889 30 C 4.984022 7.642186 7.559873 7.035237 8.002685 31 C 8.196883 10.735176 11.208324 10.596931 11.574288 32 H 7.352853 6.856108 5.488258 4.584326 3.633548 33 H 7.406258 7.251608 2.738691 4.923620 4.573788 34 H 3.017626 2.587184 4.483209 2.439540 2.839296 35 H 6.323621 2.660107 4.490082 6.026421 6.367087 36 H 3.733661 5.620050 3.025168 3.327069 4.060254 37 H 2.444614 6.691390 8.094058 5.282509 6.154462 38 H 4.431330 8.048578 9.365091 7.234497 8.165487 39 H 6.775211 9.892694 11.078163 9.497962 10.455023 40 H 7.123121 9.273940 8.908954 9.031074 9.981136 41 H 4.918674 7.252511 6.638699 6.581630 7.521697 42 H 5.266862 6.498083 2.223533 3.351841 3.512731 43 H 4.665757 6.966129 3.798179 2.600941 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630514 6.149524 0.000000 10 N 15.697915 14.237324 13.665223 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602173 13 C 3.608930 2.433198 1.453661 4.892778 12.324725 14 C 4.483030 2.890096 2.442431 3.774831 11.368316 15 C 4.963400 3.794780 3.314530 3.603531 10.970610 16 C 5.585587 4.287885 4.230784 4.023340 11.126589 17 C 6.164494 5.232366 5.153837 4.838804 11.390246 18 C 6.426796 5.895016 5.519408 5.128008 11.275561 19 C 5.684577 5.397189 4.753103 5.074045 11.463531 20 C 4.800757 4.314428 3.553022 4.521184 11.461330 21 C 5.792187 4.352715 3.768341 2.409350 9.945694 22 C 7.090187 5.402079 5.044536 1.299122 8.870240 23 C 9.187169 7.247655 7.169170 2.303245 7.766046 24 C 9.309586 7.570414 7.251795 1.377661 6.860225 25 C 10.640516 8.983639 8.579288 2.458656 5.385783 26 C 11.816792 10.045161 9.752336 3.743103 4.826375 27 C 13.051636 11.345195 10.984164 4.878498 3.505834 28 C 13.232064 11.694490 11.183005 5.072195 2.591197 29 C 12.201648 10.805743 10.184601 4.220038 3.506212 30 C 10.874596 9.433756 8.845835 2.835891 4.827375 31 C 14.590998 13.099046 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195391 33 H 2.149284 3.226969 2.128905 7.345163 14.520334 34 H 5.902521 4.280468 4.497731 4.099266 11.199902 35 H 7.457944 6.976303 6.602820 5.589678 11.059065 36 H 6.045343 4.895756 4.043623 2.567284 9.705369 37 H 10.040526 8.017697 8.055523 3.346330 7.734262 38 H 11.856882 9.961048 9.810077 4.102910 5.626887 39 H 13.959574 12.182859 11.891060 5.843220 3.488420 40 H 12.520681 11.278817 10.552380 4.848627 3.489105 41 H 10.099781 8.806456 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954518 12.124152 43 H 4.151367 2.778091 2.083262 5.080784 12.382867 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719054 4.143497 2.696360 1.568592 0.000000 16 C 5.114043 5.056298 3.897942 2.589579 1.478079 17 C 5.829837 5.736919 4.983534 3.819727 2.449179 18 C 6.391371 5.868035 5.300524 4.368464 2.816441 19 C 5.870426 4.958938 4.503417 3.885666 2.438436 20 C 4.940315 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871228 2.616972 2.687316 23 C 8.503032 8.397543 6.064571 4.789232 4.902416 24 C 8.808486 8.382393 6.025025 4.833169 4.740229 25 C 10.210790 9.654779 7.302058 6.185061 5.971840 26 C 11.291934 10.882156 8.500276 7.339175 7.180160 27 C 12.584528 12.072430 9.698317 8.585114 8.353663 28 C 12.902373 12.175171 9.860214 8.844152 8.506474 29 C 11.976986 11.099681 8.855927 7.920909 7.521884 30 C 10.613107 9.796627 7.529119 6.552902 6.196918 31 C 14.298763 13.510448 11.216732 10.236581 9.861767 32 H 1.080594 3.137306 4.464566 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054634 4.431266 34 H 5.195159 5.484124 4.174891 2.766663 2.218302 35 H 7.446421 6.914758 6.345708 5.379089 3.814331 36 H 5.972233 4.901546 2.750712 2.174616 2.208852 37 H 9.268468 9.315105 7.001846 5.728341 5.882284 38 H 11.217459 11.003563 8.619544 7.404041 7.348666 39 H 13.432248 13.013723 10.622416 9.482051 9.285683 40 H 12.407172 11.372994 9.224492 8.393382 7.923655 41 H 9.941886 8.980691 6.798055 5.919335 5.502442 42 H 4.148823 2.668359 1.085107 2.174892 2.908682 43 H 3.893029 3.180727 1.092692 2.116957 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743637 4.085120 3.663985 2.647629 22 C 3.118183 4.180227 4.713441 4.635750 3.879625 23 C 4.785085 5.671947 6.422369 6.699589 6.157464 24 C 4.860951 5.630463 6.082322 6.238020 5.773436 25 C 6.105706 6.701376 6.967868 7.142090 6.826900 26 C 7.152660 7.720062 8.096484 8.395785 8.116379 27 C 8.357542 8.823651 9.067612 9.361357 9.172586 28 C 8.656065 9.037505 9.059665 9.245372 9.128742 29 C 7.821212 8.191576 8.072384 8.128922 8.010046 30 C 6.520113 6.991637 6.968921 7.001945 6.781277 31 C 10.015391 10.325083 10.263929 10.451407 10.404180 32 H 5.661060 6.307471 6.994136 6.625297 5.796132 33 H 5.513201 6.101511 5.983738 4.897226 3.913710 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397856 4.405505 3.727512 2.718332 37 H 5.621230 6.458004 7.295510 7.673829 7.171087 38 H 7.187369 7.815116 8.372948 8.753594 8.424262 39 H 9.204230 9.662339 9.976982 10.338261 10.159082 40 H 8.325629 8.618048 8.322285 8.283477 8.230933 41 H 5.995424 6.456601 6.291065 6.174210 5.936751 42 H 4.305100 5.236832 5.259046 4.253082 2.952706 43 H 4.680182 5.869722 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330671 7.342090 9.051068 9.478481 10.911176 33 H 5.010079 6.458024 8.786664 8.608777 9.785540 34 H 2.951543 3.071601 4.320590 4.694540 6.028777 35 H 4.933424 5.378238 6.852920 6.430129 7.136674 36 H 1.084755 2.125742 4.475432 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474874 6.207079 7.351753 43 H 3.058582 4.074479 6.036186 6.089158 7.363574 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247114 13.642953 12.775556 11.401226 33 H 11.073789 12.194129 12.174536 11.022707 9.774945 34 H 6.933364 8.210254 8.679278 7.984129 6.664281 35 H 8.200422 9.058850 8.984054 8.029181 7.051697 36 H 6.271366 7.330514 7.305559 6.206342 4.917102 37 H 2.911534 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632439 9.740929 9.748224 8.641293 7.375097 43 H 8.490046 9.696188 9.919925 8.982800 7.668591 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069433 5.609528 6.086296 0.000000 35 H 10.102636 8.014957 6.976104 4.187844 0.000000 36 H 8.619644 6.899851 4.881126 3.960582 5.188701 37 H 6.628214 9.737433 9.759311 5.031191 7.670932 38 H 4.579060 11.772570 11.295527 6.808465 8.527282 39 H 2.673688 14.051943 13.176458 8.977341 9.942983 40 H 2.673785 13.254275 11.195602 8.607780 8.223756 41 H 4.593418 10.782263 8.884599 6.286230 6.423891 42 H 11.050836 5.198768 2.576539 4.790043 6.250702 43 H 11.275538 4.796830 3.545798 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634704 2.242910 0.000000 39 H 8.334089 4.693354 2.450718 0.000000 40 H 6.514898 6.336638 4.950988 4.298106 0.000000 41 H 4.098343 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882826 10.717917 8.887743 43 H 3.195254 6.906437 8.553832 10.580892 9.396903 41 42 43 41 H 0.000000 42 H 6.536470 0.000000 43 H 7.011923 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203069 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4819400850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001030 -0.000000126 -0.000000571 2 9 0.000000634 0.000001912 -0.000000506 3 9 0.000001764 0.000000029 0.000000657 4 8 -0.000000380 -0.000000099 -0.000000302 5 1 -0.000000327 0.000000125 -0.000000186 6 7 0.000001067 0.000000122 0.000000384 7 7 -0.000000024 0.000000029 0.000000209 8 7 0.000000386 -0.000000440 0.000000215 9 7 -0.000000364 -0.000000232 0.000000257 10 7 -0.000000665 -0.000000519 0.000000198 11 6 0.000000358 -0.000000049 0.000000314 12 6 0.000000857 -0.000000387 0.000000736 13 6 0.000000371 -0.000000622 0.000000161 14 6 0.000000200 -0.000000247 0.000000029 15 6 0.000000254 0.000000195 0.000000214 16 6 0.000000212 0.000000885 -0.000000153 17 6 0.000000999 0.000001336 -0.000000179 18 6 0.000001367 0.000001318 0.000000262 19 6 0.000001272 0.000000771 0.000000380 20 6 0.000000751 0.000000306 0.000000331 21 6 0.000000128 -0.000000225 0.000000159 22 6 -0.000000557 -0.000000213 0.000000046 23 6 -0.000001163 0.000000170 -0.000000635 24 6 -0.000000590 -0.000000050 -0.000000385 25 6 -0.000000717 -0.000000260 -0.000000278 26 6 -0.000001188 -0.000000123 -0.000000678 27 6 -0.000001258 -0.000000500 -0.000000507 28 6 -0.000000685 -0.000000441 -0.000000132 29 6 -0.000000078 -0.000000395 -0.000000050 30 6 -0.000000219 -0.000000572 -0.000000040 31 6 -0.000000740 -0.000000596 -0.000000127 32 1 0.000000219 0.000000339 -0.000000079 33 1 0.000001226 -0.000000655 0.000000838 34 1 -0.000000065 0.000001040 -0.000000407 35 1 0.000001528 0.000001543 -0.000000030 36 1 0.000000418 -0.000000466 0.000000419 37 1 -0.000001521 0.000000181 -0.000000862 38 1 -0.000001580 0.000000053 -0.000000759 39 1 -0.000001544 -0.000000167 -0.000000655 40 1 0.000000174 -0.000000693 0.000000394 41 1 0.000000094 -0.000000546 0.000000295 42 1 0.000000593 -0.000000765 0.000000669 43 1 -0.000000178 -0.000000970 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000101 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 66 67 79 80 164 DE= -1.77D-11 DEPred=-2.38D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00037 0.00174 0.00227 0.00347 0.00715 Eigenvalues --- 0.01038 0.01090 0.01556 0.01651 0.01718 Eigenvalues --- 0.01861 0.01883 0.01959 0.01985 0.02078 Eigenvalues --- 0.02121 0.02135 0.02171 0.02199 0.02209 Eigenvalues --- 0.02222 0.02233 0.02236 0.02328 0.02359 Eigenvalues --- 0.02446 0.02506 0.02553 0.02599 0.02685 Eigenvalues --- 0.03000 0.03565 0.03995 0.05283 0.05394 Eigenvalues --- 0.05647 0.05933 0.06477 0.06560 0.06959 Eigenvalues --- 0.07491 0.09129 0.09403 0.10256 0.12094 Eigenvalues --- 0.12767 0.13941 0.15066 0.15850 0.15889 Eigenvalues --- 0.15921 0.15948 0.16003 0.16020 0.16074 Eigenvalues --- 0.16506 0.17697 0.19494 0.19777 0.21211 Eigenvalues --- 0.21951 0.22254 0.22716 0.22847 0.23900 Eigenvalues --- 0.23992 0.24213 0.24377 0.24715 0.24977 Eigenvalues --- 0.25071 0.25870 0.26055 0.26490 0.28012 Eigenvalues --- 0.28895 0.29268 0.30709 0.31103 0.32569 Eigenvalues --- 0.33007 0.34216 0.34403 0.35017 0.35064 Eigenvalues --- 0.35251 0.35349 0.35398 0.35453 0.35495 Eigenvalues --- 0.35531 0.35562 0.35656 0.35796 0.35965 Eigenvalues --- 0.36047 0.36168 0.37547 0.40244 0.42650 Eigenvalues --- 0.42725 0.43107 0.45985 0.46062 0.46404 Eigenvalues --- 0.46711 0.47762 0.48302 0.48590 0.49001 Eigenvalues --- 0.50125 0.50830 0.51883 0.52933 0.54735 Eigenvalues --- 0.55459 0.56258 0.56500 0.59822 0.60965 Eigenvalues --- 0.64908 0.72001 1.31148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.27048157D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03980 0.96020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00000 -0.92286 D37 2.86128 0.00000 0.00001 -0.00000 0.00000 2.86129 D38 1.55268 -0.00000 0.00001 -0.00000 0.00000 1.55269 D39 -0.03781 0.00000 -0.00001 0.00001 0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 -0.00001 0.00001 0.00000 2.45000 D42 -0.07580 0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10076 -0.00000 0.00001 -0.00001 -0.00000 0.10076 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00001 -0.00001 -0.00000 -2.36221 D46 0.21143 -0.00000 -0.00000 -0.00000 -0.00000 0.21143 D47 -2.85104 0.00000 0.00002 -0.00001 0.00000 -2.85103 D48 0.30502 0.00000 0.00001 -0.00001 0.00000 0.30502 D49 -0.25558 0.00000 0.00001 -0.00001 0.00000 -0.25557 D50 2.90048 -0.00000 0.00001 -0.00000 0.00000 2.90048 D51 2.32409 0.00000 0.00002 -0.00001 0.00000 2.32409 D52 -0.80304 0.00000 0.00001 -0.00001 0.00000 -0.80304 D53 0.02729 -0.00000 -0.00002 0.00002 -0.00000 0.02729 D54 3.04041 -0.00000 -0.00001 0.00001 -0.00000 3.04041 D55 -2.52421 -0.00000 -0.00001 0.00001 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00001 0.00000 -0.00000 0.48890 D57 1.18739 -0.00000 -0.00002 0.00002 -0.00000 1.18738 D58 -2.08268 -0.00000 -0.00002 0.00001 -0.00000 -2.08268 D59 -0.21595 -0.00000 -0.00000 0.00001 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00001 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00001 0.00000 -0.00001 0.46634 D69 0.48310 0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00001 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00001 -0.00000 0.00001 2.69838 D73 2.76923 0.00000 0.00001 -0.00001 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00003 0.00003 0.00000 -0.08937 D76 3.02498 -0.00000 -0.00003 0.00003 0.00000 3.02499 D77 1.25002 -0.00000 -0.00002 0.00002 0.00000 1.25002 D78 -1.91881 -0.00000 -0.00002 0.00003 0.00000 -1.91881 D79 -2.68620 -0.00000 -0.00002 0.00002 0.00000 -2.68620 D80 0.42816 -0.00000 -0.00002 0.00003 0.00000 0.42816 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00001 -0.00001 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13880 -0.00000 -0.00002 -0.00002 -0.00004 3.13875 D86 -0.00281 -0.00000 -0.00002 -0.00002 -0.00004 -0.00285 D87 -0.00365 -0.00000 -0.00003 -0.00002 -0.00004 -0.00369 D88 3.13793 -0.00000 -0.00003 -0.00001 -0.00004 3.13789 D89 3.14158 -0.00000 -0.00001 0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14142 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000024 0.000004 NO Predicted change in Energy=-3.072572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736442 5.274820 7.320932 2 9 0 -1.123068 7.876759 3.772161 3 9 0 3.835486 9.718893 3.966014 4 8 0 3.139533 5.676842 4.877750 5 1 0 3.375763 5.429609 3.957693 6 7 0 5.315236 7.409284 0.968775 7 7 0 4.492602 6.003555 2.517630 8 7 0 4.995967 7.113689 3.109371 9 7 0 2.017757 7.547262 8.472105 10 7 0 -0.450993 9.375560 15.436289 11 6 0 4.704403 6.230988 1.235738 12 6 0 5.476652 7.937757 2.169062 13 6 0 4.934630 7.259135 4.554437 14 6 0 3.531366 6.986398 5.059808 15 6 0 2.381322 8.044118 4.921558 16 6 0 1.045421 7.519550 4.568130 17 6 0 0.091962 8.346664 4.105610 18 6 0 0.284443 9.777043 4.191895 19 6 0 1.559804 10.217606 4.181940 20 6 0 2.589981 9.395352 4.385758 21 6 0 3.041216 7.614139 6.291961 22 6 0 2.292279 6.927065 7.364084 23 6 0 1.092835 5.481137 8.897059 24 6 0 1.334514 6.743298 9.357979 25 6 0 0.942939 7.293603 10.668788 26 6 0 0.244894 6.523218 11.605651 27 6 0 -0.115732 7.053215 12.831449 28 6 0 0.219773 8.374871 13.142167 29 6 0 0.916760 9.154798 12.215413 30 6 0 1.272251 8.614007 10.991739 31 6 0 -0.151451 8.928568 14.411408 32 1 0 4.408193 5.522851 0.475157 33 1 0 5.924549 8.892998 2.399422 34 1 0 0.838241 6.466214 4.697985 35 1 0 -0.579205 10.397437 4.425268 36 1 0 3.648588 8.419276 6.691395 37 1 0 0.584160 4.666001 9.389198 38 1 0 -0.023135 5.497376 11.381848 39 1 0 -0.656289 6.448303 13.549998 40 1 0 1.176612 10.179046 12.456496 41 1 0 1.812091 9.211766 10.268488 42 1 0 5.280237 8.255175 4.811184 43 1 0 5.595971 6.520750 5.014208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845949 4.922574 4.201641 0.000000 5 H 3.744691 5.124690 4.313857 0.981547 0.000000 6 N 7.596947 7.037704 4.062929 4.797408 4.076064 7 N 5.585623 6.051322 4.041454 2.740019 1.910635 8 N 5.634109 6.201948 2.977859 2.939054 2.486128 9 N 2.562875 5.662405 5.322121 4.204312 5.168032 10 N 9.352003 11.779218 12.249856 11.749687 12.726852 11 C 6.837590 6.565167 4.513857 4.002517 3.133134 12 C 6.900882 6.791904 3.015777 4.232121 3.728772 13 C 4.671125 6.139147 2.757674 2.414654 2.476557 14 C 3.356178 4.910655 2.958953 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958649 16 C 3.618596 2.337415 3.603348 2.806553 3.189197 17 C 4.741184 1.344730 3.989545 4.124541 4.394819 18 C 5.671788 2.401738 3.558695 5.043172 5.339596 19 C 5.857952 3.584032 2.339672 4.857801 5.125710 20 C 5.130552 4.058246 1.353567 3.790960 4.065441 21 C 2.869430 4.874384 3.235874 2.400579 3.214483 22 C 1.743768 5.046625 4.660758 2.909081 3.875540 23 C 1.714926 6.075674 7.056622 4.514656 5.441668 24 C 2.543135 6.206916 6.646977 4.946501 5.920774 25 C 3.989144 7.223013 7.692596 6.401177 7.377798 26 C 4.705532 8.066410 9.026003 7.372920 8.336042 27 C 6.079395 9.152249 10.065481 8.703591 9.673169 28 C 6.767376 9.478837 9.953971 9.170875 10.148369 29 C 6.299369 8.779680 8.768680 8.418919 9.386888 30 C 4.984021 7.642211 7.559878 7.035236 8.002685 31 C 8.196882 10.735172 11.208324 10.596931 11.574287 32 H 7.352851 6.856090 5.488246 4.584325 3.633547 33 H 7.406262 7.251625 2.738704 4.923625 4.573793 34 H 3.017621 2.587184 4.483210 2.439543 2.839296 35 H 6.323629 2.660103 4.490082 6.026423 6.367080 36 H 3.733661 5.620050 3.025167 3.327069 4.060254 37 H 2.444615 6.691390 8.094057 5.282509 6.154462 38 H 4.431329 8.048518 9.365081 7.234498 8.165487 39 H 6.775211 9.892647 11.078156 9.497963 10.455022 40 H 7.123121 9.273981 8.908964 9.031074 9.981136 41 H 4.918674 7.252562 6.638710 6.581630 7.521696 42 H 5.266861 6.498083 2.223530 3.351841 3.512732 43 H 4.665756 6.966128 3.798175 2.600940 2.690007 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630510 6.149524 0.000000 10 N 15.697917 14.237321 13.665224 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431205 12 C 1.321373 2.197951 1.339525 7.200333 14.602177 13 C 3.608930 2.433198 1.453662 4.892779 12.324727 14 C 4.483033 2.890091 2.442430 3.774831 11.368317 15 C 4.963402 3.794769 3.314527 3.603530 10.970611 16 C 5.585592 4.287872 4.230782 4.023336 11.126586 17 C 6.164496 5.232348 5.153832 4.838802 11.390246 18 C 6.426792 5.894996 5.519400 5.128012 11.275569 19 C 5.684573 5.397171 4.753096 5.074050 11.463538 20 C 4.800755 4.314412 3.553016 4.521185 11.461333 21 C 5.792188 4.352710 3.768340 2.409350 9.945695 22 C 7.090189 5.402074 5.044536 1.299122 8.870241 23 C 9.187171 7.247652 7.169170 2.303245 7.766046 24 C 9.309588 7.570410 7.251795 1.377661 6.860225 25 C 10.640518 8.983636 8.579288 2.458656 5.385783 26 C 11.816794 10.045159 9.752340 3.743103 4.826375 27 C 13.051638 11.345193 10.984168 4.878498 3.505835 28 C 13.232066 11.694486 11.183005 5.072195 2.591197 29 C 12.201651 10.805738 10.184599 4.220038 3.506212 30 C 10.874599 9.433751 8.845832 2.835892 4.827375 31 C 14.591000 13.099042 12.550926 6.472155 1.157543 32 H 2.150585 2.099975 3.132942 8.588574 16.195386 33 H 2.149284 3.226969 2.128905 7.345170 14.520341 34 H 5.902531 4.280462 4.497733 4.099257 11.199893 35 H 7.457938 6.976282 6.602813 5.589687 11.059080 36 H 6.045343 4.895751 4.043622 2.567284 9.705371 37 H 10.040529 8.017695 8.055523 3.346330 7.734261 38 H 11.856883 9.961047 9.810083 4.102910 5.626888 39 H 13.959576 12.182858 11.891065 5.843220 3.488421 40 H 12.520684 11.278811 10.552376 4.848627 3.489104 41 H 10.099784 8.806450 8.111224 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954519 12.124154 43 H 4.151365 2.778096 2.083263 5.080787 12.382871 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611875 1.516225 0.000000 15 C 4.719048 4.143503 2.696360 1.568593 0.000000 16 C 5.114037 5.056306 3.897942 2.589579 1.478078 17 C 5.829825 5.736925 4.983532 3.819727 2.449178 18 C 6.391354 5.868037 5.300522 4.368464 2.816441 19 C 5.870411 4.958940 4.503416 3.885668 2.438438 20 C 4.940304 3.920611 3.176358 2.672753 1.468487 21 C 5.499517 4.799414 2.594231 1.467143 1.580616 22 C 6.622649 6.176567 3.871228 2.616972 2.687316 23 C 8.503031 8.397546 6.064572 4.789231 4.902415 24 C 8.808485 8.382396 6.025026 4.833169 4.740228 25 C 10.210788 9.654783 7.302060 6.185061 5.971840 26 C 11.291932 10.882161 8.500284 7.339175 7.180150 27 C 12.584525 12.072435 9.698325 8.585115 8.353655 28 C 12.902371 12.175175 9.860216 8.844152 8.506474 29 C 11.976985 11.099684 8.855923 7.920909 7.521893 30 C 10.613105 9.796629 7.529114 6.552901 6.196927 31 C 14.298760 13.510452 11.216734 10.236581 9.861767 32 H 1.080594 3.137306 4.464565 4.891812 5.498680 33 H 3.151066 1.079891 2.879850 4.054641 4.431278 34 H 5.195160 5.484136 4.174893 2.766663 2.218302 35 H 7.446402 6.914760 6.345707 5.379091 3.814333 36 H 5.972230 4.901548 2.750712 2.174616 2.208852 37 H 9.268468 9.315108 7.001847 5.728340 5.882285 38 H 11.217457 11.003569 8.619557 7.404042 7.348649 39 H 13.432246 13.013729 10.622426 9.482052 9.285670 40 H 12.407170 11.372995 9.224485 8.393382 7.923669 41 H 9.941885 8.980691 6.798044 5.919334 5.502461 42 H 4.148823 2.668360 1.085107 2.174893 2.908682 43 H 3.893031 3.180724 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638890 3.743637 4.085123 3.663988 2.647630 22 C 3.118181 4.180228 4.713445 4.635754 3.879626 23 C 4.785082 5.671946 6.422374 6.699593 6.157465 24 C 4.860946 5.630461 6.082325 6.238024 5.773436 25 C 6.105701 6.701373 6.967872 7.142094 6.826900 26 C 7.152638 7.720036 8.096464 8.395771 8.116369 27 C 8.357523 8.823628 9.067595 9.361346 9.172579 28 C 8.656060 9.037504 9.059671 9.245378 9.128744 29 C 7.821223 8.191597 8.072413 8.128945 8.010058 30 C 6.520126 6.991661 6.968953 7.001970 6.781291 31 C 10.015387 10.325083 10.263935 10.451413 10.404182 32 H 5.661049 6.307453 6.994112 6.625276 5.796116 33 H 5.513216 6.101527 5.983752 4.897240 3.913724 34 H 1.081342 2.108063 3.394762 3.854853 3.427233 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477678 4.397857 4.405508 3.727516 2.718333 37 H 5.621228 6.458005 7.295515 7.673834 7.171088 38 H 7.187333 7.815070 8.372907 8.753567 8.424243 39 H 9.204202 9.662303 9.976952 10.338240 10.159068 40 H 8.325650 8.618085 8.322332 8.283514 8.230954 41 H 5.995453 6.456648 6.291123 6.174255 5.936778 42 H 4.305100 5.236831 5.259045 4.253081 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424745 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727132 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419850 28 C 7.447454 6.306954 5.211226 4.269046 2.794586 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128695 3.772897 2.484472 1.398647 31 C 8.823053 7.722863 6.621260 5.702688 4.228240 32 H 6.330666 7.342086 9.051065 9.478477 10.911172 33 H 5.010085 6.458030 8.786669 8.608783 9.785547 34 H 2.951540 3.071594 4.320581 4.694529 6.028766 35 H 4.933431 5.378247 6.852929 6.430139 7.136683 36 H 1.084755 2.125742 4.475432 3.908262 4.940378 37 H 4.931685 3.482983 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228597 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474874 6.207080 7.351754 43 H 3.058583 4.074480 6.036188 6.089162 7.363578 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452479 3.717528 32 H 11.925674 13.247108 13.642948 12.775553 11.401223 33 H 11.073798 12.194138 12.174543 11.022712 9.774949 34 H 6.933337 8.210230 8.679267 7.984132 6.664287 35 H 8.200403 9.058836 8.984067 8.029223 7.051741 36 H 6.271370 7.330519 7.305560 6.206340 4.917099 37 H 2.911533 4.247085 5.288976 5.314829 4.316058 38 H 1.083642 2.128510 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632446 9.740936 9.748225 8.641288 7.375091 43 H 8.490062 9.696202 9.919929 8.982794 7.668583 31 32 33 34 35 31 C 0.000000 32 H 15.053517 0.000000 33 H 13.461310 4.166536 0.000000 34 H 10.069423 5.609525 6.086313 0.000000 35 H 10.102650 8.014930 6.976117 4.187844 0.000000 36 H 8.619646 6.899847 4.881131 3.960579 5.188708 37 H 6.628212 9.737431 9.759316 5.031183 7.670943 38 H 4.579059 11.772562 11.295538 6.808424 8.527239 39 H 2.673688 14.051936 13.176468 8.977309 9.942952 40 H 2.673785 13.254273 11.195605 8.607794 8.223820 41 H 4.593418 10.782262 8.884601 6.286250 6.423965 42 H 11.050837 5.198768 2.576539 4.790044 6.250702 43 H 11.275541 4.796833 3.545791 4.768539 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634711 2.242910 0.000000 39 H 8.334095 4.693353 2.450718 0.000000 40 H 6.514895 6.336638 4.950989 4.298106 0.000000 41 H 4.098336 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882838 10.717928 8.887734 43 H 3.195255 6.906438 8.553858 10.580913 9.396889 41 42 43 41 H 0.000000 42 H 6.536457 0.000000 43 H 7.011902 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203072 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4821593692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000037 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1155 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3271 1784. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 -0.000000061 -0.000000609 2 9 0.000000676 0.000001833 -0.000000441 3 9 0.000001197 -0.000000143 0.000000787 4 8 -0.000000437 0.000000040 -0.000000199 5 1 -0.000000324 0.000000108 -0.000000186 6 7 0.000000861 -0.000000131 0.000000298 7 7 0.000000114 -0.000000033 0.000000040 8 7 0.000000581 -0.000000420 0.000000383 9 7 -0.000000359 -0.000000341 0.000000076 10 7 -0.000000322 -0.000001173 -0.000001266 11 6 0.000000347 0.000000058 0.000000229 12 6 0.000000853 -0.000000412 0.000000866 13 6 -0.000000140 -0.000000668 0.000000331 14 6 0.000000306 0.000000053 -0.000000053 15 6 0.000000474 0.000000208 0.000000429 16 6 0.000000166 0.000000916 -0.000000272 17 6 0.000000745 0.000001596 -0.000000336 18 6 0.000001329 0.000001218 0.000000207 19 6 0.000001307 0.000000449 0.000000437 20 6 0.000001389 0.000000810 0.000000189 21 6 0.000000150 -0.000000470 0.000000233 22 6 -0.000000557 -0.000000117 -0.000000027 23 6 -0.000001140 0.000000275 -0.000000665 24 6 -0.000000631 -0.000000051 -0.000000283 25 6 -0.000000668 -0.000000164 -0.000000268 26 6 -0.000001126 -0.000000048 -0.000000703 27 6 -0.000001135 -0.000000246 -0.000000479 28 6 -0.000000727 -0.000000559 -0.000000193 29 6 -0.000000247 -0.000000485 0.000000056 30 6 -0.000000258 -0.000000744 -0.000000087 31 6 -0.000001094 0.000000148 0.000001409 32 1 0.000000260 0.000000379 -0.000000096 33 1 0.000001253 -0.000000546 0.000000825 34 1 -0.000000115 0.000000792 -0.000000435 35 1 0.000001583 0.000001595 0.000000104 36 1 0.000000430 -0.000000475 0.000000365 37 1 -0.000001526 0.000000098 -0.000000835 38 1 -0.000001519 -0.000000067 -0.000000771 39 1 -0.000001498 -0.000000192 -0.000000606 40 1 0.000000100 -0.000000679 0.000000376 41 1 0.000000085 -0.000000495 0.000000204 42 1 0.000000629 -0.000000778 0.000000659 43 1 -0.000000037 -0.000001078 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001356 RMS 0.000000117 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 66 67 79 80 165 DE= 1.18D-11 DEPred=-3.07D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00027 0.00225 0.00235 0.00324 0.00788 Eigenvalues --- 0.01108 0.01247 0.01561 0.01671 0.01815 Eigenvalues --- 0.01868 0.01918 0.01981 0.01989 0.02078 Eigenvalues --- 0.02121 0.02146 0.02171 0.02202 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02344 0.02381 Eigenvalues --- 0.02473 0.02528 0.02574 0.02651 0.02733 Eigenvalues --- 0.03056 0.03623 0.04079 0.05312 0.05412 Eigenvalues --- 0.05653 0.05926 0.06481 0.06558 0.06966 Eigenvalues --- 0.07496 0.09170 0.09353 0.10321 0.12075 Eigenvalues --- 0.12913 0.13998 0.15122 0.15850 0.15899 Eigenvalues --- 0.15934 0.15951 0.16003 0.16019 0.16074 Eigenvalues --- 0.16507 0.17705 0.19496 0.19708 0.21228 Eigenvalues --- 0.21960 0.22324 0.22680 0.22854 0.23896 Eigenvalues --- 0.24005 0.24310 0.24375 0.24716 0.24976 Eigenvalues --- 0.25090 0.25861 0.26046 0.26760 0.28003 Eigenvalues --- 0.29082 0.29325 0.30871 0.31136 0.32569 Eigenvalues --- 0.33006 0.34323 0.34414 0.35020 0.35074 Eigenvalues --- 0.35256 0.35372 0.35401 0.35459 0.35494 Eigenvalues --- 0.35534 0.35564 0.35656 0.35765 0.35996 Eigenvalues --- 0.36051 0.36161 0.37312 0.40336 0.42709 Eigenvalues --- 0.42772 0.43284 0.46010 0.46156 0.46353 Eigenvalues --- 0.46712 0.47807 0.48405 0.48594 0.49300 Eigenvalues --- 0.50130 0.50878 0.51889 0.52987 0.54661 Eigenvalues --- 0.55048 0.56248 0.56457 0.59887 0.60808 Eigenvalues --- 0.64902 0.70374 1.30495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.89757422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71394 0.28606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 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2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 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0.00000 -0.92286 D37 2.86129 -0.00000 -0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 -0.00000 -0.00000 -0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 -0.00000 -0.00000 -0.00001 -0.00001 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 -0.00000 0.00001 0.00001 -2.85103 D48 0.30502 0.00000 -0.00000 0.00000 0.00000 0.30502 D49 -0.25557 -0.00000 -0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 D51 2.32409 -0.00000 -0.00000 0.00001 0.00001 2.32410 D52 -0.80304 -0.00000 -0.00000 0.00000 0.00000 -0.80303 D53 0.02729 -0.00000 0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 -0.00000 0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00001 -0.00001 1.18737 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00001 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 -0.00000 -0.00001 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00000 -0.00004 -0.00004 -0.08941 D76 3.02499 -0.00000 -0.00000 -0.00004 -0.00004 3.02495 D77 1.25002 0.00000 -0.00000 -0.00003 -0.00003 1.24999 D78 -1.91881 -0.00000 -0.00000 -0.00003 -0.00003 -1.91884 D79 -2.68620 0.00000 -0.00000 -0.00003 -0.00003 -2.68623 D80 0.42816 -0.00000 -0.00000 -0.00003 -0.00003 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00001 0.00001 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13875 0.00000 0.00001 0.00001 0.00002 3.13878 D86 -0.00285 0.00000 0.00001 0.00001 0.00002 -0.00283 D87 -0.00369 0.00000 0.00001 0.00001 0.00002 -0.00367 D88 3.13789 0.00000 0.00001 0.00000 0.00002 3.13791 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.447622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736370 5.274844 7.320909 2 9 0 -1.123061 7.876741 3.772066 3 9 0 3.835480 9.718903 3.966026 4 8 0 3.139523 5.676850 4.877755 5 1 0 3.375774 5.429610 3.957705 6 7 0 5.315266 7.409278 0.968802 7 7 0 4.492638 6.003545 2.517656 8 7 0 4.995981 7.113689 3.109397 9 7 0 2.017733 7.547269 8.472104 10 7 0 -0.450900 9.375530 15.436339 11 6 0 4.704448 6.230974 1.235766 12 6 0 5.476661 7.937760 2.169088 13 6 0 4.934620 7.259145 4.554460 14 6 0 3.531350 6.986408 5.059812 15 6 0 2.381303 8.044123 4.921543 16 6 0 1.045412 7.519547 4.568086 17 6 0 0.091959 8.346654 4.105542 18 6 0 0.284431 9.777035 4.191828 19 6 0 1.559789 10.217603 4.181898 20 6 0 2.589967 9.395357 4.385741 21 6 0 3.041178 7.614152 6.291956 22 6 0 2.292236 6.927078 7.364074 23 6 0 1.092777 5.481157 8.897042 24 6 0 1.334483 6.743309 9.357974 25 6 0 0.942932 7.293605 10.668794 26 6 0 0.244903 6.523216 11.605665 27 6 0 -0.115698 7.053205 12.831474 28 6 0 0.219816 8.374858 13.142195 29 6 0 0.916786 9.154790 12.215432 30 6 0 1.272252 8.614006 10.991748 31 6 0 -0.151381 8.928547 14.411449 32 1 0 4.408258 5.522827 0.475185 33 1 0 5.924540 8.893010 2.399446 34 1 0 0.838234 6.466211 4.697938 35 1 0 -0.579225 10.397426 4.425184 36 1 0 3.648542 8.419294 6.691393 37 1 0 0.584091 4.666024 9.389176 38 1 0 -0.023131 5.497376 11.381860 39 1 0 -0.656241 6.448288 13.550030 40 1 0 1.176645 10.179035 12.456518 41 1 0 1.812080 9.211769 10.268490 42 1 0 5.280222 8.255186 4.811207 43 1 0 5.595956 6.520762 5.014245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247904 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845953 4.922570 4.201643 0.000000 5 H 3.744694 5.124688 4.313866 0.981547 0.000000 6 N 7.596944 7.037674 4.062941 4.797403 4.076059 7 N 5.585629 6.051321 4.041475 2.740021 1.910636 8 N 5.634115 6.201939 2.977871 2.939053 2.486126 9 N 2.562875 5.662463 5.322118 4.204311 5.168032 10 N 9.352004 11.779364 12.249858 11.749684 12.726852 11 C 6.837590 6.565153 4.513877 4.002515 3.133132 12 C 6.900881 6.791876 3.015781 4.232116 3.728766 13 C 4.671134 6.139142 2.757676 2.414653 2.476554 14 C 3.356182 4.910653 2.958952 1.378990 1.913757 15 C 3.720457 3.691866 2.415064 2.486121 2.958654 16 C 3.618584 2.337415 3.603349 2.806551 3.189199 17 C 4.741170 1.344730 3.989546 4.124538 4.394820 18 C 5.671772 2.401739 3.558696 5.043171 5.339600 19 C 5.857937 3.584031 2.339673 4.857799 5.125714 20 C 5.130542 4.058247 1.353567 3.790961 4.065447 21 C 2.869431 4.874390 3.235868 2.400578 3.214484 22 C 1.743768 5.046645 4.660753 2.909081 3.875541 23 C 1.714927 6.075701 7.056616 4.514658 5.441671 24 C 2.543135 6.206976 6.646973 4.946501 5.920775 25 C 3.989144 7.223103 7.692594 6.401175 7.377799 26 C 4.705533 8.066513 9.026004 7.372919 8.336043 27 C 6.079396 9.152369 10.065482 8.703590 9.673170 28 C 6.767377 9.478963 9.953972 9.170873 10.148370 29 C 6.299369 8.779795 8.768677 8.418915 9.386887 30 C 4.984021 7.642309 7.559874 7.035233 8.002683 31 C 8.196884 10.735312 11.208326 10.596929 11.574288 32 H 7.352851 6.856080 5.488270 4.584325 3.633547 33 H 7.406260 7.251590 2.738694 4.923619 4.573787 34 H 3.017612 2.587182 4.483212 2.439540 2.839294 35 H 6.323610 2.660107 4.490082 6.026420 6.367083 36 H 3.733665 5.620055 3.025153 3.327068 4.060254 37 H 2.444614 6.691412 8.094052 5.282511 6.154465 38 H 4.431330 8.048614 9.365082 7.234499 8.165490 39 H 6.775212 9.892773 11.078159 9.497963 10.455025 40 H 7.123121 9.274098 8.908960 9.031069 9.981134 41 H 4.918673 7.252646 6.638703 6.581625 7.521694 42 H 5.266871 6.498082 2.223529 3.351841 3.512730 43 H 4.665770 6.966123 3.798176 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630512 6.149519 0.000000 10 N 15.697912 14.237318 13.665209 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200325 14.602161 13 C 3.608930 2.433197 1.453661 4.892769 12.324699 14 C 4.483028 2.890095 2.442430 3.774830 11.368312 15 C 4.963398 3.794781 3.314531 3.603545 10.970641 16 C 5.585576 4.287878 4.230779 4.023373 11.126659 17 C 6.164474 5.232353 5.153827 4.838851 11.390357 18 C 6.426778 5.895006 5.519400 5.128056 11.275679 19 C 5.684565 5.397183 4.753099 5.074077 11.463611 20 C 4.800754 4.314428 3.553022 4.521199 11.461369 21 C 5.792185 4.352715 3.768341 2.409349 9.945693 22 C 7.090186 5.402078 5.044536 1.299122 8.870240 23 C 9.187168 7.247656 7.169170 2.303245 7.766047 24 C 9.309584 7.570413 7.251791 1.377660 6.860226 25 C 10.640514 8.983636 8.579281 2.458656 5.385784 26 C 11.816791 10.045159 9.752332 3.743102 4.826375 27 C 13.051634 11.345192 10.984157 4.878497 3.505835 28 C 13.232062 11.694484 11.182993 5.072195 2.591197 29 C 12.201645 10.805736 10.184587 4.220037 3.506213 30 C 10.874593 9.433749 8.845822 2.835890 4.827376 31 C 14.590996 13.099040 12.550913 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195396 33 H 2.149283 3.226969 2.128905 7.345158 14.520318 34 H 5.902511 4.280462 4.497727 4.099297 11.199967 35 H 7.457923 6.976292 6.602813 5.589736 11.059217 36 H 6.045341 4.895755 4.043624 2.567275 9.705354 37 H 10.040526 8.017699 8.055524 3.346329 7.734263 38 H 11.856881 9.961048 9.810077 4.102910 5.626888 39 H 13.959573 12.182857 11.891055 5.843220 3.488420 40 H 12.520677 11.278808 10.552362 4.848626 3.489105 41 H 10.099777 8.806448 8.111213 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954508 12.124123 43 H 4.151368 2.778089 2.083262 5.080767 12.382819 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611869 1.516224 0.000000 15 C 4.719053 4.143496 2.696362 1.568594 0.000000 16 C 5.114033 5.056290 3.897940 2.589579 1.478079 17 C 5.829818 5.736903 4.983530 3.819726 2.449179 18 C 6.391354 5.868021 5.300523 4.368464 2.816442 19 C 5.870416 4.958929 4.503416 3.885666 2.438437 20 C 4.940314 3.920605 3.176361 2.672753 1.468489 21 C 5.499519 4.799410 2.594233 1.467143 1.580615 22 C 6.622650 6.176563 3.871227 2.616973 2.687319 23 C 8.503032 8.397542 6.064571 4.789233 4.902417 24 C 8.808486 8.382389 6.025017 4.833169 4.740240 25 C 10.210789 9.654773 7.302044 6.185059 5.971858 26 C 11.291934 10.882152 8.500267 7.339174 7.180171 27 C 12.584528 12.072423 9.698304 8.585112 8.353679 28 C 12.902373 12.175162 9.860192 8.844148 8.506500 29 C 11.976985 11.099670 8.855900 7.920904 7.521916 30 C 10.613105 9.796617 7.529094 6.552897 6.196947 31 C 14.298763 13.510438 11.216708 10.236578 9.861796 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879852 4.054632 4.431265 34 H 5.195150 5.484117 4.174890 2.766664 2.218303 35 H 7.446402 6.914743 6.345708 5.379091 3.814332 36 H 5.972232 4.901545 2.750714 2.174616 2.208850 37 H 9.268469 9.315105 7.001847 5.728342 5.882285 38 H 11.217460 11.003561 8.619543 7.404042 7.348668 39 H 13.432249 13.013718 10.622405 9.482050 9.285696 40 H 12.407170 11.372980 9.224460 8.393376 7.923693 41 H 9.941884 8.980678 6.798025 5.919328 5.502478 42 H 4.148823 2.668360 1.085107 2.174893 2.908686 43 H 3.893028 3.180728 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333756 0.000000 21 C 2.638894 3.743642 4.085127 3.663988 2.647628 22 C 3.118195 4.180245 4.713458 4.635760 3.879628 23 C 4.785096 5.671965 6.422386 6.699597 6.157466 24 C 4.860981 5.630509 6.082366 6.238048 5.773448 25 C 6.105750 6.701443 6.967936 7.142135 6.826920 26 C 7.152692 7.720114 8.096535 8.395816 8.116392 27 C 8.357585 8.823720 9.067682 9.361402 9.172606 28 C 8.656125 9.037601 9.059765 9.245440 9.128774 29 C 7.821283 8.191687 8.072502 8.129003 8.010085 30 C 6.520178 6.991738 6.969027 7.002018 6.781313 31 C 10.015457 10.325189 10.264040 10.451482 10.404216 32 H 5.661048 6.307450 6.994117 6.625286 5.796130 33 H 5.513193 6.101497 5.983725 4.897217 3.913706 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477681 4.397861 4.405512 3.727514 2.718328 37 H 5.621238 6.458020 7.295523 7.673836 7.171087 38 H 7.187383 7.815142 8.372971 8.753607 8.424264 39 H 9.204267 9.662398 9.977042 10.338298 10.159098 40 H 8.325710 8.618176 8.322425 8.283575 8.230982 41 H 5.995498 6.456715 6.291189 6.174298 5.936796 42 H 4.305101 5.236831 5.259049 4.253085 2.952708 43 H 4.680180 5.869719 6.284265 5.536250 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727131 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128693 3.772897 2.484471 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478482 10.911178 33 H 5.010078 6.458023 8.786663 8.608772 9.785532 34 H 2.951546 3.071612 4.320602 4.694570 6.028819 35 H 4.933434 5.378259 6.852942 6.430184 7.136759 36 H 1.084755 2.125741 4.475430 3.908255 4.940367 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458238 3.726391 4.039274 2.674030 2.143599 42 H 2.759865 4.148381 6.474873 6.207070 7.351738 43 H 3.058584 4.074476 6.036184 6.089143 7.363548 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925682 13.247118 13.642957 12.775560 11.401229 33 H 11.073783 12.194121 12.174524 11.022691 9.774931 34 H 6.933397 8.210296 8.679335 7.984194 6.664341 35 H 8.200488 9.058940 8.984182 8.029331 7.051831 36 H 6.271359 7.330505 7.305545 6.206324 4.917084 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740914 9.748199 8.641262 7.375070 43 H 8.490029 9.696162 9.919886 8.982752 7.668548 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461289 4.166536 0.000000 34 H 10.069495 5.609518 6.086290 0.000000 35 H 10.102779 8.014935 6.976090 4.187844 0.000000 36 H 8.619630 6.899850 4.881125 3.960584 5.188711 37 H 6.628215 9.737434 9.759310 5.031200 7.670951 38 H 4.579060 11.772571 11.295525 6.808481 8.527313 39 H 2.673688 14.051946 13.176451 8.977377 9.943059 40 H 2.673786 13.254280 11.195582 8.607854 8.223935 41 H 4.593419 10.782266 8.884582 6.286296 6.424044 42 H 11.050809 5.198769 2.576540 4.790044 6.250706 43 H 11.275493 4.796829 3.545801 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334082 4.693356 2.450719 0.000000 40 H 6.514878 6.336639 4.950988 4.298105 0.000000 41 H 4.098321 4.790088 4.290025 4.949539 2.475247 42 H 2.494877 7.476198 8.882823 10.717905 8.887706 43 H 3.195257 6.906437 8.553829 10.580872 9.396845 41 42 43 41 H 0.000000 42 H 6.536436 0.000000 43 H 7.011871 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203050 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806242744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000052 0.000030 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3105 2922. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 0.000000149 -0.000000394 2 9 0.000000651 0.000001961 -0.000000477 3 9 0.000001294 -0.000000087 0.000000645 4 8 -0.000000425 0.000000021 -0.000000206 5 1 -0.000000399 0.000000162 -0.000000181 6 7 0.000000927 -0.000000051 0.000000550 7 7 0.000000087 -0.000000014 -0.000000025 8 7 0.000000321 -0.000000303 0.000000253 9 7 -0.000000242 -0.000000144 -0.000000131 10 7 -0.000000946 -0.000000217 0.000000794 11 6 0.000000346 0.000000009 0.000000150 12 6 0.000000932 -0.000000358 0.000000553 13 6 0.000000494 -0.000000601 0.000000429 14 6 -0.000000213 -0.000000384 0.000000222 15 6 0.000000616 0.000000542 -0.000000202 16 6 0.000000442 0.000000939 -0.000000132 17 6 0.000000595 0.000001229 -0.000000124 18 6 0.000001249 0.000001136 0.000000170 19 6 0.000001655 0.000001172 0.000000348 20 6 0.000001022 -0.000000123 0.000000567 21 6 0.000000254 -0.000000218 0.000000200 22 6 -0.000000318 -0.000000079 -0.000000244 23 6 -0.000001173 -0.000000069 -0.000000601 24 6 -0.000000784 -0.000000305 -0.000000267 25 6 -0.000000764 -0.000000283 -0.000000243 26 6 -0.000001213 -0.000000259 -0.000000422 27 6 -0.000001198 -0.000000240 -0.000000433 28 6 -0.000000688 -0.000000409 -0.000000190 29 6 -0.000000237 -0.000000521 0.000000142 30 6 -0.000000259 -0.000000267 0.000000143 31 6 -0.000000365 -0.000001061 -0.000001147 32 1 0.000000216 0.000000363 -0.000000018 33 1 0.000001240 -0.000000623 0.000000905 34 1 -0.000000061 0.000000967 -0.000000414 35 1 0.000001454 0.000001561 0.000000068 36 1 0.000000389 -0.000000630 0.000000400 37 1 -0.000001560 0.000000168 -0.000000825 38 1 -0.000001539 0.000000018 -0.000000741 39 1 -0.000001511 -0.000000196 -0.000000726 40 1 0.000000134 -0.000000709 0.000000310 41 1 0.000000100 -0.000000513 0.000000293 42 1 0.000000575 -0.000000822 0.000000625 43 1 -0.000000141 -0.000000913 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000999 RMS 0.000000087 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 67 79 80 166 DE= 4.82D-11 DEPred=-1.45D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00035 0.00227 0.00290 0.00363 0.00783 Eigenvalues --- 0.01113 0.01149 0.01561 0.01667 0.01763 Eigenvalues --- 0.01864 0.01891 0.01960 0.01985 0.02078 Eigenvalues --- 0.02121 0.02136 0.02171 0.02201 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02328 0.02380 Eigenvalues --- 0.02465 0.02517 0.02559 0.02609 0.02693 Eigenvalues --- 0.03060 0.03575 0.04023 0.05288 0.05375 Eigenvalues --- 0.05651 0.05927 0.06477 0.06558 0.06991 Eigenvalues --- 0.07496 0.09204 0.09348 0.10365 0.12057 Eigenvalues --- 0.12998 0.14093 0.15105 0.15852 0.15887 Eigenvalues --- 0.15941 0.15979 0.16003 0.16019 0.16082 Eigenvalues --- 0.16506 0.17693 0.19500 0.19712 0.21235 Eigenvalues --- 0.21942 0.22293 0.22672 0.22869 0.23897 Eigenvalues --- 0.24010 0.24327 0.24382 0.24661 0.24977 Eigenvalues --- 0.25126 0.25798 0.26046 0.26935 0.28070 Eigenvalues --- 0.29178 0.29393 0.31011 0.31092 0.32570 Eigenvalues --- 0.33020 0.34328 0.34447 0.35031 0.35079 Eigenvalues --- 0.35271 0.35395 0.35402 0.35462 0.35492 Eigenvalues --- 0.35532 0.35564 0.35662 0.35748 0.35967 Eigenvalues --- 0.36051 0.36153 0.37191 0.40351 0.42704 Eigenvalues --- 0.42799 0.42975 0.46025 0.46178 0.46470 Eigenvalues --- 0.46682 0.47860 0.48386 0.48561 0.49341 Eigenvalues --- 0.50338 0.50935 0.51923 0.52962 0.54670 Eigenvalues --- 0.54919 0.56277 0.56468 0.59790 0.60703 Eigenvalues --- 0.64896 0.69995 1.34557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.86675247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.53814009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00674 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 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2.10980 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00001 -0.00001 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92955 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 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0.00001 0.00001 1.18544 D23 2.25208 0.00000 0.00000 0.00002 0.00002 2.25209 D24 0.09516 0.00000 0.00000 0.00002 0.00002 0.09518 D25 -1.97490 0.00000 0.00000 0.00002 0.00002 -1.97488 D26 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 1.15053 0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86129 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55269 D39 -0.03782 0.00000 0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 0.00000 0.00001 0.00001 2.44999 D42 -0.07580 0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00001 -0.00001 0.10076 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00001 -0.00001 -2.36221 D46 0.21143 -0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 0.00000 0.00000 -0.00000 -0.00000 -0.80303 D53 0.02728 0.00000 0.00000 0.00000 0.00000 0.02729 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00001 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00001 0.00001 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08941 0.00000 0.00000 0.00003 0.00003 -0.08938 D76 3.02495 0.00000 0.00000 0.00003 0.00003 3.02498 D77 1.24999 0.00000 0.00000 0.00003 0.00003 1.25001 D78 -1.91884 0.00000 0.00000 0.00002 0.00002 -1.91882 D79 -2.68623 0.00000 0.00000 0.00002 0.00002 -2.68620 D80 0.42813 0.00000 0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13878 -0.00000 0.00000 0.00003 0.00003 3.13881 D86 -0.00283 -0.00000 0.00000 0.00003 0.00003 -0.00280 D87 -0.00367 0.00000 0.00000 0.00003 0.00003 -0.00364 D88 3.13791 0.00000 0.00000 0.00003 0.00003 3.13794 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.265331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736403 5.274830 7.320919 2 9 0 -1.123064 7.876776 3.772130 3 9 0 3.835496 9.718893 3.966023 4 8 0 3.139519 5.676844 4.877747 5 1 0 3.375756 5.429610 3.957692 6 7 0 5.315257 7.409276 0.968787 7 7 0 4.492610 6.003549 2.517636 8 7 0 4.995971 7.113682 3.109380 9 7 0 2.017744 7.547263 8.472103 10 7 0 -0.450955 9.375548 15.436308 11 6 0 4.704421 6.230980 1.235746 12 6 0 5.476663 7.937749 2.169075 13 6 0 4.934625 7.259129 4.554446 14 6 0 3.531356 6.986397 5.059809 15 6 0 2.381318 8.044123 4.921554 16 6 0 1.045417 7.519559 4.568116 17 6 0 0.091965 8.346677 4.105589 18 6 0 0.284451 9.777055 4.191875 19 6 0 1.559813 10.217614 4.181928 20 6 0 2.589986 9.395356 4.385755 21 6 0 3.041203 7.614139 6.291960 22 6 0 2.292257 6.927068 7.364078 23 6 0 1.092801 5.481146 8.897048 24 6 0 1.334496 6.743302 9.357974 25 6 0 0.942932 7.293603 10.668788 26 6 0 0.244936 6.523202 11.605674 27 6 0 -0.115680 7.053195 12.831477 28 6 0 0.219788 8.374865 13.142177 29 6 0 0.916727 9.154808 12.215401 30 6 0 1.272207 8.614020 10.991723 31 6 0 -0.151423 8.928559 14.411424 32 1 0 4.408218 5.522842 0.475163 33 1 0 5.924559 8.892991 2.399437 34 1 0 0.838233 6.466225 4.697969 35 1 0 -0.579197 10.397453 4.425241 36 1 0 3.648578 8.419273 6.691396 37 1 0 0.584114 4.666014 9.389182 38 1 0 -0.023059 5.497347 11.381886 39 1 0 -0.656197 6.448269 13.550043 40 1 0 1.176551 10.179066 12.456471 41 1 0 1.812011 9.211792 10.268455 42 1 0 5.280234 8.255167 4.811196 43 1 0 5.595960 6.520741 5.014221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313859 0.981546 0.000000 6 N 7.596949 7.037704 4.062936 4.797408 4.076064 7 N 5.585627 6.051325 4.041461 2.740021 1.910636 8 N 5.634112 6.201947 2.977862 2.939054 2.486127 9 N 2.562875 5.662420 5.322120 4.204313 5.168033 10 N 9.352004 11.779266 12.249857 11.749687 12.726853 11 C 6.837593 6.565171 4.513865 4.002519 3.133135 12 C 6.900883 6.791900 3.015779 4.232120 3.728770 13 C 4.671128 6.139145 2.757673 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913755 15 C 3.720464 3.691866 2.415063 2.486121 2.958651 16 C 3.618590 2.337415 3.603349 2.806553 3.189199 17 C 4.741178 1.344730 3.989546 4.124539 4.394820 18 C 5.671783 2.401738 3.558695 5.043171 5.339597 19 C 5.857948 3.584032 2.339673 4.857801 5.125711 20 C 5.130549 4.058247 1.353567 3.790961 4.065442 21 C 2.869430 4.874386 3.235872 2.400579 3.214483 22 C 1.743768 5.046628 4.660756 2.909082 3.875541 23 C 1.714926 6.075679 7.056620 4.514658 5.441670 24 C 2.543135 6.206933 6.646975 4.946502 5.920775 25 C 3.989144 7.223041 7.692595 6.401177 7.377799 26 C 4.705532 8.066474 9.026009 7.372919 8.336043 27 C 6.079395 9.152315 10.065486 8.703590 9.673170 28 C 6.767376 9.478878 9.953972 9.170875 10.148371 29 C 6.299369 8.779689 8.768674 8.418920 9.386889 30 C 4.984022 7.642210 7.559871 7.035237 8.002686 31 C 8.196883 10.735218 11.208326 10.596932 11.574289 32 H 7.352855 6.856099 5.488256 4.584328 3.633549 33 H 7.406262 7.251619 2.738702 4.923624 4.573791 34 H 3.017615 2.587184 4.483211 2.439541 2.839297 35 H 6.323624 2.660104 4.490082 6.026422 6.367081 36 H 3.733662 5.620053 3.025163 3.327068 4.060253 37 H 2.444614 6.691391 8.094054 5.282511 6.154464 38 H 4.431329 8.048607 9.365091 7.234497 8.165488 39 H 6.775211 9.892733 11.078164 9.497962 10.455023 40 H 7.123122 9.273971 8.908953 9.031075 9.981136 41 H 4.918674 7.252528 6.638696 6.581631 7.521697 42 H 5.266864 6.498081 2.223528 3.351841 3.512731 43 H 4.665762 6.966126 3.798174 2.600940 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630512 6.149522 0.000000 10 N 15.697917 14.237321 13.665218 7.611653 0.000000 11 C 1.353798 1.319026 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200331 14.602172 13 C 3.608930 2.433198 1.453661 4.892776 12.324716 14 C 4.483033 2.890094 2.442431 3.774831 11.368315 15 C 4.963406 3.794775 3.314529 3.603534 10.970621 16 C 5.585594 4.287878 4.230783 4.023345 11.126609 17 C 6.164497 5.232353 5.153832 4.838816 11.390283 18 C 6.426794 5.895001 5.519400 5.128025 11.275607 19 C 5.684575 5.397176 4.753097 5.074059 11.463565 20 C 4.800759 4.314418 3.553017 4.521190 11.461346 21 C 5.792190 4.352712 3.768340 2.409350 9.945694 22 C 7.090191 5.402077 5.044536 1.299122 8.870241 23 C 9.187173 7.247655 7.169171 2.303245 7.766047 24 C 9.309589 7.570413 7.251794 1.377661 6.860226 25 C 10.640519 8.983637 8.579286 2.458656 5.385783 26 C 11.816796 10.045159 9.752334 3.743103 4.826376 27 C 13.051639 11.345193 10.984161 4.878498 3.505835 28 C 13.232067 11.694487 11.183001 5.072195 2.591197 29 C 12.201651 10.805740 10.184598 4.220038 3.506212 30 C 10.874599 9.433753 8.845832 2.835891 4.827375 31 C 14.591001 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195394 33 H 2.149284 3.226969 2.128905 7.345166 14.520332 34 H 5.902533 4.280467 4.497733 4.099266 11.199915 35 H 7.457939 6.976287 6.602813 5.589703 11.059130 36 H 6.045343 4.895752 4.043621 2.567282 9.705366 37 H 10.040531 8.017698 8.055524 3.346330 7.734262 38 H 11.856886 9.961046 9.810074 4.102910 5.626889 39 H 13.959578 12.182857 11.891056 5.843220 3.488422 40 H 12.520683 11.278813 10.552376 4.848626 3.489104 41 H 10.099783 8.806454 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124141 43 H 4.151364 2.778094 2.083263 5.080780 12.382852 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611874 1.516224 0.000000 15 C 4.719054 4.143503 2.696360 1.568593 0.000000 16 C 5.114043 5.056305 3.897941 2.589578 1.478078 17 C 5.829830 5.736923 4.983531 3.819726 2.449178 18 C 6.391360 5.868035 5.300521 4.368464 2.816441 19 C 5.870417 4.958939 4.503416 3.885668 2.438438 20 C 4.940310 3.920612 3.176359 2.672753 1.468488 21 C 5.499520 4.799414 2.594231 1.467142 1.580616 22 C 6.622652 6.176567 3.871228 2.616972 2.687316 23 C 8.503034 8.397546 6.064571 4.789232 4.902416 24 C 8.808488 8.382395 6.025022 4.833169 4.740232 25 C 10.210791 9.654780 7.302053 6.185060 5.971846 26 C 11.291936 10.882157 8.500270 7.339173 7.180167 27 C 12.584529 12.072430 9.698311 8.585113 8.353671 28 C 12.902375 12.175171 9.860207 8.844151 8.506483 29 C 11.976987 11.099681 8.855921 7.920909 7.521892 30 C 10.613107 9.796628 7.529114 6.552901 6.196924 31 C 14.298764 13.510447 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464566 4.891815 5.498688 33 H 3.151066 1.079891 2.879850 4.054639 4.431276 34 H 5.195165 5.484134 4.174892 2.766663 2.218302 35 H 7.446408 6.914757 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750710 2.174615 2.208852 37 H 9.268471 9.315108 7.001847 5.728341 5.882284 38 H 11.217462 11.003564 8.619539 7.404040 7.348673 39 H 13.432250 13.013723 10.622408 9.482050 9.285692 40 H 12.407172 11.372994 9.224486 8.393381 7.923662 41 H 9.941886 8.980691 6.798052 5.919335 5.502446 42 H 4.148823 2.668360 1.085107 2.174892 2.908682 43 H 3.893029 3.180723 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085125 3.663990 2.647631 22 C 3.118182 4.180230 4.713448 4.635757 3.879626 23 C 4.785084 5.671950 6.422377 6.699595 6.157465 24 C 4.860955 5.630475 6.082338 6.238033 5.773441 25 C 6.105716 6.701395 6.967894 7.142110 6.826908 26 C 7.152673 7.720087 8.096515 8.395808 8.116389 27 C 8.357558 8.823680 9.067648 9.361384 9.172599 28 C 8.656081 9.037536 9.059704 9.245401 9.128755 29 C 7.821225 8.191603 8.072418 8.128948 8.010057 30 C 6.520123 6.991658 6.968949 7.001966 6.781286 31 C 10.015409 10.325118 10.263972 10.451439 10.404195 32 H 5.661058 6.307462 6.994121 6.625285 5.796125 33 H 5.513212 6.101521 5.983746 4.897234 3.913720 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405512 3.727519 2.718334 37 H 5.621228 6.458006 7.295515 7.673834 7.171087 38 H 7.187381 7.815140 8.372976 8.753616 8.424271 39 H 9.204247 9.662371 9.977021 10.338290 10.159095 40 H 8.325642 8.618075 8.322320 8.283503 8.230945 41 H 5.995430 6.456617 6.291088 6.174227 5.936758 42 H 4.305099 5.236830 5.259044 4.253081 2.952704 43 H 4.680181 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342091 9.051071 9.478483 10.911178 33 H 5.010083 6.458028 8.786667 8.608780 9.785541 34 H 2.951541 3.071596 4.320584 4.694539 6.028781 35 H 4.933434 5.378251 6.852934 6.430155 7.136711 36 H 1.084755 2.125743 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148380 6.474873 6.207075 7.351747 43 H 3.058582 4.074480 6.036187 6.089155 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925683 13.247118 13.642955 12.775558 11.401227 33 H 11.073790 12.194129 12.174536 11.022707 9.774946 34 H 6.933371 8.210264 8.679287 7.984136 6.664285 35 H 8.200466 9.058902 8.984109 8.029231 7.051738 36 H 6.271363 7.330511 7.305556 6.206340 4.917100 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632431 9.740920 9.748215 8.641284 7.375091 43 H 8.490037 9.696176 9.919913 8.982791 7.668584 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069445 5.609533 6.086309 0.000000 35 H 10.102698 8.014939 6.976111 4.187845 0.000000 36 H 8.619641 6.899849 4.881128 3.960580 5.188713 37 H 6.628214 9.737436 9.759314 5.031184 7.670945 38 H 4.579060 11.772574 11.295528 6.808473 8.527323 39 H 2.673689 14.051947 13.176457 8.977353 9.943038 40 H 2.673786 13.254276 11.195601 8.607787 8.223807 41 H 4.593418 10.782264 8.884600 6.286231 6.423925 42 H 11.050825 5.198768 2.576539 4.790043 6.250702 43 H 11.275524 4.796830 3.545792 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634702 2.242910 0.000000 39 H 8.334086 4.693354 2.450718 0.000000 40 H 6.514896 6.336638 4.950989 4.298106 0.000000 41 H 4.098343 4.790089 4.290025 4.949539 2.475246 42 H 2.494871 7.476196 8.882818 10.717908 8.887735 43 H 3.195252 6.906439 8.553823 10.580878 9.396893 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011919 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815456643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000001 0.000006 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2836 2048. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000151 -0.000000673 2 9 0.000000444 0.000001832 -0.000000534 3 9 0.000001507 0.000000015 0.000000649 4 8 -0.000000443 0.000000088 -0.000000166 5 1 -0.000000325 -0.000000023 -0.000000370 6 7 0.000000798 -0.000000188 0.000000549 7 7 0.000000085 -0.000000258 0.000000124 8 7 0.000000508 -0.000000337 0.000000662 9 7 -0.000000213 -0.000000400 -0.000000080 10 7 -0.000000506 -0.000000884 -0.000000502 11 6 0.000000475 0.000000284 -0.000000046 12 6 0.000000892 -0.000000335 0.000000400 13 6 0.000000073 -0.000000660 0.000000458 14 6 0.000000257 0.000000041 0.000000116 15 6 0.000000320 -0.000000133 0.000000450 16 6 0.000000329 0.000000832 -0.000000228 17 6 0.000001177 0.000001552 -0.000000171 18 6 0.000001255 0.000001413 0.000000048 19 6 0.000001070 0.000000614 0.000000449 20 6 0.000001216 0.000000461 0.000000414 21 6 -0.000000065 -0.000000216 0.000000039 22 6 -0.000000220 -0.000000121 -0.000000029 23 6 -0.000001159 -0.000000015 -0.000000522 24 6 -0.000000708 0.000000086 -0.000000270 25 6 -0.000000700 -0.000000261 -0.000000292 26 6 -0.000001202 -0.000000097 -0.000000559 27 6 -0.000001171 -0.000000225 -0.000000495 28 6 -0.000000707 -0.000000446 -0.000000054 29 6 -0.000000225 -0.000000622 0.000000137 30 6 -0.000000218 -0.000000513 0.000000026 31 6 -0.000000838 -0.000000273 0.000000285 32 1 0.000000239 0.000000372 -0.000000005 33 1 0.000001220 -0.000000602 0.000000847 34 1 -0.000000088 0.000001062 -0.000000459 35 1 0.000001601 0.000001510 0.000000121 36 1 0.000000280 -0.000000505 0.000000392 37 1 -0.000001577 0.000000086 -0.000000792 38 1 -0.000001609 -0.000000015 -0.000000800 39 1 -0.000001572 -0.000000160 -0.000000676 40 1 0.000000172 -0.000000695 0.000000384 41 1 0.000000130 -0.000000540 0.000000258 42 1 0.000000610 -0.000000864 0.000000610 43 1 -0.000000118 -0.000001016 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000098 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 79 80 167 DE= -6.78D-11 DEPred=-1.27D-11 R= 5.35D+00 Trust test= 5.35D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00056 0.00227 0.00307 0.00345 0.00782 Eigenvalues --- 0.01084 0.01149 0.01561 0.01669 0.01759 Eigenvalues --- 0.01864 0.01889 0.01959 0.01985 0.02079 Eigenvalues --- 0.02121 0.02136 0.02171 0.02201 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02322 0.02378 Eigenvalues --- 0.02466 0.02518 0.02560 0.02602 0.02691 Eigenvalues --- 0.03059 0.03579 0.04029 0.05288 0.05375 Eigenvalues --- 0.05652 0.05919 0.06478 0.06559 0.06958 Eigenvalues --- 0.07494 0.09185 0.09323 0.10312 0.11997 Eigenvalues --- 0.12940 0.14066 0.15105 0.15851 0.15884 Eigenvalues --- 0.15940 0.15971 0.16003 0.16019 0.16076 Eigenvalues --- 0.16498 0.17693 0.19514 0.19659 0.21233 Eigenvalues --- 0.21937 0.22294 0.22665 0.22860 0.23880 Eigenvalues --- 0.23997 0.24293 0.24370 0.24657 0.24974 Eigenvalues --- 0.25104 0.25783 0.26031 0.26797 0.27960 Eigenvalues --- 0.29152 0.29258 0.30898 0.31080 0.32586 Eigenvalues --- 0.33011 0.34283 0.34424 0.35031 0.35071 Eigenvalues --- 0.35270 0.35377 0.35402 0.35453 0.35487 Eigenvalues --- 0.35532 0.35562 0.35657 0.35725 0.35967 Eigenvalues --- 0.36051 0.36154 0.36984 0.40345 0.42690 Eigenvalues --- 0.42779 0.42954 0.46015 0.46094 0.46473 Eigenvalues --- 0.46684 0.47846 0.48367 0.48481 0.49310 Eigenvalues --- 0.50159 0.50881 0.51900 0.52962 0.54372 Eigenvalues --- 0.54886 0.56274 0.56445 0.59787 0.60619 Eigenvalues --- 0.64897 0.69008 1.33870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.98485326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03872 0.96128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 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0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00001 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00001 -0.00001 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00001 0.00000 2.69839 D73 2.76924 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00003 0.00003 -0.00000 -0.08938 D76 3.02498 -0.00000 -0.00003 0.00002 -0.00000 3.02497 D77 1.25001 -0.00000 -0.00002 0.00002 -0.00000 1.25001 D78 -1.91882 -0.00000 -0.00002 0.00002 -0.00000 -1.91882 D79 -2.68620 -0.00000 -0.00002 0.00002 -0.00000 -2.68620 D80 0.42815 -0.00000 -0.00002 0.00002 -0.00000 0.42815 D81 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00109 D85 3.13881 -0.00000 -0.00003 -0.00001 -0.00004 3.13877 D86 -0.00280 -0.00000 -0.00003 -0.00001 -0.00004 -0.00284 D87 -0.00364 -0.00000 -0.00003 -0.00001 -0.00004 -0.00368 D88 3.13794 -0.00000 -0.00003 -0.00001 -0.00004 3.13790 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.478228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736410 5.274831 7.320922 2 9 0 -1.123066 7.876753 3.772123 3 9 0 3.835484 9.718896 3.966021 4 8 0 3.139526 5.676845 4.877751 5 1 0 3.375765 5.429610 3.957697 6 7 0 5.315256 7.409281 0.968788 7 7 0 4.492616 6.003552 2.517639 8 7 0 4.995972 7.113689 3.109382 9 7 0 2.017742 7.547266 8.472103 10 7 0 -0.450946 9.375545 15.436314 11 6 0 4.704425 6.230983 1.235749 12 6 0 5.476661 7.937757 2.169075 13 6 0 4.934624 7.259138 4.554447 14 6 0 3.531357 6.986401 5.059810 15 6 0 2.381313 8.044121 4.921551 16 6 0 1.045416 7.519550 4.568113 17 6 0 0.091960 8.346661 4.105582 18 6 0 0.284439 9.777041 4.191864 19 6 0 1.559799 10.217606 4.181919 20 6 0 2.589975 9.395354 4.385750 21 6 0 3.041200 7.614144 6.291959 22 6 0 2.292258 6.927071 7.364079 23 6 0 1.092808 5.481146 8.897051 24 6 0 1.334497 6.743304 9.357976 25 6 0 0.942933 7.293605 10.668789 26 6 0 0.244901 6.523216 11.605659 27 6 0 -0.115712 7.053208 12.831463 28 6 0 0.219793 8.374865 13.142180 29 6 0 0.916766 9.154796 12.215419 30 6 0 1.272244 8.614010 10.991740 31 6 0 -0.151416 8.928557 14.411428 32 1 0 4.408225 5.522842 0.475167 33 1 0 5.924552 8.893001 2.399436 34 1 0 0.838236 6.466214 4.697969 35 1 0 -0.579213 10.397434 4.425225 36 1 0 3.648571 8.419281 6.691394 37 1 0 0.584128 4.666012 9.389188 38 1 0 -0.023126 5.497373 11.381857 39 1 0 -0.656257 6.448292 13.550016 40 1 0 1.176618 10.179044 12.456502 41 1 0 1.812074 9.211772 10.268484 42 1 0 5.280229 8.255178 4.811195 43 1 0 5.595963 6.520753 5.014224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293233 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124688 4.313860 0.981546 0.000000 6 N 7.596949 7.037699 4.062937 4.797408 4.076064 7 N 5.585627 6.051322 4.041462 2.740021 1.910636 8 N 5.634112 6.201945 2.977863 2.939054 2.486128 9 N 2.562875 5.662425 5.322118 4.204312 5.168032 10 N 9.352003 11.779282 12.249857 11.749686 12.726852 11 C 6.837593 6.565167 4.513866 4.002519 3.133135 12 C 6.900883 6.791898 3.015781 4.232121 3.728771 13 C 4.671128 6.139144 2.757674 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913755 15 C 3.720463 3.691866 2.415062 2.486121 2.958651 16 C 3.618590 2.337415 3.603349 2.806552 3.189198 17 C 4.741178 1.344730 3.989546 4.124539 4.394818 18 C 5.671783 2.401738 3.558695 5.043170 5.339596 19 C 5.857949 3.584033 2.339672 4.857801 5.125711 20 C 5.130548 4.058246 1.353567 3.790960 4.065442 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046630 4.660755 2.909081 3.875541 23 C 1.714926 6.075683 7.056618 4.514657 5.441670 24 C 2.543135 6.206937 6.646974 4.946501 5.920775 25 C 3.989144 7.223048 7.692594 6.401176 7.377799 26 C 4.705532 8.066454 9.026003 7.372920 8.336043 27 C 6.079395 9.152302 10.065481 8.703590 9.673169 28 C 6.767376 9.478890 9.953971 9.170874 10.148370 29 C 6.299369 8.779724 8.768677 8.418918 9.386888 30 C 4.984021 7.642246 7.559875 7.035236 8.002685 31 C 8.196882 10.735233 11.208325 10.596931 11.574288 32 H 7.352855 6.856092 5.488257 4.584328 3.633550 33 H 7.406262 7.251617 2.738703 4.923624 4.573792 34 H 3.017614 2.587184 4.483212 2.439541 2.839296 35 H 6.323625 2.660104 4.490082 6.026422 6.367080 36 H 3.733662 5.620053 3.025160 3.327068 4.060253 37 H 2.444614 6.691397 8.094054 5.282510 6.154463 38 H 4.431329 8.048563 9.365081 7.234498 8.165488 39 H 6.775211 9.892705 11.078157 9.497962 10.455023 40 H 7.123121 9.274025 8.908961 9.031073 9.981135 41 H 4.918674 7.252588 6.638705 6.581629 7.521696 42 H 5.266864 6.498082 2.223529 3.351841 3.512731 43 H 4.665761 6.966125 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630512 6.149522 0.000000 10 N 15.697917 14.237320 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200331 14.602171 13 C 3.608930 2.433198 1.453661 4.892775 12.324714 14 C 4.483033 2.890094 2.442431 3.774830 11.368315 15 C 4.963404 3.794774 3.314529 3.603535 10.970625 16 C 5.585592 4.287876 4.230782 4.023347 11.126617 17 C 6.164493 5.232350 5.153830 4.838820 11.390296 18 C 6.426790 5.894998 5.519398 5.128029 11.275622 19 C 5.684572 5.397175 4.753096 5.074062 11.463576 20 C 4.800758 4.314418 3.553017 4.521190 11.461351 21 C 5.792189 4.352712 3.768340 2.409350 9.945695 22 C 7.090190 5.402077 5.044536 1.299122 8.870241 23 C 9.187172 7.247655 7.169170 2.303245 7.766046 24 C 9.309589 7.570413 7.251793 1.377661 6.860226 25 C 10.640518 8.983637 8.579285 2.458656 5.385783 26 C 11.816795 10.045160 9.752336 3.743103 4.826375 27 C 13.051638 11.345194 10.984163 4.878497 3.505835 28 C 13.232066 11.694486 11.183000 5.072195 2.591197 29 C 12.201650 10.805738 10.184594 4.220038 3.506213 30 C 10.874598 9.433751 8.845828 2.835891 4.827376 31 C 14.591000 13.099042 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345165 14.520331 34 H 5.902532 4.280466 4.497733 4.099267 11.199921 35 H 7.457935 6.976284 6.602811 5.589710 11.059149 36 H 6.045342 4.895752 4.043621 2.567282 9.705365 37 H 10.040530 8.017698 8.055524 3.346330 7.734262 38 H 11.856885 9.961048 9.810079 4.102910 5.626888 39 H 13.959577 12.182858 11.891060 5.843220 3.488421 40 H 12.520683 11.278811 10.552371 4.848627 3.489105 41 H 10.099783 8.806451 8.111221 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124138 43 H 4.151365 2.778094 2.083263 5.080780 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611874 1.516224 0.000000 15 C 4.719053 4.143503 2.696361 1.568594 0.000000 16 C 5.114040 5.056304 3.897941 2.589578 1.478078 17 C 5.829826 5.736921 4.983531 3.819726 2.449178 18 C 6.391355 5.868033 5.300521 4.368464 2.816441 19 C 5.870414 4.958938 4.503416 3.885668 2.438438 20 C 4.940309 3.920611 3.176359 2.672754 1.468488 21 C 5.499519 4.799413 2.594231 1.467142 1.580616 22 C 6.622652 6.176567 3.871227 2.616972 2.687316 23 C 8.503034 8.397545 6.064571 4.789231 4.902416 24 C 8.808488 8.382394 6.025022 4.833169 4.740233 25 C 10.210791 9.654780 7.302053 6.185060 5.971847 26 C 11.291935 10.882158 8.500275 7.339174 7.180160 27 C 12.584529 12.072430 9.698314 8.585113 8.353666 28 C 12.902374 12.175170 9.860205 8.844150 8.506486 29 C 11.976987 11.099679 8.855914 7.920907 7.521902 30 C 10.613107 9.796625 7.529107 6.552900 6.196935 31 C 14.298763 13.510446 11.216722 10.236580 9.861780 32 H 1.080594 3.137306 4.464566 4.891815 5.498687 33 H 3.151066 1.079891 2.879850 4.054639 4.431276 34 H 5.195164 5.484134 4.174892 2.766663 2.218302 35 H 7.446403 6.914755 6.345708 5.379092 3.814334 36 H 5.972231 4.901545 2.750710 2.174615 2.208852 37 H 9.268471 9.315108 7.001846 5.728340 5.882285 38 H 11.217461 11.003566 8.619549 7.404041 7.348659 39 H 13.432249 13.013724 10.622415 9.482051 9.285683 40 H 12.407172 11.372990 9.224475 8.393380 7.923678 41 H 9.941886 8.980687 6.798038 5.919332 5.502466 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180724 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743640 4.085126 3.663991 2.647630 22 C 3.118183 4.180232 4.713450 4.635758 3.879626 23 C 4.785085 5.671953 6.422380 6.699597 6.157465 24 C 4.860957 5.630478 6.082342 6.238036 5.773441 25 C 6.105719 6.701401 6.967900 7.142114 6.826909 26 C 7.152661 7.720071 8.096499 8.395796 8.116381 27 C 8.357550 8.823670 9.067638 9.361376 9.172593 28 C 8.656087 9.037546 9.059715 9.245409 9.128758 29 C 7.821245 8.191633 8.072451 8.128972 8.010070 30 C 6.520144 6.991689 6.968983 7.001990 6.781299 31 C 10.015416 10.325130 10.263985 10.451448 10.404199 32 H 5.661055 6.307457 6.994116 6.625281 5.796123 33 H 5.513212 6.101520 5.983745 4.897234 3.913720 34 H 1.081343 2.108063 3.394762 3.854854 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405513 3.727520 2.718333 37 H 5.621230 6.458011 7.295520 7.673838 7.171088 38 H 7.187355 7.815104 8.372941 8.753591 8.424254 39 H 9.204231 9.662348 9.976998 10.338273 10.159084 40 H 8.325671 8.618119 8.322370 8.283540 8.230965 41 H 5.995466 6.456668 6.291145 6.174270 5.936783 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211226 4.269046 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330669 7.342090 9.051070 9.478482 10.911178 33 H 5.010083 6.458028 8.786667 8.608779 9.785541 34 H 2.951541 3.071597 4.320585 4.694540 6.028783 35 H 4.933436 5.378255 6.852939 6.430161 7.136720 36 H 1.084755 2.125742 4.475432 3.908260 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650090 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759862 4.148380 6.474872 6.207075 7.351746 43 H 3.058582 4.074479 6.036186 6.089154 7.363566 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925681 13.247116 13.642955 12.775559 11.401228 33 H 11.073792 12.194130 12.174535 11.022704 9.774943 34 H 6.933359 8.210255 8.679292 7.984152 6.664303 35 H 8.200449 9.058891 8.984125 8.029273 7.051781 36 H 6.271366 7.330513 7.305555 6.206335 4.917095 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632436 9.740924 9.748212 8.641276 7.375082 43 H 8.490046 9.696183 9.919910 8.982777 7.668570 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461301 4.166537 0.000000 34 H 10.069450 5.609531 6.086309 0.000000 35 H 10.102716 8.014933 6.976109 4.187845 0.000000 36 H 8.619640 6.899849 4.881128 3.960580 5.188715 37 H 6.628213 9.737436 9.759314 5.031186 7.670951 38 H 4.579060 11.772570 11.295532 6.808446 8.527283 39 H 2.673688 14.051944 13.176460 8.977336 9.943011 40 H 2.673785 13.254279 11.195596 8.607813 8.223871 41 H 4.593419 10.782266 8.884594 6.286261 6.423996 42 H 11.050823 5.198768 2.576539 4.790043 6.250704 43 H 11.275520 4.796831 3.545793 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634707 2.242910 0.000000 39 H 8.334089 4.693354 2.450718 0.000000 40 H 6.514890 6.336638 4.950989 4.298106 0.000000 41 H 4.098333 4.790088 4.290025 4.949539 2.475246 42 H 2.494872 7.476195 8.882829 10.717915 8.887722 43 H 3.195253 6.906437 8.553842 10.580891 9.396872 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011893 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814198605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000026 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3207. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2220 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3207. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001040 0.000000033 -0.000000548 2 9 0.000000659 0.000001922 -0.000000441 3 9 0.000001240 -0.000000125 0.000000717 4 8 -0.000000383 -0.000000019 -0.000000325 5 1 -0.000000383 0.000000048 -0.000000198 6 7 0.000000909 -0.000000009 0.000000344 7 7 0.000000050 -0.000000038 0.000000243 8 7 0.000000473 -0.000000469 0.000000379 9 7 -0.000000236 -0.000000220 0.000000109 10 7 -0.000000523 -0.000000829 -0.000000554 11 6 0.000000424 0.000000167 0.000000224 12 6 0.000000856 -0.000000462 0.000000665 13 6 0.000000141 -0.000000638 0.000000291 14 6 0.000000173 -0.000000126 -0.000000036 15 6 0.000000537 0.000000294 0.000000320 16 6 0.000000366 0.000000844 -0.000000195 17 6 0.000000678 0.000001269 -0.000000272 18 6 0.000001336 0.000001520 0.000000040 19 6 0.000001516 0.000000420 0.000000513 20 6 0.000001166 0.000000610 0.000000292 21 6 -0.000000023 -0.000000133 0.000000093 22 6 -0.000000292 -0.000000277 -0.000000054 23 6 -0.000001119 0.000000111 -0.000000620 24 6 -0.000000731 -0.000000179 -0.000000315 25 6 -0.000000694 -0.000000223 -0.000000267 26 6 -0.000001095 -0.000000136 -0.000000514 27 6 -0.000001086 -0.000000248 -0.000000444 28 6 -0.000000700 -0.000000445 -0.000000139 29 6 -0.000000335 -0.000000549 0.000000094 30 6 -0.000000321 -0.000000500 -0.000000014 31 6 -0.000000864 -0.000000339 0.000000411 32 1 0.000000220 0.000000376 -0.000000058 33 1 0.000001241 -0.000000602 0.000000824 34 1 -0.000000104 0.000000954 -0.000000458 35 1 0.000001511 0.000001564 0.000000169 36 1 0.000000329 -0.000000481 0.000000432 37 1 -0.000001550 0.000000160 -0.000000845 38 1 -0.000001469 -0.000000046 -0.000000739 39 1 -0.000001453 -0.000000192 -0.000000623 40 1 0.000000041 -0.000000664 0.000000329 41 1 0.000000034 -0.000000495 0.000000196 42 1 0.000000608 -0.000000827 0.000000628 43 1 -0.000000109 -0.000001023 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000654 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 0.000000108 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 79 80 168 DE= 6.05D-11 DEPred=-4.48D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00011 0.00226 0.00295 0.00360 0.00775 Eigenvalues --- 0.01147 0.01186 0.01560 0.01666 0.01779 Eigenvalues --- 0.01866 0.01898 0.01967 0.01985 0.02081 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02237 0.02333 0.02382 Eigenvalues --- 0.02463 0.02518 0.02560 0.02615 0.02714 Eigenvalues --- 0.03074 0.03576 0.04024 0.05287 0.05397 Eigenvalues --- 0.05649 0.05925 0.06475 0.06558 0.06966 Eigenvalues --- 0.07495 0.09223 0.09376 0.10477 0.12147 Eigenvalues --- 0.13003 0.14305 0.15126 0.15849 0.15894 Eigenvalues --- 0.15942 0.15992 0.16005 0.16018 0.16079 Eigenvalues --- 0.16547 0.17695 0.19458 0.19670 0.21230 Eigenvalues --- 0.21939 0.22293 0.22660 0.22870 0.23885 Eigenvalues --- 0.24016 0.24300 0.24429 0.24653 0.24975 Eigenvalues --- 0.25123 0.25806 0.26033 0.26852 0.28066 Eigenvalues --- 0.29178 0.29588 0.31029 0.31223 0.32581 Eigenvalues --- 0.33006 0.34369 0.34498 0.35020 0.35075 Eigenvalues --- 0.35271 0.35399 0.35412 0.35469 0.35488 Eigenvalues --- 0.35548 0.35579 0.35658 0.35745 0.35968 Eigenvalues --- 0.36050 0.36151 0.37300 0.40366 0.42720 Eigenvalues --- 0.42830 0.42995 0.46020 0.46314 0.46435 Eigenvalues --- 0.46745 0.47865 0.48427 0.48816 0.49325 Eigenvalues --- 0.50344 0.50935 0.51941 0.52961 0.54635 Eigenvalues --- 0.55318 0.56259 0.56467 0.59852 0.60722 Eigenvalues --- 0.64895 0.70256 1.35193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.11655709D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37725 0.62275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 -0.00003 -0.00003 -0.08941 D76 3.02497 -0.00000 0.00000 -0.00003 -0.00003 3.02495 D77 1.25001 0.00000 0.00000 -0.00003 -0.00003 1.24998 D78 -1.91882 0.00000 0.00000 -0.00002 -0.00002 -1.91885 D79 -2.68620 0.00000 0.00000 -0.00003 -0.00002 -2.68623 D80 0.42815 0.00000 0.00000 -0.00002 -0.00002 0.42813 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13877 0.00000 0.00002 0.00000 0.00002 3.13879 D86 -0.00284 0.00000 0.00002 0.00000 0.00002 -0.00281 D87 -0.00368 0.00000 0.00002 -0.00000 0.00002 -0.00365 D88 3.13790 0.00000 0.00002 -0.00000 0.00002 3.13793 D89 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.904277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736359 5.274847 7.320905 2 9 0 -1.123061 7.876749 3.772065 3 9 0 3.835482 9.718903 3.966027 4 8 0 3.139519 5.676850 4.877753 5 1 0 3.375771 5.429609 3.957704 6 7 0 5.315271 7.409275 0.968804 7 7 0 4.492641 6.003542 2.517657 8 7 0 4.995981 7.113687 3.109398 9 7 0 2.017730 7.547269 8.472103 10 7 0 -0.450891 9.375526 15.436343 11 6 0 4.704454 6.230970 1.235767 12 6 0 5.476663 7.937757 2.169090 13 6 0 4.934619 7.259143 4.554462 14 6 0 3.531347 6.986407 5.059812 15 6 0 2.381303 8.044124 4.921541 16 6 0 1.045411 7.519551 4.568085 17 6 0 0.091960 8.346660 4.105541 18 6 0 0.284433 9.777040 4.191826 19 6 0 1.559793 10.217607 4.181899 20 6 0 2.589969 9.395358 4.385742 21 6 0 3.041177 7.614152 6.291955 22 6 0 2.292231 6.927079 7.364072 23 6 0 1.092766 5.481159 8.897038 24 6 0 1.334478 6.743310 9.357972 25 6 0 0.942929 7.293605 10.668793 26 6 0 0.244916 6.523211 11.605672 27 6 0 -0.115682 7.053199 12.831482 28 6 0 0.219819 8.374856 13.142196 29 6 0 0.916774 9.154794 12.215427 30 6 0 1.272237 8.614011 10.991741 31 6 0 -0.151374 8.928544 14.411452 32 1 0 4.408267 5.522823 0.475186 33 1 0 5.924542 8.893008 2.399449 34 1 0 0.838232 6.466214 4.697937 35 1 0 -0.579222 10.397431 4.425180 36 1 0 3.648543 8.419291 6.691393 37 1 0 0.584076 4.666029 9.389170 38 1 0 -0.023106 5.497366 11.381872 39 1 0 -0.656213 6.448278 13.550043 40 1 0 1.176623 10.179042 12.456508 41 1 0 1.812053 9.211778 10.268478 42 1 0 5.280221 8.255183 4.811209 43 1 0 5.595954 6.520760 5.014248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247898 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845954 4.922569 4.201643 0.000000 5 H 3.744695 5.124689 4.313867 0.981547 0.000000 6 N 7.596945 7.037678 4.062943 4.797403 4.076059 7 N 5.585631 6.051326 4.041478 2.740022 1.910636 8 N 5.634115 6.201940 2.977872 2.939053 2.486126 9 N 2.562875 5.662463 5.322118 4.204311 5.168032 10 N 9.352003 11.779369 12.249859 11.749684 12.726852 11 C 6.837592 6.565159 4.513880 4.002516 3.133132 12 C 6.900881 6.791878 3.015782 4.232116 3.728766 13 C 4.671135 6.139142 2.757677 2.414654 2.476554 14 C 3.356182 4.910653 2.958953 1.378990 1.913757 15 C 3.720456 3.691866 2.415063 2.486121 2.958655 16 C 3.618579 2.337415 3.603349 2.806551 3.189200 17 C 4.741165 1.344730 3.989546 4.124538 4.394821 18 C 5.671768 2.401738 3.558696 5.043170 5.339601 19 C 5.857935 3.584032 2.339673 4.857800 5.125716 20 C 5.130540 4.058246 1.353568 3.790961 4.065448 21 C 2.869431 4.874390 3.235868 2.400578 3.214484 22 C 1.743768 5.046643 4.660753 2.909081 3.875541 23 C 1.714927 6.075697 7.056617 4.514659 5.441672 24 C 2.543135 6.206975 6.646974 4.946501 5.920776 25 C 3.989144 7.223104 7.692594 6.401176 7.377799 26 C 4.705533 8.066525 9.026006 7.372919 8.336044 27 C 6.079395 9.152381 10.065484 8.703590 9.673170 28 C 6.767377 9.478966 9.953973 9.170873 10.148370 29 C 6.299369 8.779789 8.768676 8.418916 9.386887 30 C 4.984021 7.642299 7.559873 7.035234 8.002684 31 C 8.196883 10.735316 11.208327 10.596929 11.574288 32 H 7.352853 6.856089 5.488273 4.584326 3.633547 33 H 7.406260 7.251590 2.738693 4.923618 4.573786 34 H 3.017607 2.587183 4.483212 2.439539 2.839296 35 H 6.323607 2.660105 4.490082 6.026421 6.367084 36 H 3.733666 5.620056 3.025155 3.327068 4.060254 37 H 2.444615 6.691406 8.094052 5.282512 6.154466 38 H 4.431330 8.048635 9.365086 7.234499 8.165490 39 H 6.775212 9.892792 11.078162 9.497962 10.455025 40 H 7.123121 9.274085 8.908958 9.031070 9.981134 41 H 4.918673 7.252626 6.638700 6.581626 7.521695 42 H 5.266871 6.498081 2.223529 3.351841 3.512730 43 H 4.665773 6.966123 3.798177 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197092 6.630513 6.149518 0.000000 10 N 15.697912 14.237318 13.665208 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200325 14.602160 13 C 3.608930 2.433197 1.453661 4.892767 12.324696 14 C 4.483029 2.890097 2.442430 3.774829 11.368312 15 C 4.963399 3.794784 3.314531 3.603546 10.970643 16 C 5.585579 4.287882 4.230780 4.023373 11.126661 17 C 6.164478 5.232358 5.153828 4.838851 11.390361 18 C 6.426781 5.895010 5.519401 5.128057 11.275685 19 C 5.684569 5.397189 4.753101 5.074078 11.463615 20 C 4.800756 4.314432 3.553023 4.521199 11.461370 21 C 5.792186 4.352716 3.768341 2.409349 9.945693 22 C 7.090186 5.402080 5.044536 1.299122 8.870240 23 C 9.187169 7.247657 7.169171 2.303245 7.766046 24 C 9.309585 7.570414 7.251791 1.377661 6.860225 25 C 10.640514 8.983637 8.579280 2.458656 5.385783 26 C 11.816791 10.045159 9.752330 3.743103 4.826375 27 C 13.051635 11.345193 10.984155 4.878497 3.505834 28 C 13.232062 11.694485 11.182992 5.072194 2.591197 29 C 12.201645 10.805737 10.184587 4.220037 3.506213 30 C 10.874593 9.433751 8.845823 2.835891 4.827376 31 C 14.590996 13.099041 12.550912 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345156 14.520316 34 H 5.902514 4.280466 4.497728 4.099296 11.199969 35 H 7.457926 6.976296 6.602814 5.589738 11.059225 36 H 6.045341 4.895756 4.043623 2.567275 9.705353 37 H 10.040527 8.017700 8.055525 3.346330 7.734263 38 H 11.856882 9.961049 9.810074 4.102910 5.626888 39 H 13.959574 12.182857 11.891052 5.843220 3.488420 40 H 12.520677 11.278809 10.552363 4.848626 3.489105 41 H 10.099777 8.806450 8.111215 2.457612 5.643984 42 H 3.934573 3.309162 2.068808 4.954506 12.124120 43 H 4.151368 2.778088 2.083262 5.080765 12.382814 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719056 4.143496 2.696362 1.568594 0.000000 16 C 5.114037 5.056290 3.897940 2.589578 1.478078 17 C 5.829824 5.736904 4.983530 3.819726 2.449178 18 C 6.391360 5.868021 5.300523 4.368465 2.816442 19 C 5.870422 4.958930 4.503417 3.885668 2.438438 20 C 4.940318 3.920606 3.176361 2.672754 1.468488 21 C 5.499520 4.799410 2.594232 1.467143 1.580615 22 C 6.622651 6.176562 3.871226 2.616972 2.687319 23 C 8.503034 8.397542 6.064572 4.789233 4.902417 24 C 8.808488 8.382389 6.025016 4.833168 4.740241 25 C 10.210791 9.654773 7.302042 6.185059 5.971859 26 C 11.291935 10.882150 8.500263 7.339173 7.180176 27 C 12.584529 12.072422 9.698300 8.585112 8.353683 28 C 12.902374 12.175161 9.860190 8.844148 8.506501 29 C 11.976986 11.099669 8.855900 7.920904 7.521915 30 C 10.613107 9.796617 7.529095 6.552897 6.196945 31 C 14.298764 13.510436 11.216705 10.236577 9.861798 32 H 1.080594 3.137306 4.464565 4.891815 5.498692 33 H 3.151066 1.079891 2.879851 4.054632 4.431263 34 H 5.195154 5.484118 4.174890 2.766663 2.218302 35 H 7.446408 6.914744 6.345708 5.379091 3.814333 36 H 5.972232 4.901544 2.750712 2.174615 2.208851 37 H 9.268471 9.315105 7.001848 5.728343 5.882284 38 H 11.217462 11.003560 8.619537 7.404041 7.348676 39 H 13.432251 13.013716 10.622400 9.482049 9.285702 40 H 12.407171 11.372980 9.224461 8.393376 7.923689 41 H 9.941885 8.980679 6.798028 5.919329 5.502472 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893028 3.180729 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663989 2.647628 22 C 3.118193 4.180243 4.713457 4.635760 3.879627 23 C 4.785093 5.671962 6.422384 6.699596 6.157464 24 C 4.860980 5.630508 6.082366 6.238048 5.773448 25 C 6.105751 6.701444 6.967938 7.142136 6.826920 26 C 7.152699 7.720125 8.096547 8.395825 8.116397 27 C 8.357592 8.823729 9.067693 9.361409 9.172611 28 C 8.656127 9.037604 9.059769 9.245442 9.128775 29 C 7.821279 8.191682 8.072497 8.128999 8.010083 30 C 6.520173 6.991730 6.969020 7.002012 6.781309 31 C 10.015459 10.325192 10.264045 10.451485 10.404217 32 H 5.661055 6.307458 6.994125 6.625294 5.796135 33 H 5.513192 6.101496 5.983724 4.897216 3.913705 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397862 4.405513 3.727516 2.718329 37 H 5.621235 6.458015 7.295519 7.673834 7.171085 38 H 7.187395 7.815159 8.372989 8.753620 8.424271 39 H 9.204277 9.662413 9.977058 10.338310 10.159104 40 H 8.325703 8.618165 8.322414 8.283566 8.230977 41 H 5.995486 6.456698 6.291172 6.174284 5.936788 42 H 4.305100 5.236830 5.259047 4.253084 2.952707 43 H 4.680180 5.869719 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342091 9.051070 9.478484 10.911180 33 H 5.010077 6.458022 8.786662 8.608771 9.785530 34 H 2.951545 3.071610 4.320599 4.694569 6.028819 35 H 4.933435 5.378259 6.852940 6.430186 7.136763 36 H 1.084755 2.125741 4.475431 3.908255 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039274 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207069 7.351736 43 H 3.058582 4.074476 6.036185 6.089142 7.363546 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247121 13.642959 12.775562 11.401231 33 H 11.073781 12.194118 12.174521 11.022690 9.774930 34 H 6.933403 8.210302 8.679336 7.984190 6.664336 35 H 8.200503 9.058955 8.984188 8.029327 7.051823 36 H 6.271357 7.330504 7.305544 6.206325 4.917086 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740909 9.748197 8.641262 7.375071 43 H 8.490022 9.696155 9.919882 8.982752 7.668550 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461286 4.166536 0.000000 34 H 10.069497 5.609524 6.086289 0.000000 35 H 10.102787 8.014943 6.976089 4.187844 0.000000 36 H 8.619629 6.899851 4.881124 3.960584 5.188714 37 H 6.628215 9.737436 9.759310 5.031197 7.670947 38 H 4.579060 11.772574 11.295522 6.808492 8.527336 39 H 2.673688 14.051950 13.176448 8.977387 9.943081 40 H 2.673785 13.254281 11.195582 8.607847 8.223923 41 H 4.593419 10.782267 8.884582 6.286285 6.424025 42 H 11.050805 5.198769 2.576540 4.790043 6.250705 43 H 11.275489 4.796828 3.545801 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634700 2.242911 0.000000 39 H 8.334080 4.693355 2.450719 0.000000 40 H 6.514879 6.336639 4.950989 4.298106 0.000000 41 H 4.098325 4.790088 4.290025 4.949539 2.475246 42 H 2.494875 7.476198 8.882817 10.717899 8.887707 43 H 3.195254 6.906439 8.553818 10.580862 9.396848 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011877 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805458899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000042 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000846 0.000000041 -0.000000525 2 9 0.000000673 0.000001922 -0.000000420 3 9 0.000001255 -0.000000149 0.000000713 4 8 -0.000000398 -0.000000066 -0.000000252 5 1 -0.000000402 0.000000150 -0.000000185 6 7 0.000000878 -0.000000091 0.000000569 7 7 -0.000000140 -0.000000187 0.000000062 8 7 0.000000427 -0.000000358 0.000000294 9 7 -0.000000359 -0.000000237 -0.000000168 10 7 -0.000000821 -0.000000400 0.000000261 11 6 0.000000491 0.000000319 0.000000203 12 6 0.000000995 -0.000000453 0.000000340 13 6 0.000000282 -0.000000654 0.000000467 14 6 0.000000005 -0.000000188 0.000000149 15 6 0.000000594 0.000000396 0.000000002 16 6 0.000000272 0.000000964 -0.000000247 17 6 0.000000699 0.000001366 -0.000000146 18 6 0.000001286 0.000001108 0.000000249 19 6 0.000001575 0.000000934 0.000000378 20 6 0.000001128 0.000000227 0.000000340 21 6 0.000000081 -0.000000326 0.000000257 22 6 -0.000000360 -0.000000094 -0.000000044 23 6 -0.000001137 0.000000001 -0.000000604 24 6 -0.000000685 -0.000000087 -0.000000276 25 6 -0.000000703 -0.000000233 -0.000000246 26 6 -0.000001201 -0.000000194 -0.000000485 27 6 -0.000001193 -0.000000101 -0.000000407 28 6 -0.000000728 -0.000000364 -0.000000106 29 6 -0.000000294 -0.000000599 0.000000202 30 6 -0.000000229 -0.000000416 0.000000093 31 6 -0.000000504 -0.000000925 -0.000000656 32 1 0.000000191 0.000000392 -0.000000002 33 1 0.000001253 -0.000000619 0.000000893 34 1 -0.000000086 0.000000930 -0.000000409 35 1 0.000001503 0.000001586 0.000000071 36 1 0.000000371 -0.000000545 0.000000376 37 1 -0.000001555 0.000000123 -0.000000820 38 1 -0.000001554 -0.000000008 -0.000000768 39 1 -0.000001539 -0.000000179 -0.000000726 40 1 0.000000136 -0.000000722 0.000000319 41 1 0.000000130 -0.000000532 0.000000271 42 1 0.000000603 -0.000000751 0.000000630 43 1 -0.000000093 -0.000000984 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000082 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 79 80 169 DE= -6.23D-11 DEPred=-1.90D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00042 0.00226 0.00284 0.00364 0.00791 Eigenvalues --- 0.01086 0.01151 0.01561 0.01667 0.01760 Eigenvalues --- 0.01865 0.01889 0.01957 0.01986 0.02079 Eigenvalues --- 0.02121 0.02137 0.02171 0.02201 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02323 0.02379 Eigenvalues --- 0.02465 0.02513 0.02558 0.02602 0.02691 Eigenvalues --- 0.03061 0.03576 0.04030 0.05288 0.05379 Eigenvalues --- 0.05652 0.05926 0.06478 0.06558 0.06983 Eigenvalues --- 0.07496 0.09198 0.09350 0.10345 0.12018 Eigenvalues --- 0.12991 0.14099 0.15110 0.15853 0.15884 Eigenvalues --- 0.15942 0.15978 0.16003 0.16019 0.16080 Eigenvalues --- 0.16505 0.17694 0.19522 0.19711 0.21238 Eigenvalues --- 0.21938 0.22293 0.22675 0.22864 0.23893 Eigenvalues --- 0.24001 0.24312 0.24382 0.24660 0.24978 Eigenvalues --- 0.25119 0.25789 0.26040 0.26909 0.28033 Eigenvalues --- 0.29181 0.29311 0.30969 0.31090 0.32578 Eigenvalues --- 0.33016 0.34327 0.34437 0.35038 0.35076 Eigenvalues --- 0.35269 0.35390 0.35403 0.35459 0.35491 Eigenvalues --- 0.35534 0.35563 0.35663 0.35739 0.35968 Eigenvalues --- 0.36051 0.36154 0.37092 0.40367 0.42698 Eigenvalues --- 0.42797 0.42944 0.46024 0.46152 0.46492 Eigenvalues --- 0.46699 0.47853 0.48419 0.48553 0.49334 Eigenvalues --- 0.50297 0.50900 0.51925 0.52961 0.54614 Eigenvalues --- 0.54954 0.56285 0.56461 0.59801 0.60654 Eigenvalues --- 0.64897 0.69658 1.34318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.43671972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81507 0.18493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 -0.00000 -0.00000 2.45498 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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-2.52422 -0.00000 -0.00000 0.00001 0.00001 -2.52422 D56 0.48890 0.00000 -0.00000 0.00001 0.00001 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18739 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00001 0.00006 0.00006 -0.08935 D76 3.02495 0.00000 0.00000 0.00006 0.00006 3.02501 D77 1.24998 0.00000 0.00000 0.00005 0.00006 1.25004 D78 -1.91885 0.00000 0.00000 0.00005 0.00005 -1.91879 D79 -2.68623 0.00000 0.00000 0.00005 0.00005 -2.68618 D80 0.42813 0.00000 0.00000 0.00005 0.00005 0.42818 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D85 3.13879 -0.00000 -0.00000 -0.00001 -0.00001 3.13878 D86 -0.00281 -0.00000 -0.00000 -0.00000 -0.00001 -0.00282 D87 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00366 D88 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D89 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.989537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736471 5.274805 7.320940 2 9 0 -1.123069 7.876796 3.772207 3 9 0 3.835503 9.718885 3.966015 4 8 0 3.139529 5.676837 4.877741 5 1 0 3.375751 5.429608 3.957681 6 7 0 5.315222 7.409283 0.968762 7 7 0 4.492578 6.003556 2.517614 8 7 0 4.995961 7.113680 3.109358 9 7 0 2.017767 7.547254 8.472105 10 7 0 -0.451046 9.375581 15.436258 11 6 0 4.704376 6.230993 1.235723 12 6 0 5.476651 7.937747 2.169051 13 6 0 4.934634 7.259120 4.554425 14 6 0 3.531371 6.986389 5.059805 15 6 0 2.381335 8.044118 4.921569 16 6 0 1.045426 7.519563 4.568149 17 6 0 0.091969 8.346688 4.105646 18 6 0 0.284463 9.777066 4.191940 19 6 0 1.559827 10.217616 4.181972 20 6 0 2.590000 9.395353 4.385772 21 6 0 3.041234 7.614127 6.291965 22 6 0 2.292296 6.927053 7.364087 23 6 0 1.092859 5.481124 8.897065 24 6 0 1.334527 6.743290 9.357980 25 6 0 0.942942 7.293599 10.668784 26 6 0 0.244929 6.523203 11.605663 27 6 0 -0.115711 7.053206 12.831454 28 6 0 0.219747 8.374879 13.142150 29 6 0 0.916703 9.154816 12.215382 30 6 0 1.272208 8.614019 10.991715 31 6 0 -0.151492 8.928582 14.411385 32 1 0 4.408153 5.522863 0.475139 33 1 0 5.924561 8.892982 2.399413 34 1 0 0.838239 6.466228 4.698000 35 1 0 -0.579177 10.397465 4.425329 36 1 0 3.648615 8.419258 6.691398 37 1 0 0.584184 4.665988 9.389205 38 1 0 -0.023062 5.497347 11.381877 39 1 0 -0.656243 6.448285 13.550014 40 1 0 1.176520 10.179076 12.456448 41 1 0 1.812024 9.211787 10.268452 42 1 0 5.280249 8.255156 4.811175 43 1 0 5.595973 6.520727 5.014188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247936 0.000000 3 F 5.950740 5.293230 0.000000 4 O 2.845949 4.922577 4.201640 0.000000 5 H 3.744692 5.124696 4.313854 0.981547 0.000000 6 N 7.596949 7.037718 4.062925 4.797409 4.076064 7 N 5.585620 6.051325 4.041446 2.740016 1.910631 8 N 5.634107 6.201955 2.977854 2.939054 2.486127 9 N 2.562875 5.662375 5.322123 4.204314 5.168033 10 N 9.352004 11.779137 12.249850 11.749690 12.726854 11 C 6.837590 6.565176 4.513848 4.002516 3.133133 12 C 6.900882 6.791917 3.015775 4.232122 3.728771 13 C 4.671119 6.139149 2.757673 2.414654 2.476556 14 C 3.356177 4.910656 2.958953 1.378990 1.913756 15 C 3.720474 3.691866 2.415063 2.486121 2.958649 16 C 3.618610 2.337415 3.603347 2.806556 3.189200 17 C 4.741199 1.344730 3.989545 4.124543 4.394823 18 C 5.671801 2.401738 3.558695 5.043174 5.339600 19 C 5.857961 3.584031 2.339673 4.857801 5.125710 20 C 5.130560 4.058246 1.353567 3.790960 4.065440 21 C 2.869430 4.874381 3.235879 2.400580 3.214484 22 C 1.743768 5.046616 4.660762 2.909082 3.875541 23 C 1.714927 6.075668 7.056626 4.514657 5.441669 24 C 2.543135 6.206889 6.646979 4.946503 5.920775 25 C 3.989145 7.222970 7.692596 6.401179 7.377799 26 C 4.705533 8.066390 9.026008 7.372921 8.336043 27 C 6.079396 9.152214 10.065483 8.703593 9.673170 28 C 6.767377 9.478769 9.953969 9.170878 10.148372 29 C 6.299370 8.779590 8.768673 8.418923 9.386890 30 C 4.984022 7.642129 7.559872 7.035239 8.002686 31 C 8.196883 10.735097 11.208321 10.596934 11.574289 32 H 7.352851 6.856098 5.488236 4.584324 3.633545 33 H 7.406263 7.251640 2.738708 4.923627 4.573793 34 H 3.017636 2.587184 4.483209 2.439545 2.839299 35 H 6.323641 2.660105 4.490082 6.026424 6.367083 36 H 3.733658 5.620046 3.025173 3.327069 4.060255 37 H 2.444614 6.691387 8.094061 5.282509 6.154463 38 H 4.431330 8.048531 9.365090 7.234499 8.165488 39 H 6.775212 9.892627 11.078161 9.497964 10.455024 40 H 7.123122 9.273869 8.908952 9.031078 9.981138 41 H 4.918674 7.252459 6.638699 6.581633 7.521698 42 H 5.266856 6.498084 2.223531 3.351841 3.512731 43 H 4.665746 6.966130 3.798175 2.600939 2.690006 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197097 6.630509 6.149526 0.000000 10 N 15.697918 14.237322 13.665231 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431203 12 C 1.321373 2.197951 1.339525 7.200337 14.602183 13 C 3.608930 2.433198 1.453662 4.892785 12.324741 14 C 4.483034 2.890089 2.442431 3.774832 11.368319 15 C 4.963405 3.794765 3.314527 3.603521 10.970591 16 C 5.585599 4.287870 4.230785 4.023318 11.126546 17 C 6.164507 5.232349 5.153837 4.838776 11.390183 18 C 6.426804 5.894996 5.519404 5.127984 11.275498 19 C 5.684580 5.397168 4.753097 5.074031 11.463490 20 C 4.800757 4.314407 3.553014 4.521177 11.461309 21 C 5.792191 4.352708 3.768340 2.409350 9.945695 22 C 7.090191 5.402073 5.044537 1.299122 8.870240 23 C 9.187172 7.247650 7.169170 2.303245 7.766047 24 C 9.309590 7.570410 7.251797 1.377661 6.860226 25 C 10.640519 8.983635 8.579292 2.458656 5.385783 26 C 11.816796 10.045157 9.752341 3.743103 4.826376 27 C 13.051640 11.345193 10.984170 4.878498 3.505835 28 C 13.232068 11.694487 11.183012 5.072195 2.591197 29 C 12.201652 10.805740 10.184608 4.220038 3.506212 30 C 10.874600 9.433752 8.845840 2.835891 4.827375 31 C 14.591002 13.099044 12.550934 6.472156 1.157543 32 H 2.150585 2.099975 3.132942 8.588572 16.195380 33 H 2.149283 3.226969 2.128905 7.345176 14.520351 34 H 5.902537 4.280461 4.497736 4.099241 11.199856 35 H 7.457951 6.976282 6.602817 5.589653 11.058989 36 H 6.045345 4.895750 4.043623 2.567289 9.705377 37 H 10.040530 8.017692 8.055522 3.346329 7.734263 38 H 11.856885 9.961044 9.810080 4.102910 5.626889 39 H 13.959578 12.182857 11.891066 5.843220 3.488422 40 H 12.520685 11.278814 10.552387 4.848627 3.489103 41 H 10.099785 8.806452 8.111235 2.457613 5.643982 42 H 3.934573 3.309161 2.068808 4.954525 12.124169 43 H 4.151364 2.778098 2.083263 5.080797 12.382898 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611877 1.516224 0.000000 15 C 4.719047 4.143507 2.696359 1.568592 0.000000 16 C 5.114039 5.056314 3.897943 2.589580 1.478079 17 C 5.829830 5.736936 4.983534 3.819727 2.449178 18 C 6.391360 5.868048 5.300522 4.368464 2.816441 19 C 5.870412 4.958948 4.503415 3.885666 2.438436 20 C 4.940301 3.920615 3.176357 2.672753 1.468488 21 C 5.499517 4.799417 2.594231 1.467143 1.580615 22 C 6.622649 6.176570 3.871229 2.616972 2.687314 23 C 8.503030 8.397548 6.064571 4.789231 4.902416 24 C 8.808484 8.382399 6.025030 4.833170 4.740222 25 C 10.210787 9.654787 7.302067 6.185062 5.971829 26 C 11.291931 10.882164 8.500285 7.339176 7.180148 27 C 12.584525 12.072439 9.698330 8.585116 8.353648 28 C 12.902370 12.175181 9.860228 8.844154 8.506458 29 C 11.976983 11.099691 8.855941 7.920912 7.521868 30 C 10.613104 9.796636 7.529131 6.552904 6.196904 31 C 14.298759 13.510459 11.216748 10.236584 9.861749 32 H 1.080594 3.137305 4.464565 4.891811 5.498677 33 H 3.151065 1.079891 2.879850 4.054644 4.431285 34 H 5.195162 5.484142 4.174894 2.766664 2.218302 35 H 7.446409 6.914771 6.345706 5.379089 3.814332 36 H 5.972230 4.901550 2.750712 2.174616 2.208852 37 H 9.268467 9.315109 7.001845 5.728340 5.882285 38 H 11.217457 11.003570 8.619552 7.404042 7.348656 39 H 13.432246 13.013732 10.622428 9.482053 9.285668 40 H 12.407168 11.373005 9.224507 8.393385 7.923638 41 H 9.941883 8.980700 6.798066 5.919337 5.502429 42 H 4.148822 2.668360 1.085107 2.174893 2.908681 43 H 3.893032 3.180721 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638889 3.743635 4.085119 3.663986 2.647631 22 C 3.118176 4.180220 4.713437 4.635749 3.879626 23 C 4.785080 5.671942 6.422368 6.699591 6.157466 24 C 4.860932 5.630439 6.082302 6.238010 5.773431 25 C 6.105678 6.701338 6.967834 7.142070 6.826890 26 C 7.152630 7.720022 8.096448 8.395763 8.116368 27 C 8.357508 8.823602 9.067567 9.361328 9.172572 28 C 8.656027 9.037451 9.059613 9.245339 9.128726 29 C 7.821175 8.191524 8.072332 8.128888 8.010030 30 C 6.520081 6.991593 6.968878 7.001917 6.781264 31 C 10.015350 10.325024 10.263871 10.451369 10.404161 32 H 5.661049 6.307457 6.994116 6.625275 5.796111 33 H 5.513226 6.101540 5.983767 4.897251 3.913731 34 H 1.081342 2.108063 3.394762 3.854852 3.427233 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477676 4.397853 4.405503 3.727513 2.718335 37 H 5.621228 6.458004 7.295513 7.673834 7.171090 38 H 7.187343 7.815082 8.372918 8.753577 8.424252 39 H 9.204195 9.662290 9.976937 10.338232 10.159067 40 H 8.325591 8.617993 8.322228 8.283440 8.230916 41 H 5.995394 6.456560 6.291024 6.174183 5.936739 42 H 4.305100 5.236831 5.259044 4.253080 2.952704 43 H 4.680182 5.869722 6.284264 5.536248 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330665 7.342084 9.051064 9.478475 10.911168 33 H 5.010090 6.458034 8.786672 8.608788 9.785553 34 H 2.951539 3.071590 4.320580 4.694516 6.028745 35 H 4.933424 5.378235 6.852921 6.430109 7.136635 36 H 1.084755 2.125743 4.475431 3.908264 4.940382 37 H 4.931684 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228597 6.869410 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148382 6.474873 6.207084 7.351762 43 H 3.058583 4.074482 6.036186 6.089169 7.363592 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433653 2.452479 3.717528 32 H 11.925673 13.247106 13.642943 12.775547 11.401217 33 H 11.073802 12.194144 12.174553 11.022724 9.774960 34 H 6.933330 8.210216 8.679237 7.984090 6.664247 35 H 8.200381 9.058798 8.983992 8.029119 7.051647 36 H 6.271371 7.330521 7.305567 6.206350 4.917109 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632448 9.740942 9.748239 8.641308 7.375109 43 H 8.490066 9.696212 9.919952 8.982827 7.668614 31 32 33 34 35 31 C 0.000000 32 H 15.053512 0.000000 33 H 13.461320 4.166536 0.000000 34 H 10.069389 5.609526 6.086321 0.000000 35 H 10.102566 8.014936 6.976132 4.187844 0.000000 36 H 8.619653 6.899846 4.881135 3.960578 5.188700 37 H 6.628214 9.737430 9.759318 5.031184 7.670938 38 H 4.579059 11.772563 11.295539 6.808434 8.527249 39 H 2.673688 14.051935 13.176472 8.977302 9.942929 40 H 2.673785 13.254265 11.195619 8.607741 8.223688 41 H 4.593418 10.782255 8.884614 6.286198 6.423843 42 H 11.050852 5.198767 2.576540 4.790044 6.250699 43 H 11.275567 4.796834 3.545788 4.768541 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.634708 2.242910 0.000000 39 H 8.334095 4.693354 2.450718 0.000000 40 H 6.514907 6.336638 4.950988 4.298106 0.000000 41 H 4.098351 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882833 10.717930 8.887759 43 H 3.195255 6.906436 8.553848 10.580916 9.396932 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011944 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203081 0.0637710 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4828134154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000065 -0.000033 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2755 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2330 1499. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000201 -0.000000492 2 9 0.000000655 0.000001879 -0.000000493 3 9 0.000001203 -0.000000071 0.000000674 4 8 -0.000000548 0.000000077 -0.000000060 5 1 -0.000000361 0.000000112 -0.000000267 6 7 0.000000857 -0.000000206 0.000000494 7 7 0.000000351 0.000000069 -0.000000153 8 7 0.000000492 -0.000000287 0.000000428 9 7 -0.000000206 -0.000000304 -0.000000006 10 7 -0.000000474 -0.000001018 -0.000000700 11 6 0.000000158 -0.000000167 0.000000029 12 6 0.000000869 -0.000000274 0.000000912 13 6 0.000000145 -0.000000627 0.000000371 14 6 0.000000214 -0.000000153 0.000000065 15 6 0.000000402 0.000000204 0.000000210 16 6 0.000000364 0.000000880 -0.000000210 17 6 0.000000588 0.000001541 -0.000000208 18 6 0.000001255 0.000001105 0.000000002 19 6 0.000001465 0.000000755 0.000000371 20 6 0.000001320 0.000000534 0.000000571 21 6 0.000000219 -0.000000226 0.000000087 22 6 -0.000000370 -0.000000105 -0.000000195 23 6 -0.000001178 0.000000082 -0.000000523 24 6 -0.000000796 -0.000000230 -0.000000331 25 6 -0.000000761 -0.000000261 -0.000000236 26 6 -0.000001168 -0.000000112 -0.000000554 27 6 -0.000001127 -0.000000354 -0.000000588 28 6 -0.000000692 -0.000000593 -0.000000220 29 6 -0.000000178 -0.000000505 0.000000002 30 6 -0.000000269 -0.000000495 0.000000041 31 6 -0.000000901 0.000000030 0.000000730 32 1 0.000000261 0.000000344 -0.000000108 33 1 0.000001265 -0.000000565 0.000000852 34 1 -0.000000091 0.000000839 -0.000000430 35 1 0.000001521 0.000001585 0.000000134 36 1 0.000000414 -0.000000533 0.000000393 37 1 -0.000001529 0.000000123 -0.000000811 38 1 -0.000001556 -0.000000043 -0.000000769 39 1 -0.000001523 -0.000000204 -0.000000641 40 1 0.000000135 -0.000000663 0.000000369 41 1 0.000000093 -0.000000488 0.000000258 42 1 0.000000621 -0.000000868 0.000000656 43 1 -0.000000091 -0.000001009 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000091 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 79 80 170 DE= 4.23D-11 DEPred=-4.99D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00035 0.00227 0.00277 0.00361 0.00788 Eigenvalues --- 0.01124 0.01151 0.01561 0.01669 0.01777 Eigenvalues --- 0.01865 0.01897 0.01964 0.01985 0.02079 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02237 0.02329 0.02380 Eigenvalues --- 0.02465 0.02520 0.02562 0.02613 0.02695 Eigenvalues --- 0.03056 0.03577 0.04024 0.05290 0.05381 Eigenvalues --- 0.05652 0.05928 0.06477 0.06558 0.06985 Eigenvalues --- 0.07496 0.09202 0.09372 0.10374 0.12060 Eigenvalues --- 0.12990 0.14108 0.15108 0.15852 0.15888 Eigenvalues --- 0.15941 0.15979 0.16004 0.16019 0.16082 Eigenvalues --- 0.16511 0.17697 0.19507 0.19719 0.21236 Eigenvalues --- 0.21943 0.22294 0.22675 0.22866 0.23898 Eigenvalues --- 0.24009 0.24332 0.24393 0.24664 0.24978 Eigenvalues --- 0.25122 0.25804 0.26043 0.26909 0.28102 Eigenvalues --- 0.29178 0.29377 0.31012 0.31090 0.32568 Eigenvalues --- 0.33016 0.34345 0.34451 0.35035 0.35076 Eigenvalues --- 0.35270 0.35397 0.35403 0.35465 0.35496 Eigenvalues --- 0.35534 0.35566 0.35662 0.35755 0.35967 Eigenvalues --- 0.36051 0.36154 0.37245 0.40357 0.42708 Eigenvalues --- 0.42801 0.42979 0.46025 0.46224 0.46470 Eigenvalues --- 0.46700 0.47855 0.48419 0.48625 0.49329 Eigenvalues --- 0.50345 0.50927 0.51934 0.52962 0.54721 Eigenvalues --- 0.55051 0.56285 0.56478 0.59822 0.60701 Eigenvalues --- 0.64896 0.70276 1.34177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-8.55059423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84309 0.15691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45498 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 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2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 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-2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00001 0.48890 D57 1.18739 -0.00000 -0.00000 -0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 -0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00001 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08935 -0.00000 -0.00001 -0.00003 -0.00004 -0.08938 D76 3.02501 -0.00000 -0.00001 -0.00003 -0.00004 3.02497 D77 1.25004 -0.00000 -0.00001 -0.00002 -0.00003 1.25001 D78 -1.91879 -0.00000 -0.00001 -0.00002 -0.00003 -1.91882 D79 -2.68618 -0.00000 -0.00001 -0.00002 -0.00003 -2.68621 D80 0.42818 -0.00000 -0.00001 -0.00002 -0.00003 0.42815 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D85 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13878 D86 -0.00282 0.00000 0.00000 -0.00001 -0.00001 -0.00283 D87 -0.00366 0.00000 0.00000 -0.00001 -0.00001 -0.00367 D88 3.13793 -0.00000 0.00000 -0.00002 -0.00002 3.13791 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.394475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736407 5.274831 7.320921 2 9 0 -1.123065 7.876757 3.772120 3 9 0 3.835486 9.718897 3.966022 4 8 0 3.139525 5.676845 4.877750 5 1 0 3.375764 5.429610 3.957696 6 7 0 5.315253 7.409281 0.968788 7 7 0 4.492616 6.003550 2.517640 8 7 0 4.995973 7.113687 3.109383 9 7 0 2.017745 7.547265 8.472104 10 7 0 -0.450949 9.375546 15.436312 11 6 0 4.704423 6.230982 1.235749 12 6 0 5.476659 7.937756 2.169075 13 6 0 4.934625 7.259136 4.554447 14 6 0 3.531357 6.986401 5.059810 15 6 0 2.381314 8.044121 4.921552 16 6 0 1.045416 7.519551 4.568111 17 6 0 0.091962 8.346664 4.105581 18 6 0 0.284440 9.777043 4.191866 19 6 0 1.559801 10.217607 4.181922 20 6 0 2.589978 9.395355 4.385752 21 6 0 3.041199 7.614143 6.291959 22 6 0 2.292258 6.927070 7.364079 23 6 0 1.092806 5.481146 8.897051 24 6 0 1.334498 6.743303 9.357976 25 6 0 0.942934 7.293604 10.668790 26 6 0 0.244908 6.523214 11.605662 27 6 0 -0.115706 7.053207 12.831465 28 6 0 0.219792 8.374865 13.142179 29 6 0 0.916760 9.154798 12.215416 30 6 0 1.272239 8.614011 10.991737 31 6 0 -0.151419 8.928559 14.411427 32 1 0 4.408223 5.522842 0.475167 33 1 0 5.924550 8.893000 2.399436 34 1 0 0.838236 6.466215 4.697965 35 1 0 -0.579210 10.397437 4.425231 36 1 0 3.648570 8.419281 6.691394 37 1 0 0.584125 4.666012 9.389187 38 1 0 -0.023114 5.497369 11.381862 39 1 0 -0.656248 6.448289 13.550021 40 1 0 1.176607 10.179048 12.456497 41 1 0 1.812065 9.211775 10.268479 42 1 0 5.280231 8.255175 4.811196 43 1 0 5.595962 6.520750 5.014224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922570 4.201641 0.000000 5 H 3.744693 5.124688 4.313861 0.981547 0.000000 6 N 7.596947 7.037694 4.062936 4.797407 4.076063 7 N 5.585627 6.051322 4.041464 2.740021 1.910636 8 N 5.634112 6.201945 2.977865 2.939054 2.486128 9 N 2.562875 5.662429 5.322119 4.204312 5.168032 10 N 9.352003 11.779282 12.249856 11.749686 12.726852 11 C 6.837592 6.565163 4.513866 4.002518 3.133134 12 C 6.900882 6.791895 3.015780 4.232120 3.728770 13 C 4.671128 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958651 16 C 3.618591 2.337415 3.603349 2.806552 3.189198 17 C 4.741178 1.344730 3.989546 4.124538 4.394818 18 C 5.671782 2.401738 3.558696 5.043171 5.339597 19 C 5.857946 3.584032 2.339673 4.857800 5.125711 20 C 5.130548 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046633 4.660755 2.909081 3.875541 23 C 1.714927 6.075685 7.056619 4.514657 5.441670 24 C 2.543135 6.206941 6.646974 4.946501 5.920775 25 C 3.989144 7.223052 7.692594 6.401176 7.377799 26 C 4.705533 8.066462 9.026004 7.372920 8.336043 27 C 6.079395 9.152308 10.065482 8.703590 9.673169 28 C 6.767377 9.478892 9.953971 9.170875 10.148370 29 C 6.299369 8.779722 8.768676 8.418918 9.386888 30 C 4.984021 7.642245 7.559874 7.035235 8.002685 31 C 8.196883 10.735234 11.208324 10.596931 11.574288 32 H 7.352854 6.856089 5.488257 4.584327 3.633549 33 H 7.406262 7.251613 2.738701 4.923623 4.573791 34 H 3.017616 2.587183 4.483211 2.439540 2.839295 35 H 6.323622 2.660105 4.490082 6.026421 6.367080 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691399 8.094054 5.282510 6.154463 38 H 4.431330 8.048575 9.365083 7.234498 8.165488 39 H 6.775211 9.892714 11.078158 9.497963 10.455023 40 H 7.123121 9.274019 8.908958 9.031072 9.981135 41 H 4.918674 7.252582 6.638703 6.581629 7.521696 42 H 5.266864 6.498083 2.223531 3.351841 3.512731 43 H 4.665761 6.966125 3.798177 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237320 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324714 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794776 3.314530 3.603535 10.970623 16 C 5.585588 4.287876 4.230782 4.023351 11.126617 17 C 6.164489 5.232351 5.153831 4.838823 11.390295 18 C 6.426788 5.895000 5.519400 5.128031 11.275618 19 C 5.684571 5.397176 4.753098 5.074062 11.463571 20 C 4.800756 4.314420 3.553019 4.521191 11.461348 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251793 1.377661 6.860225 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045159 9.752335 3.743103 4.826375 27 C 13.051637 11.345194 10.984162 4.878497 3.505834 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805738 10.184595 4.220038 3.506213 30 C 10.874597 9.433751 8.845829 2.835891 4.827376 31 C 14.590999 13.099042 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195393 33 H 2.149284 3.226969 2.128905 7.345164 14.520330 34 H 5.902526 4.280464 4.497732 4.099272 11.199924 35 H 7.457933 6.976286 6.602813 5.589708 11.059142 36 H 6.045342 4.895753 4.043622 2.567281 9.705364 37 H 10.040529 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961048 9.810078 4.102910 5.626888 39 H 13.959576 12.182858 11.891059 5.843220 3.488420 40 H 12.520681 11.278811 10.552371 4.848626 3.489105 41 H 10.099781 8.806451 8.111221 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778093 2.083262 5.080778 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719052 4.143502 2.696361 1.568594 0.000000 16 C 5.114038 5.056301 3.897941 2.589579 1.478079 17 C 5.829824 5.736918 4.983531 3.819726 2.449179 18 C 6.391355 5.868032 5.300523 4.368464 2.816441 19 C 5.870414 4.958937 4.503417 3.885667 2.438437 20 C 4.940309 3.920610 3.176360 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687316 23 C 8.503033 8.397545 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740233 25 C 10.210790 9.654779 7.302052 6.185060 5.971847 26 C 11.291934 10.882156 8.500274 7.339174 7.180161 27 C 12.584528 12.072429 9.698313 8.585113 8.353667 28 C 12.902373 12.175169 9.860205 8.844151 8.506485 29 C 11.976986 11.099678 8.855914 7.920907 7.521900 30 C 10.613106 9.796624 7.529107 6.552900 6.196932 31 C 14.298762 13.510445 11.216722 10.236580 9.861779 32 H 1.080594 3.137306 4.464566 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195159 5.484130 4.174892 2.766663 2.218302 35 H 7.446403 6.914754 6.345708 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001846 5.728341 5.882284 38 H 11.217460 11.003565 8.619547 7.404041 7.348661 39 H 13.432249 13.013723 10.622414 9.482051 9.285684 40 H 12.407171 11.372989 9.224476 8.393380 7.923675 41 H 9.941885 8.980686 6.798039 5.919332 5.502462 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118186 4.180234 4.713450 4.635757 3.879626 23 C 4.785087 5.671954 6.422379 6.699596 6.157465 24 C 4.860960 5.630481 6.082343 6.238035 5.773441 25 C 6.105721 6.701403 6.967900 7.142112 6.826908 26 C 7.152666 7.720077 8.096502 8.395797 8.116382 27 C 8.357554 8.823674 9.067640 9.361376 9.172593 28 C 8.656088 9.037547 9.059713 9.245406 9.128757 29 C 7.821244 8.191630 8.072446 8.128966 8.010067 30 C 6.520143 6.991687 6.968978 7.001985 6.781296 31 C 10.015417 10.325130 10.263982 10.451444 10.404197 32 H 5.661052 6.307454 6.994116 6.625281 5.796124 33 H 5.513208 6.101517 5.983743 4.897232 3.913718 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397860 4.405512 3.727517 2.718332 37 H 5.621232 6.458011 7.295519 7.673835 7.171087 38 H 7.187363 7.815113 8.372948 8.753594 8.424257 39 H 9.204236 9.662354 9.977002 10.338274 10.159085 40 H 8.325668 8.618114 8.322361 8.283532 8.230960 41 H 5.995462 6.456663 6.291137 6.174262 5.936778 42 H 4.305101 5.236832 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507536 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762283 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478481 10.911177 33 H 5.010082 6.458027 8.786666 8.608778 9.785540 34 H 2.951542 3.071601 4.320589 4.694546 6.028788 35 H 4.933433 5.378253 6.852936 6.430159 7.136717 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207075 7.351746 43 H 3.058583 4.074478 6.036185 6.089153 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925681 13.247115 13.642954 12.775558 11.401227 33 H 11.073790 12.194129 12.174534 11.022703 9.774942 34 H 6.933366 8.210262 8.679296 7.984154 6.664305 35 H 8.200449 9.058890 8.984119 8.029263 7.051772 36 H 6.271365 7.330512 7.305554 6.206335 4.917095 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632435 9.740924 9.748213 8.641278 7.375083 43 H 8.490044 9.696181 9.919910 8.982779 7.668571 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069454 5.609526 6.086305 0.000000 35 H 10.102709 8.014934 6.976108 4.187844 0.000000 36 H 8.619639 6.899849 4.881127 3.960581 5.188711 37 H 6.628214 9.737435 9.759313 5.031190 7.670947 38 H 4.579060 11.772570 11.295530 6.808456 8.527287 39 H 2.673688 14.051944 13.176459 8.977344 9.943012 40 H 2.673785 13.254277 11.195595 8.607812 8.223857 41 H 4.593419 10.782264 8.884593 6.286260 6.423982 42 H 11.050823 5.198768 2.576540 4.790044 6.250705 43 H 11.275520 4.796831 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634706 2.242910 0.000000 39 H 8.334088 4.693354 2.450718 0.000000 40 H 6.514889 6.336638 4.950989 4.298106 0.000000 41 H 4.098333 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882827 10.717914 8.887724 43 H 3.195255 6.906437 8.553838 10.580889 9.396875 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.011896 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814275376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000027 0.000011 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3179 1135. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 0.000000031 -0.000000502 2 9 0.000000611 0.000001922 -0.000000479 3 9 0.000001321 -0.000000093 0.000000723 4 8 -0.000000365 -0.000000006 -0.000000255 5 1 -0.000000373 0.000000091 -0.000000199 6 7 0.000000902 -0.000000038 0.000000456 7 7 0.000000051 -0.000000054 0.000000146 8 7 0.000000405 -0.000000414 0.000000342 9 7 -0.000000319 -0.000000182 -0.000000000 10 7 -0.000000748 -0.000000497 0.000000166 11 6 0.000000438 0.000000137 0.000000175 12 6 0.000000881 -0.000000409 0.000000561 13 6 0.000000286 -0.000000639 0.000000349 14 6 -0.000000021 -0.000000172 0.000000091 15 6 0.000000517 0.000000426 0.000000048 16 6 0.000000369 0.000000895 -0.000000170 17 6 0.000000808 0.000001246 -0.000000199 18 6 0.000001389 0.000001376 0.000000174 19 6 0.000001554 0.000000678 0.000000468 20 6 0.000000952 0.000000269 0.000000304 21 6 0.000000118 -0.000000224 0.000000174 22 6 -0.000000340 -0.000000177 -0.000000096 23 6 -0.000001150 0.000000036 -0.000000619 24 6 -0.000000695 -0.000000186 -0.000000279 25 6 -0.000000708 -0.000000253 -0.000000255 26 6 -0.000001185 -0.000000174 -0.000000520 27 6 -0.000001181 -0.000000317 -0.000000458 28 6 -0.000000679 -0.000000435 -0.000000202 29 6 -0.000000230 -0.000000508 0.000000076 30 6 -0.000000246 -0.000000432 0.000000052 31 6 -0.000000630 -0.000000685 -0.000000294 32 1 0.000000213 0.000000373 -0.000000025 33 1 0.000001236 -0.000000612 0.000000861 34 1 -0.000000083 0.000000995 -0.000000438 35 1 0.000001472 0.000001574 0.000000097 36 1 0.000000350 -0.000000561 0.000000405 37 1 -0.000001548 0.000000163 -0.000000839 38 1 -0.000001525 0.000000017 -0.000000745 39 1 -0.000001511 -0.000000177 -0.000000669 40 1 0.000000106 -0.000000689 0.000000344 41 1 0.000000078 -0.000000523 0.000000259 42 1 0.000000594 -0.000000808 0.000000630 43 1 -0.000000133 -0.000000966 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000651 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 0.000000037 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 79 80 171 DE= 1.36D-12 DEPred=-2.39D-11 R=-5.70D-02 Trust test=-5.70D-02 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00031 0.00227 0.00278 0.00362 0.00787 Eigenvalues --- 0.01131 0.01151 0.01561 0.01668 0.01778 Eigenvalues --- 0.01866 0.01898 0.01964 0.01985 0.02079 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02210 Eigenvalues --- 0.02220 0.02234 0.02237 0.02330 0.02380 Eigenvalues --- 0.02466 0.02521 0.02562 0.02615 0.02695 Eigenvalues --- 0.03059 0.03573 0.04018 0.05289 0.05381 Eigenvalues --- 0.05651 0.05929 0.06477 0.06558 0.06987 Eigenvalues --- 0.07497 0.09206 0.09376 0.10391 0.12064 Eigenvalues --- 0.12998 0.14116 0.15111 0.15852 0.15888 Eigenvalues --- 0.15941 0.15981 0.16004 0.16019 0.16082 Eigenvalues --- 0.16512 0.17696 0.19501 0.19709 0.21236 Eigenvalues --- 0.21942 0.22294 0.22673 0.22867 0.23896 Eigenvalues --- 0.24011 0.24331 0.24400 0.24662 0.24977 Eigenvalues --- 0.25124 0.25804 0.26043 0.26922 0.28108 Eigenvalues --- 0.29182 0.29415 0.31024 0.31107 0.32565 Eigenvalues --- 0.33017 0.34353 0.34464 0.35033 0.35078 Eigenvalues --- 0.35270 0.35399 0.35406 0.35467 0.35497 Eigenvalues --- 0.35537 0.35568 0.35662 0.35756 0.35968 Eigenvalues --- 0.36051 0.36153 0.37272 0.40356 0.42706 Eigenvalues --- 0.42800 0.42975 0.46024 0.46238 0.46471 Eigenvalues --- 0.46696 0.47857 0.48417 0.48629 0.49339 Eigenvalues --- 0.50365 0.50939 0.51931 0.52961 0.54719 Eigenvalues --- 0.55080 0.56288 0.56482 0.59814 0.60715 Eigenvalues --- 0.64896 0.70413 1.34544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.39383774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14321566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011171 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 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 -0.00000 -0.00000 2.12660 A41 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14608 A47 1.92954 -0.00000 0.00000 0.00000 0.00000 1.92955 A48 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 0.00000 0.00000 -0.00002 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2.25209 0.00000 0.00000 0.00001 0.00001 2.25210 D24 0.09517 0.00000 0.00000 0.00001 0.00001 0.09518 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 0.00001 0.00001 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00167 D29 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 -0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 -0.00000 -0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03781 -0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.56360 -0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 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0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 0.00001 0.00001 -0.08937 D76 3.02497 -0.00000 0.00000 0.00001 0.00001 3.02498 D77 1.25001 0.00000 0.00000 0.00001 0.00001 1.25002 D78 -1.91882 0.00000 0.00000 0.00001 0.00001 -1.91882 D79 -2.68621 0.00000 0.00000 0.00001 0.00001 -2.68620 D80 0.42815 0.00000 0.00000 0.00001 0.00001 0.42815 D81 0.00521 -0.00000 0.00000 0.00001 0.00001 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00002 0.00002 3.13971 D84 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00107 D85 3.13878 0.00000 0.00000 0.00019 0.00019 3.13896 D86 -0.00283 0.00000 0.00000 0.00018 0.00018 -0.00265 D87 -0.00367 0.00000 0.00000 0.00020 0.00020 -0.00347 D88 3.13791 0.00000 0.00000 0.00019 0.00019 3.13810 D89 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D91 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 D92 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D93 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D95 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D96 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14140 D100 -0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D104 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000621 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-2.543511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736367 5.274830 7.320904 2 9 0 -1.123056 7.876868 3.772146 3 9 0 3.835542 9.718878 3.966035 4 8 0 3.139488 5.676837 4.877733 5 1 0 3.375719 5.429608 3.957675 6 7 0 5.315268 7.409257 0.968787 7 7 0 4.492585 6.003537 2.517624 8 7 0 4.995968 7.113655 3.109378 9 7 0 2.017745 7.547251 8.472103 10 7 0 -0.450978 9.375556 15.436294 11 6 0 4.704406 6.230972 1.235737 12 6 0 5.476682 7.937718 2.169080 13 6 0 4.934624 7.259092 4.554444 14 6 0 3.531350 6.986383 5.059805 15 6 0 2.381334 8.044131 4.921559 16 6 0 1.045421 7.519599 4.568119 17 6 0 0.091984 8.346740 4.105605 18 6 0 0.284500 9.777114 4.191907 19 6 0 1.559871 10.217645 4.181959 20 6 0 2.590028 9.395365 4.385771 21 6 0 3.041210 7.614123 6.291962 22 6 0 2.292249 6.927059 7.364074 23 6 0 1.092767 5.481147 8.897033 24 6 0 1.334485 6.743295 9.357970 25 6 0 0.942926 7.293596 10.668785 26 6 0 0.245079 6.523142 11.605739 27 6 0 -0.115542 7.053139 12.831539 28 6 0 0.219774 8.374863 13.142169 29 6 0 0.916570 9.154857 12.215328 30 6 0 1.272056 8.614066 10.991653 31 6 0 -0.151443 8.928561 14.411413 32 1 0 4.408190 5.522846 0.475147 33 1 0 5.924597 8.892949 2.399451 34 1 0 0.838216 6.466266 4.697961 35 1 0 -0.579133 10.397527 4.425286 36 1 0 3.648603 8.419240 6.691405 37 1 0 0.584054 4.666025 9.389156 38 1 0 -0.022786 5.497241 11.382011 39 1 0 -0.655943 6.448171 13.550158 40 1 0 1.176279 10.179157 12.456344 41 1 0 1.811749 9.211878 10.268335 42 1 0 5.280251 8.255121 4.811202 43 1 0 5.595946 6.520688 5.014214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950735 5.293231 0.000000 4 O 2.845952 4.922574 4.201640 0.000000 5 H 3.744694 5.124693 4.313856 0.981546 0.000000 6 N 7.596953 7.037719 4.062934 4.797411 4.076066 7 N 5.585628 6.051331 4.041455 2.740021 1.910636 8 N 5.634113 6.201952 2.977858 2.939055 2.486128 9 N 2.562875 5.662409 5.322124 4.204313 5.168033 10 N 9.352004 11.779224 12.249856 11.749689 12.726854 11 C 6.837596 6.565185 4.513861 4.002520 3.133136 12 C 6.900885 6.791912 3.015778 4.232122 3.728772 13 C 4.671128 6.139147 2.757672 2.414654 2.476556 14 C 3.356180 4.910654 2.958952 1.378990 1.913755 15 C 3.720465 3.691866 2.415063 2.486121 2.958649 16 C 3.618593 2.337415 3.603348 2.806554 3.189199 17 C 4.741179 1.344730 3.989545 4.124541 4.394822 18 C 5.671781 2.401739 3.558695 5.043172 5.339599 19 C 5.857948 3.584032 2.339673 4.857800 5.125711 20 C 5.130551 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874385 3.235876 2.400579 3.214483 22 C 1.743769 5.046622 4.660760 2.909082 3.875541 23 C 1.714926 6.075675 7.056623 4.514658 5.441671 24 C 2.543135 6.206925 6.646980 4.946503 5.920776 25 C 3.989144 7.223028 7.692599 6.401178 7.377800 26 C 4.705532 8.066570 9.026031 7.372917 8.336042 27 C 6.079395 9.152388 10.065505 8.703589 9.673169 28 C 6.767377 9.478847 9.953974 9.170877 10.148372 29 C 6.299370 8.779559 8.768658 8.418924 9.386891 30 C 4.984022 7.642074 7.559853 7.035242 8.002688 31 C 8.196883 10.735181 11.208327 10.596933 11.574290 32 H 7.352859 6.856114 5.488252 4.584330 3.633551 33 H 7.406265 7.251629 2.738703 4.923626 4.573792 34 H 3.017619 2.587184 4.483209 2.439542 2.839296 35 H 6.323620 2.660106 4.490082 6.026422 6.367082 36 H 3.733662 5.620051 3.025169 3.327068 4.060252 37 H 2.444614 6.691378 8.094057 5.282512 6.154465 38 H 4.431329 8.048805 9.365128 7.234491 8.165486 39 H 6.775211 9.892871 11.078194 9.497958 10.455022 40 H 7.123122 9.273769 8.908922 9.031081 9.981139 41 H 4.918676 7.252297 6.638658 6.581641 7.521701 42 H 5.266863 6.498081 2.223528 3.351841 3.512731 43 H 4.665761 6.966128 3.798174 2.600941 2.690007 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197100 6.630513 6.149523 0.000000 10 N 15.697920 14.237323 13.665221 7.611652 0.000000 11 C 1.353798 1.319026 2.091571 7.830436 15.431209 12 C 1.321373 2.197951 1.339525 7.200334 14.602175 13 C 3.608930 2.433198 1.453662 4.892777 12.324722 14 C 4.483036 2.890093 2.442431 3.774831 11.368316 15 C 4.963410 3.794774 3.314528 3.603532 10.970612 16 C 5.585603 4.287879 4.230784 4.023340 11.126590 17 C 6.164511 5.232358 5.153836 4.838806 11.390249 18 C 6.426809 5.895005 5.519403 5.128012 11.275567 19 C 5.684586 5.397178 4.753098 5.074051 11.463538 20 C 4.800764 4.314417 3.553016 4.521188 11.461334 21 C 5.792193 4.352712 3.768340 2.409350 9.945694 22 C 7.090194 5.402078 5.044537 1.299122 8.870241 23 C 9.187176 7.247656 7.169171 2.303245 7.766048 24 C 9.309593 7.570413 7.251794 1.377661 6.860226 25 C 10.640522 8.983638 8.579287 2.458656 5.385784 26 C 11.816800 10.045154 9.752323 3.743103 4.826377 27 C 13.051643 11.345190 10.984152 4.878498 3.505836 28 C 13.232070 11.694488 11.183004 5.072195 2.591197 29 C 12.201653 10.805746 10.184612 4.220038 3.506212 30 C 10.874602 9.433760 8.845847 2.835891 4.827375 31 C 14.591004 13.099045 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588582 16.195394 33 H 2.149284 3.226969 2.128905 7.345169 14.520336 34 H 5.902539 4.280467 4.497734 4.099263 11.199901 35 H 7.457956 6.976292 6.602816 5.589685 11.059075 36 H 6.045345 4.895751 4.043620 2.567284 9.705369 37 H 10.040534 8.017699 8.055526 3.346330 7.734264 38 H 11.856890 9.961037 9.810053 4.102910 5.626890 39 H 13.959582 12.182850 11.891040 5.843220 3.488424 40 H 12.520685 11.278823 10.552398 4.848626 3.489103 41 H 10.099786 8.806466 8.111255 2.457614 5.643981 42 H 3.934573 3.309162 2.068808 4.954515 12.124147 43 H 4.151362 2.778095 2.083263 5.080782 12.382864 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070651 3.611876 1.516224 0.000000 15 C 4.719057 4.143507 2.696358 1.568592 0.000000 16 C 5.114049 5.056312 3.897941 2.589579 1.478079 17 C 5.829841 5.736933 4.983532 3.819726 2.449179 18 C 6.391372 5.868046 5.300521 4.368463 2.816440 19 C 5.870424 4.958947 4.503414 3.885666 2.438437 20 C 4.940313 3.920615 3.176357 2.672752 1.468488 21 C 5.499522 4.799416 2.594230 1.467142 1.580616 22 C 6.622655 6.176569 3.871228 2.616973 2.687315 23 C 8.503037 8.397548 6.064572 4.789232 4.902416 24 C 8.808491 8.382397 6.025023 4.833169 4.740232 25 C 10.210793 9.654783 7.302055 6.185061 5.971844 26 C 11.291940 10.882152 8.500247 7.339170 7.180198 27 C 12.584533 12.072426 9.698293 8.585111 8.353695 28 C 12.902377 12.175174 9.860211 8.844152 8.506477 29 C 11.976987 11.099691 8.855948 7.920913 7.521855 30 C 10.613108 9.796638 7.529144 6.552906 6.196883 31 C 14.298766 13.510451 11.216730 10.236582 9.861770 32 H 1.080594 3.137306 4.464566 4.891817 5.498691 33 H 3.151066 1.079891 2.879850 4.054641 4.431280 34 H 5.195169 5.484139 4.174892 2.766662 2.218302 35 H 7.446421 6.914769 6.345705 5.379089 3.814332 36 H 5.972232 4.901547 2.750708 2.174615 2.208853 37 H 9.268474 9.315111 7.001849 5.728342 5.882282 38 H 11.217468 11.003553 8.619495 7.404034 7.348733 39 H 13.432255 13.013715 10.622376 9.482045 9.285733 40 H 12.407170 11.373009 9.224530 8.393388 7.923603 41 H 9.941886 8.980710 6.798107 5.919345 5.502369 42 H 4.148823 2.668359 1.085107 2.174892 2.908680 43 H 3.893028 3.180721 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743637 4.085121 3.663988 2.647631 22 C 3.118180 4.180225 4.713440 4.635751 3.879626 23 C 4.785083 5.671946 6.422370 6.699592 6.157465 24 C 4.860953 5.630468 6.082329 6.238028 5.773441 25 C 6.105711 6.701384 6.967879 7.142101 6.826906 26 C 7.152731 7.720165 8.096591 8.395865 8.116427 27 C 8.357602 8.823740 9.067707 9.361428 9.172629 28 C 8.656067 9.037511 9.059674 9.245381 9.128748 29 C 7.821155 8.191495 8.072298 8.128861 8.010010 30 C 6.520046 6.991544 6.968822 7.001874 6.781235 31 C 10.015393 10.325089 10.263937 10.451415 10.404185 32 H 5.661065 6.307474 6.994135 6.625293 5.796128 33 H 5.513218 6.101531 5.983757 4.897243 3.913725 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405508 3.727517 2.718335 37 H 5.621222 6.457996 7.295503 7.673826 7.171085 38 H 7.187497 7.815299 8.373132 8.753729 8.424342 39 H 9.204325 9.662481 9.977131 10.338371 10.159147 40 H 8.325531 8.617905 8.322129 8.283362 8.230867 41 H 5.995292 6.456415 6.290863 6.174058 5.936661 42 H 4.305098 5.236829 5.259042 4.253078 2.952701 43 H 4.680181 5.869722 6.284263 5.536248 4.206453 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975494 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953612 3.762284 2.420079 30 C 5.120243 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330672 7.342093 9.051074 9.478486 10.911181 33 H 5.010086 6.458031 8.786669 8.608782 9.785544 34 H 2.951542 3.071595 4.320586 4.694540 6.028779 35 H 4.933427 5.378239 6.852924 6.430141 7.136689 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144326 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759861 4.148380 6.474872 6.207075 7.351748 43 H 3.058581 4.074481 6.036187 6.089156 7.363569 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925693 13.247126 13.642957 12.775553 11.401222 33 H 11.073782 12.194123 12.174540 11.022721 9.774961 34 H 6.933429 8.210308 8.679278 7.984075 6.664219 35 H 8.200554 9.058970 8.984068 8.029079 7.051582 36 H 6.271351 7.330502 7.305559 6.206356 4.917119 37 H 2.911533 4.247086 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387094 3.865827 3.390266 2.143683 1.082514 42 H 8.632406 9.740900 9.748219 8.641314 7.375123 43 H 8.489993 9.696142 9.919922 8.982842 7.668640 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461307 4.166536 0.000000 34 H 10.069433 5.609538 6.086313 0.000000 35 H 10.102649 8.014955 6.976122 4.187845 0.000000 36 H 8.619645 6.899850 4.881129 3.960581 5.188706 37 H 6.628215 9.737439 9.759317 5.031181 7.670927 38 H 4.579060 11.772590 11.295512 6.808587 8.527505 39 H 2.673689 14.051959 13.176445 8.977428 9.943168 40 H 2.673786 13.254266 11.195623 8.607691 8.223567 41 H 4.593418 10.782253 8.884626 6.286113 6.423652 42 H 11.050831 5.198768 2.576539 4.790042 6.250697 43 H 11.275535 4.796830 3.545789 4.768539 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634678 2.242909 0.000000 39 H 8.334069 4.693353 2.450718 0.000000 40 H 6.514923 6.336639 4.950989 4.298106 0.000000 41 H 4.098382 4.790090 4.290026 4.949539 2.475245 42 H 2.494869 7.476198 8.882772 10.717873 8.887784 43 H 3.195249 6.906443 8.553738 10.580818 9.396976 41 42 43 41 H 0.000000 42 H 6.536527 0.000000 43 H 7.012021 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637709 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818170961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000134 0.000099 -0.000065 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 2923. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 0.000000210 -0.000000635 2 9 0.000000609 0.000001958 -0.000000473 3 9 0.000001256 0.000000034 0.000000639 4 8 -0.000000434 0.000000148 -0.000000249 5 1 -0.000000352 -0.000000081 -0.000000357 6 7 0.000000802 -0.000000208 0.000000632 7 7 0.000000176 -0.000000128 0.000000210 8 7 0.000000554 -0.000000444 0.000000712 9 7 -0.000000225 -0.000000281 0.000000002 10 7 -0.000000516 -0.000001012 -0.000000640 11 6 0.000000392 0.000000324 -0.000000154 12 6 0.000000880 -0.000000360 0.000000424 13 6 0.000000207 -0.000000549 0.000000348 14 6 0.000000216 -0.000000409 0.000000108 15 6 0.000000379 0.000000330 0.000000305 16 6 0.000000463 0.000000745 -0.000000189 17 6 0.000000775 0.000001276 -0.000000117 18 6 0.000001301 0.000001436 -0.000000074 19 6 0.000001496 0.000000664 0.000000488 20 6 0.000001145 0.000000347 0.000000478 21 6 -0.000000153 0.000000059 -0.000000097 22 6 -0.000000065 -0.000000356 -0.000000001 23 6 -0.000001007 -0.000000043 -0.000000448 24 6 -0.000000862 -0.000000064 -0.000000392 25 6 -0.000000718 -0.000000275 -0.000000236 26 6 -0.000001152 -0.000000074 -0.000000459 27 6 -0.000001098 -0.000000305 -0.000000599 28 6 -0.000000720 -0.000000521 -0.000000104 29 6 -0.000000265 -0.000000654 0.000000066 30 6 -0.000000249 -0.000000425 0.000000078 31 6 -0.000000845 -0.000000033 0.000000460 32 1 0.000000207 0.000000355 -0.000000039 33 1 0.000001245 -0.000000632 0.000000818 34 1 -0.000000115 0.000001064 -0.000000449 35 1 0.000001480 0.000001558 0.000000131 36 1 0.000000221 -0.000000436 0.000000481 37 1 -0.000001542 0.000000130 -0.000000808 38 1 -0.000001601 -0.000000005 -0.000000808 39 1 -0.000001586 -0.000000137 -0.000000652 40 1 0.000000143 -0.000000680 0.000000398 41 1 0.000000123 -0.000000555 0.000000249 42 1 0.000000629 -0.000000916 0.000000632 43 1 -0.000000135 -0.000001058 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000082 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 79 80 172 DE= -7.73D-12 DEPred=-2.54D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 3.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00044 0.00227 0.00285 0.00347 0.00789 Eigenvalues --- 0.01101 0.01151 0.01561 0.01668 0.01771 Eigenvalues --- 0.01865 0.01894 0.01961 0.01986 0.02079 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02324 0.02380 Eigenvalues --- 0.02465 0.02517 0.02560 0.02606 0.02693 Eigenvalues --- 0.03059 0.03573 0.04025 0.05287 0.05381 Eigenvalues --- 0.05651 0.05928 0.06478 0.06559 0.06959 Eigenvalues --- 0.07497 0.09201 0.09382 0.10363 0.12036 Eigenvalues --- 0.12978 0.14104 0.15112 0.15851 0.15886 Eigenvalues --- 0.15941 0.15974 0.16003 0.16019 0.16077 Eigenvalues --- 0.16511 0.17696 0.19498 0.19666 0.21236 Eigenvalues --- 0.21935 0.22294 0.22670 0.22861 0.23883 Eigenvalues --- 0.24002 0.24311 0.24391 0.24658 0.24976 Eigenvalues --- 0.25114 0.25793 0.26028 0.26887 0.28045 Eigenvalues --- 0.29183 0.29326 0.30975 0.31104 0.32569 Eigenvalues --- 0.33011 0.34350 0.34450 0.35030 0.35077 Eigenvalues --- 0.35270 0.35391 0.35402 0.35464 0.35493 Eigenvalues --- 0.35537 0.35566 0.35659 0.35737 0.35970 Eigenvalues --- 0.36051 0.36152 0.37149 0.40348 0.42701 Eigenvalues --- 0.42792 0.42962 0.46021 0.46193 0.46459 Eigenvalues --- 0.46699 0.47836 0.48423 0.48602 0.49329 Eigenvalues --- 0.50272 0.50921 0.51907 0.52959 0.54678 Eigenvalues --- 0.55015 0.56267 0.56459 0.59801 0.60662 Eigenvalues --- 0.64897 0.69846 1.33890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.91331154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25731 0.74269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 -0.00000 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2.12013 A59 2.08869 0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A77 3.14182 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0.00001 -3.12942 D19 0.01040 0.00000 0.00001 0.00000 0.00001 0.01041 D20 -0.87077 0.00000 -0.00000 -0.00000 -0.00000 -0.87078 D21 -3.02769 0.00000 -0.00000 -0.00000 -0.00000 -3.02769 D22 1.18544 -0.00000 -0.00000 -0.00000 -0.00000 1.18544 D23 2.25210 -0.00000 -0.00001 -0.00000 -0.00001 2.25209 D24 0.09518 -0.00000 -0.00001 -0.00001 -0.00001 0.09517 D25 -1.97487 -0.00000 -0.00001 -0.00001 -0.00001 -1.97489 D26 -0.00782 -0.00000 -0.00000 0.00000 -0.00000 -0.00782 D27 -3.12522 -0.00000 -0.00001 -0.00000 -0.00001 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 -0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 -0.00000 0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 -0.00000 0.00000 0.76636 D35 -0.54224 0.00000 0.00000 -0.00000 0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 0.00000 0.00000 -0.00000 0.00000 2.86129 D38 1.55268 0.00000 0.00000 -0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 -0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00000 -0.07579 D43 0.10076 0.00000 0.00001 0.00000 0.00001 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00000 0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 -0.00000 0.00000 -0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 -0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 -0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 -0.00000 0.00000 2.90048 D51 2.32409 -0.00000 0.00000 -0.00000 0.00000 2.32409 D52 -0.80304 -0.00000 0.00000 -0.00000 0.00000 -0.80304 D53 0.02729 -0.00000 -0.00000 0.00000 -0.00000 0.02729 D54 3.04041 -0.00000 -0.00001 0.00000 -0.00000 3.04041 D55 -2.52422 0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00001 0.00000 -0.00000 1.18738 D58 -2.08268 0.00000 -0.00001 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31307 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00001 0.00000 -0.00001 -0.08938 D76 3.02498 -0.00000 -0.00001 0.00000 -0.00001 3.02498 D77 1.25002 -0.00000 -0.00001 0.00000 -0.00001 1.25001 D78 -1.91882 0.00000 -0.00000 0.00000 -0.00000 -1.91882 D79 -2.68620 -0.00000 -0.00001 0.00000 -0.00001 -2.68620 D80 0.42815 -0.00000 -0.00000 0.00000 -0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13971 -0.00000 -0.00002 0.00000 -0.00002 3.13969 D84 -0.00107 -0.00000 -0.00001 -0.00000 -0.00001 -0.00108 D85 3.13896 -0.00000 -0.00014 -0.00000 -0.00014 3.13882 D86 -0.00265 -0.00000 -0.00014 0.00000 -0.00014 -0.00278 D87 -0.00347 -0.00000 -0.00014 0.00000 -0.00014 -0.00362 D88 3.13810 -0.00000 -0.00014 0.00000 -0.00014 3.13796 D89 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14158 D90 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 D91 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 D92 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D93 -3.14136 -0.00000 0.00001 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00001 -0.00000 0.00001 0.00022 D96 -3.14148 -0.00000 0.00001 0.00000 0.00001 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D100 -0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D104 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-8.735518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736402 5.274828 7.320918 2 9 0 -1.123062 7.876791 3.772129 3 9 0 3.835503 9.718892 3.966026 4 8 0 3.139516 5.676843 4.877745 5 1 0 3.375753 5.429608 3.957691 6 7 0 5.315249 7.409274 0.968786 7 7 0 4.492608 6.003544 2.517636 8 7 0 4.995972 7.113677 3.109380 9 7 0 2.017747 7.547260 8.472104 10 7 0 -0.450967 9.375552 15.436302 11 6 0 4.704415 6.230978 1.235745 12 6 0 5.476660 7.937746 2.169074 13 6 0 4.934626 7.259123 4.554445 14 6 0 3.531356 6.986396 5.059808 15 6 0 2.381321 8.044124 4.921555 16 6 0 1.045418 7.519566 4.568114 17 6 0 0.091969 8.346687 4.105590 18 6 0 0.284458 9.777065 4.191881 19 6 0 1.559822 10.217618 4.181936 20 6 0 2.589993 9.395359 4.385759 21 6 0 3.041204 7.614138 6.291960 22 6 0 2.292259 6.927066 7.364078 23 6 0 1.092802 5.481144 8.897048 24 6 0 1.334498 6.743299 9.357975 25 6 0 0.942934 7.293600 10.668789 26 6 0 0.244955 6.523194 11.605683 27 6 0 -0.115664 7.053189 12.831484 28 6 0 0.219783 8.374866 13.142174 29 6 0 0.916706 9.154814 12.215391 30 6 0 1.272191 8.614025 10.991714 31 6 0 -0.151432 8.928561 14.411420 32 1 0 4.408209 5.522841 0.475162 33 1 0 5.924556 8.892987 2.399436 34 1 0 0.838231 6.466231 4.697963 35 1 0 -0.579187 10.397464 4.425253 36 1 0 3.648580 8.419270 6.691398 37 1 0 0.584113 4.666013 9.389181 38 1 0 -0.023024 5.497333 11.381902 39 1 0 -0.656169 6.448258 13.550056 40 1 0 1.176515 10.179078 12.456454 41 1 0 1.811982 9.211801 10.268440 42 1 0 5.280239 8.255160 4.811196 43 1 0 5.595958 6.520732 5.014220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950733 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981547 0.000000 6 N 7.596946 7.037695 4.062934 4.797405 4.076061 7 N 5.585626 6.051327 4.041464 2.740020 1.910635 8 N 5.634111 6.201947 2.977864 2.939053 2.486127 9 N 2.562875 5.662423 5.322120 4.204312 5.168032 10 N 9.352004 11.779258 12.249855 11.749687 12.726853 11 C 6.837590 6.565167 4.513866 4.002516 3.133133 12 C 6.900881 6.791894 3.015778 4.232118 3.728768 13 C 4.671127 6.139145 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618595 2.337415 3.603348 2.806553 3.189200 17 C 4.741183 1.344730 3.989545 4.124540 4.394822 18 C 5.671785 2.401738 3.558695 5.043172 5.339600 19 C 5.857949 3.584031 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874386 3.235872 2.400579 3.214484 22 C 1.743768 5.046632 4.660757 2.909081 3.875541 23 C 1.714927 6.075687 7.056621 4.514657 5.441670 24 C 2.543135 6.206938 6.646976 4.946502 5.920775 25 C 3.989144 7.223044 7.692595 6.401177 7.377799 26 C 4.705533 8.066490 9.026011 7.372919 8.336043 27 C 6.079396 9.152326 10.065487 8.703590 9.673170 28 C 6.767377 9.478874 9.953971 9.170875 10.148371 29 C 6.299370 8.779673 8.768670 8.418919 9.386889 30 C 4.984022 7.642196 7.559868 7.035237 8.002685 31 C 8.196884 10.735213 11.208324 10.596932 11.574289 32 H 7.352852 6.856094 5.488257 4.584325 3.633547 33 H 7.406261 7.251611 2.738698 4.923622 4.573789 34 H 3.017622 2.587183 4.483211 2.439542 2.839297 35 H 6.323625 2.660106 4.490082 6.026422 6.367084 36 H 3.733662 5.620051 3.025162 3.327069 4.060254 37 H 2.444614 6.691399 8.094056 5.282510 6.154463 38 H 4.431330 8.048637 9.365095 7.234497 8.165488 39 H 6.775212 9.892752 11.078167 9.497962 10.455023 40 H 7.123122 9.273946 8.908948 9.031075 9.981136 41 H 4.918674 7.252503 6.638690 6.581631 7.521697 42 H 5.266864 6.498083 2.223530 3.351841 3.512731 43 H 4.665759 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665219 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453661 4.892776 12.324718 14 C 4.483031 2.890094 2.442431 3.774831 11.368315 15 C 4.963402 3.794776 3.314530 3.603534 10.970618 16 C 5.585587 4.287878 4.230782 4.023348 11.126606 17 C 6.164490 5.232355 5.153832 4.838818 11.390276 18 C 6.426791 5.895005 5.519402 5.128024 11.275596 19 C 5.684572 5.397179 4.753099 5.074057 11.463556 20 C 4.800756 4.314421 3.553019 4.521190 11.461341 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247653 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579286 2.458656 5.385784 26 C 11.816793 10.045157 9.752332 3.743103 4.826376 27 C 13.051637 11.345192 10.984160 4.878498 3.505835 28 C 13.232065 11.694486 11.183002 5.072195 2.591197 29 C 12.201648 10.805740 10.184600 4.220037 3.506212 30 C 10.874597 9.433753 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588577 16.195391 33 H 2.149283 3.226969 2.128905 7.345165 14.520332 34 H 5.902524 4.280465 4.497731 4.099271 11.199915 35 H 7.457937 6.976291 6.602815 5.589699 11.059112 36 H 6.045343 4.895753 4.043623 2.567281 9.705365 37 H 10.040528 8.017696 8.055523 3.346329 7.734263 38 H 11.856883 9.961044 9.810072 4.102910 5.626888 39 H 13.959576 12.182855 11.891055 5.843220 3.488421 40 H 12.520681 11.278814 10.552379 4.848626 3.489104 41 H 10.099781 8.806454 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954515 12.124144 43 H 4.151366 2.778092 2.083262 5.080780 12.382855 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719052 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056300 3.897942 2.589579 1.478079 17 C 5.829827 5.736918 4.983532 3.819726 2.449178 18 C 6.391360 5.868032 5.300522 4.368464 2.816441 19 C 5.870417 4.958937 4.503416 3.885666 2.438437 20 C 4.940310 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622650 6.176565 3.871227 2.616972 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808486 8.382393 6.025022 4.833169 4.740233 25 C 10.210789 9.654779 7.302054 6.185060 5.971846 26 C 11.291934 10.882155 8.500268 7.339173 7.180171 27 C 12.584528 12.072428 9.698309 8.585113 8.353673 28 C 12.902373 12.175170 9.860208 8.844151 8.506481 29 C 11.976985 11.099681 8.855925 7.920909 7.521886 30 C 10.613105 9.796627 7.529118 6.552902 6.196918 31 C 14.298762 13.510447 11.216726 10.236580 9.861775 32 H 1.080594 3.137306 4.464565 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054637 4.431272 34 H 5.195158 5.484128 4.174892 2.766664 2.218302 35 H 7.446409 6.914755 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001846 5.728341 5.882285 38 H 11.217460 11.003561 8.619534 7.404040 7.348680 39 H 13.432249 13.013721 10.622405 9.482050 9.285696 40 H 12.407170 11.372995 9.224492 8.393382 7.923653 41 H 9.941884 8.980692 6.798058 5.919335 5.502436 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743639 4.085123 3.663988 2.647630 22 C 3.118186 4.180233 4.713448 4.635756 3.879627 23 C 4.785089 5.671955 6.422379 6.699596 6.157466 24 C 4.860959 5.630479 6.082339 6.238032 5.773441 25 C 6.105718 6.701397 6.967892 7.142107 6.826907 26 C 7.152683 7.720099 8.096524 8.395813 8.116393 27 C 8.357565 8.823688 9.067653 9.361386 9.172601 28 C 8.656080 9.037533 9.059696 9.245394 9.128752 29 C 7.821218 8.191589 8.072400 8.128933 8.010049 30 C 6.520116 6.991646 6.968932 7.001952 6.781278 31 C 10.015407 10.325113 10.263963 10.451431 10.404191 32 H 5.661053 6.307459 6.994122 6.625286 5.796125 33 H 5.513206 6.101514 5.983741 4.897229 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405508 3.727514 2.718331 37 H 5.621232 6.458011 7.295518 7.673835 7.171088 38 H 7.187399 7.815163 8.372996 8.753629 8.424280 39 H 9.204259 9.662385 9.977032 10.338296 10.159100 40 H 8.325629 8.618052 8.322292 8.283481 8.230933 41 H 5.995415 6.456593 6.291059 6.174204 5.936745 42 H 4.305100 5.236831 5.259046 4.253082 2.952706 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330668 7.342088 9.051067 9.478480 10.911175 33 H 5.010082 6.458027 8.786666 8.608778 9.785540 34 H 2.951543 3.071601 4.320592 4.694546 6.028786 35 H 4.933430 5.378249 6.852934 6.430153 7.136706 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207076 7.351748 43 H 3.058583 4.074478 6.036184 6.089154 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925681 13.247116 13.642952 12.775554 11.401224 33 H 11.073788 12.194128 12.174536 11.022708 9.774947 34 H 6.933384 8.210273 8.679290 7.984132 6.664281 35 H 8.200473 9.058905 8.984096 8.029205 7.051714 36 H 6.271361 7.330509 7.305555 6.206340 4.917101 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740920 9.748217 8.641290 7.375096 43 H 8.490031 9.696172 9.919915 8.982798 7.668591 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069446 5.609525 6.086303 0.000000 35 H 10.102682 8.014941 6.976106 4.187844 0.000000 36 H 8.619641 6.899849 4.881128 3.960581 5.188706 37 H 6.628215 9.737433 9.759313 5.031191 7.670945 38 H 4.579060 11.772572 11.295525 6.808492 8.527343 39 H 2.673688 14.051945 13.176455 8.977366 9.943047 40 H 2.673786 13.254272 11.195603 8.607778 8.223769 41 H 4.593419 10.782260 8.884602 6.286220 6.423887 42 H 11.050829 5.198768 2.576540 4.790044 6.250703 43 H 11.275527 4.796830 3.545796 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634698 2.242911 0.000000 39 H 8.334083 4.693355 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098345 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882814 10.717905 8.887743 43 H 3.195255 6.906436 8.553811 10.580872 9.396905 41 42 43 41 H 0.000000 42 H 6.536473 0.000000 43 H 7.011930 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203064 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815786992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000100 -0.000073 0.000048 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1149 255. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000129 -0.000000497 2 9 0.000000602 0.000001900 -0.000000488 3 9 0.000001381 -0.000000034 0.000000636 4 8 -0.000000466 0.000000039 -0.000000171 5 1 -0.000000362 0.000000111 -0.000000237 6 7 0.000000888 -0.000000137 0.000000468 7 7 0.000000156 0.000000001 -0.000000010 8 7 0.000000402 -0.000000364 0.000000398 9 7 -0.000000229 -0.000000255 -0.000000030 10 7 -0.000000693 -0.000000631 -0.000000005 11 6 0.000000313 0.000000014 0.000000088 12 6 0.000000908 -0.000000333 0.000000692 13 6 0.000000302 -0.000000613 0.000000382 14 6 0.000000043 -0.000000205 0.000000141 15 6 0.000000475 0.000000252 0.000000089 16 6 0.000000384 0.000000896 -0.000000180 17 6 0.000000748 0.000001411 -0.000000176 18 6 0.000001262 0.000001195 0.000000139 19 6 0.000001402 0.000000940 0.000000370 20 6 0.000001121 0.000000191 0.000000533 21 6 0.000000165 -0.000000228 0.000000138 22 6 -0.000000350 -0.000000098 -0.000000171 23 6 -0.000001159 0.000000029 -0.000000567 24 6 -0.000000761 -0.000000183 -0.000000313 25 6 -0.000000730 -0.000000271 -0.000000259 26 6 -0.000001208 -0.000000163 -0.000000508 27 6 -0.000001160 -0.000000220 -0.000000473 28 6 -0.000000712 -0.000000455 -0.000000133 29 6 -0.000000253 -0.000000558 0.000000138 30 6 -0.000000241 -0.000000410 0.000000088 31 6 -0.000000622 -0.000000562 -0.000000266 32 1 0.000000235 0.000000361 -0.000000049 33 1 0.000001250 -0.000000588 0.000000868 34 1 -0.000000082 0.000000946 -0.000000425 35 1 0.000001521 0.000001546 0.000000078 36 1 0.000000383 -0.000000564 0.000000403 37 1 -0.000001554 0.000000134 -0.000000818 38 1 -0.000001538 -0.000000023 -0.000000759 39 1 -0.000001502 -0.000000196 -0.000000683 40 1 0.000000121 -0.000000693 0.000000331 41 1 0.000000084 -0.000000504 0.000000256 42 1 0.000000599 -0.000000839 0.000000638 43 1 -0.000000123 -0.000000967 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 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 79 80 173 DE= -2.55D-11 DEPred=-8.74D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 2.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00227 0.00281 0.00359 0.00787 Eigenvalues --- 0.01136 0.01152 0.01561 0.01669 0.01779 Eigenvalues --- 0.01866 0.01898 0.01965 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02237 0.02331 0.02380 Eigenvalues --- 0.02465 0.02521 0.02562 0.02615 0.02696 Eigenvalues --- 0.03058 0.03576 0.04024 0.05289 0.05382 Eigenvalues --- 0.05651 0.05929 0.06477 0.06559 0.06982 Eigenvalues --- 0.07497 0.09207 0.09380 0.10395 0.12069 Eigenvalues --- 0.12995 0.14123 0.15111 0.15852 0.15888 Eigenvalues --- 0.15941 0.15981 0.16004 0.16019 0.16081 Eigenvalues --- 0.16514 0.17696 0.19498 0.19703 0.21235 Eigenvalues --- 0.21941 0.22294 0.22672 0.22866 0.23894 Eigenvalues --- 0.24010 0.24327 0.24400 0.24661 0.24977 Eigenvalues --- 0.25124 0.25803 0.26039 0.26911 0.28104 Eigenvalues --- 0.29183 0.29416 0.31019 0.31115 0.32565 Eigenvalues --- 0.33018 0.34353 0.34465 0.35031 0.35077 Eigenvalues --- 0.35270 0.35398 0.35406 0.35467 0.35496 Eigenvalues --- 0.35536 0.35568 0.35661 0.35754 0.35969 Eigenvalues --- 0.36051 0.36153 0.37269 0.40361 0.42709 Eigenvalues --- 0.42808 0.42976 0.46025 0.46239 0.46459 Eigenvalues --- 0.46701 0.47856 0.48419 0.48645 0.49335 Eigenvalues --- 0.50357 0.50939 0.51931 0.52961 0.54710 Eigenvalues --- 0.55086 0.56289 0.56487 0.59825 0.60701 Eigenvalues --- 0.64896 0.70412 1.34451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.24786313D-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: 0.87805 0.12195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00001 -0.00001 -0.08939 D76 3.02498 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 -0.00000 0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68620 -0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13882 0.00000 0.00002 0.00000 0.00002 3.13884 D86 -0.00278 0.00000 0.00002 0.00000 0.00002 -0.00277 D87 -0.00362 0.00000 0.00002 0.00000 0.00002 -0.00360 D88 3.13796 -0.00000 0.00002 -0.00000 0.00002 3.13798 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.769028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274835 7.320911 2 9 0 -1.123059 7.876791 3.772110 3 9 0 3.835505 9.718893 3.966031 4 8 0 3.139511 5.676844 4.877746 5 1 0 3.375751 5.429609 3.957692 6 7 0 5.315259 7.409272 0.968792 7 7 0 4.492613 6.003543 2.517640 8 7 0 4.995974 7.113676 3.109386 9 7 0 2.017742 7.547261 8.472104 10 7 0 -0.450945 9.375543 15.436314 11 6 0 4.704424 6.230975 1.235750 12 6 0 5.476665 7.937744 2.169080 13 6 0 4.934623 7.259123 4.554451 14 6 0 3.531353 6.986397 5.059809 15 6 0 2.381318 8.044126 4.921552 16 6 0 1.045417 7.519567 4.568106 17 6 0 0.091970 8.346688 4.105576 18 6 0 0.284459 9.777066 4.191865 19 6 0 1.559823 10.217620 4.181926 20 6 0 2.589993 9.395360 4.385756 21 6 0 3.041197 7.614140 6.291959 22 6 0 2.292249 6.927069 7.364076 23 6 0 1.092783 5.481150 8.897042 24 6 0 1.334489 6.743302 9.357974 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244967 6.523189 11.605690 27 6 0 -0.115646 7.053182 12.831494 28 6 0 0.219793 8.374862 13.142181 29 6 0 0.916701 9.154816 12.215391 30 6 0 1.272179 8.614029 10.991712 31 6 0 -0.151416 8.928555 14.411429 32 1 0 4.408221 5.522838 0.475166 33 1 0 5.924560 8.892986 2.399443 34 1 0 0.838229 6.466233 4.697956 35 1 0 -0.579188 10.397465 4.425230 36 1 0 3.648573 8.419271 6.691398 37 1 0 0.584089 4.666021 9.389173 38 1 0 -0.023003 5.497325 11.381914 39 1 0 -0.656138 6.448247 13.550072 40 1 0 1.176503 10.179082 12.456450 41 1 0 1.811959 9.211809 10.268433 42 1 0 5.280236 8.255159 4.811202 43 1 0 5.595954 6.520731 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037692 4.062938 4.797406 4.076062 7 N 5.585628 6.051324 4.041467 2.740021 1.910636 8 N 5.634112 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662435 5.322119 4.204312 5.168032 10 N 9.352004 11.779289 12.249855 11.749686 12.726852 11 C 6.837592 6.565165 4.513870 4.002517 3.133134 12 C 6.900882 6.791891 3.015780 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618589 2.337415 3.603349 2.806552 3.189199 17 C 4.741176 1.344730 3.989546 4.124539 4.394820 18 C 5.671780 2.401738 3.558695 5.043171 5.339598 19 C 5.857945 3.584032 2.339673 4.857800 5.125712 20 C 5.130547 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046634 4.660755 2.909081 3.875541 23 C 1.714927 6.075688 7.056619 4.514658 5.441670 24 C 2.543135 6.206949 6.646975 4.946501 5.920775 25 C 3.989144 7.223062 7.692594 6.401176 7.377799 26 C 4.705533 8.066518 9.026012 7.372918 8.336042 27 C 6.079395 9.152358 10.065488 8.703589 9.673169 28 C 6.767377 9.478900 9.953970 9.170875 10.148370 29 C 6.299369 8.779690 8.768668 8.418919 9.386889 30 C 4.984022 7.642207 7.559865 7.035237 8.002685 31 C 8.196883 10.735241 11.208324 10.596931 11.574288 32 H 7.352853 6.856092 5.488262 4.584326 3.633548 33 H 7.406261 7.251607 2.738698 4.923622 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839296 35 H 6.323620 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691397 8.094053 5.282511 6.154464 38 H 4.431329 8.048671 9.365097 7.234496 8.165487 39 H 6.775211 9.892790 11.078169 9.497960 10.455023 40 H 7.123122 9.273958 8.908944 9.031074 9.981136 41 H 4.918674 7.252504 6.638685 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603538 10.970625 16 C 5.585587 4.287878 4.230781 4.023355 11.126621 17 C 6.164488 5.232354 5.153830 4.838828 11.390300 18 C 6.426788 5.895004 5.519400 5.128035 11.275623 19 C 5.684571 5.397180 4.753098 5.074065 11.463574 20 C 4.800757 4.314423 3.553020 4.521193 11.461349 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345192 10.984157 4.878498 3.505835 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805741 10.184598 4.220038 3.506212 30 C 10.874597 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520328 34 H 5.902524 4.280465 4.497731 4.099277 11.199928 35 H 7.457933 6.976289 6.602813 5.589714 11.059148 36 H 6.045342 4.895753 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810068 4.102910 5.626888 39 H 13.959576 12.182855 11.891051 5.843220 3.488421 40 H 12.520681 11.278815 10.552378 4.848626 3.489105 41 H 10.099781 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124138 43 H 4.151366 2.778092 2.083262 5.080776 12.382845 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478078 17 C 5.829826 5.736915 4.983531 3.819726 2.449178 18 C 6.391358 5.868029 5.300522 4.368464 2.816441 19 C 5.870417 4.958935 4.503416 3.885667 2.438438 20 C 4.940312 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291935 10.882152 8.500262 7.339172 7.180178 27 C 12.584529 12.072426 9.698303 8.585112 8.353681 28 C 12.902374 12.175168 9.860203 8.844150 8.506487 29 C 11.976986 11.099680 8.855922 7.920908 7.521889 30 C 10.613106 9.796626 7.529117 6.552901 6.196920 31 C 14.298763 13.510444 11.216721 10.236579 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484127 4.174891 2.766663 2.218302 35 H 7.446406 6.914752 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728341 5.882283 38 H 11.217461 11.003558 8.619527 7.404039 7.348689 39 H 13.432250 13.013718 10.622398 9.482049 9.285705 40 H 12.407170 11.372993 9.224491 8.393382 7.923655 41 H 9.941885 8.980692 6.798059 5.919335 5.502435 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118187 4.180236 4.713451 4.635758 3.879626 23 C 4.785089 5.671956 6.422381 6.699596 6.157465 24 C 4.860965 5.630487 6.082348 6.238039 5.773443 25 C 6.105727 6.701411 6.967908 7.142117 6.826911 26 C 7.152697 7.720122 8.096547 8.395829 8.116401 27 C 8.357581 8.823713 9.067680 9.361404 9.172610 28 C 8.656093 9.037553 9.059719 9.245410 9.128759 29 C 7.821225 8.191602 8.072415 8.128943 8.010053 30 C 6.520121 6.991654 6.968942 7.001958 6.781280 31 C 10.015421 10.325135 10.263988 10.451448 10.404198 32 H 5.661054 6.307458 6.994120 6.625286 5.796128 33 H 5.513204 6.101511 5.983737 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718331 37 H 5.621230 6.458010 7.295517 7.673834 7.171086 38 H 7.187417 7.815189 8.373023 8.753647 8.424289 39 H 9.204277 9.662414 9.977063 10.338317 10.159110 40 H 8.325634 8.618062 8.322303 8.283488 8.230934 41 H 5.995414 6.456594 6.291060 6.174203 5.936742 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320591 4.694551 6.028794 35 H 4.933433 5.378254 6.852937 6.430166 7.136726 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351744 43 H 3.058583 4.074478 6.036185 6.089151 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642955 12.775556 11.401225 33 H 11.073784 12.194124 12.174532 11.022705 9.774944 34 H 6.933397 8.210288 8.679301 7.984138 6.664285 35 H 8.200504 9.058939 8.984127 8.029226 7.051729 36 H 6.271358 7.330506 7.305553 6.206339 4.917100 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740913 9.748211 8.641286 7.375094 43 H 8.490021 9.696161 9.919907 8.982793 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069458 5.609527 6.086301 0.000000 35 H 10.102716 8.014938 6.976102 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960581 5.188711 37 H 6.628214 9.737434 9.759313 5.031189 7.670945 38 H 4.579060 11.772576 11.295521 6.808509 8.527378 39 H 2.673688 14.051949 13.176451 8.977383 9.943087 40 H 2.673785 13.254274 11.195601 8.607782 8.223785 41 H 4.593419 10.782261 8.884601 6.286219 6.423891 42 H 11.050822 5.198768 2.576540 4.790043 6.250704 43 H 11.275517 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882806 10.717897 8.887740 43 H 3.195255 6.906439 8.553799 10.580858 9.396902 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011932 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813268786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000021 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2836 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 760. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000962 0.000000039 -0.000000532 2 9 0.000000700 0.000001947 -0.000000440 3 9 0.000001208 -0.000000132 0.000000729 4 8 -0.000000404 0.000000009 -0.000000235 5 1 -0.000000374 0.000000091 -0.000000211 6 7 0.000000883 -0.000000054 0.000000505 7 7 0.000000076 -0.000000080 0.000000088 8 7 0.000000430 -0.000000396 0.000000326 9 7 -0.000000346 -0.000000221 -0.000000030 10 7 -0.000000714 -0.000000583 0.000000010 11 6 0.000000382 0.000000119 0.000000162 12 6 0.000000921 -0.000000364 0.000000581 13 6 0.000000275 -0.000000620 0.000000375 14 6 0.000000052 -0.000000258 0.000000062 15 6 0.000000608 0.000000453 0.000000152 16 6 0.000000286 0.000000873 -0.000000221 17 6 0.000000633 0.000001311 -0.000000241 18 6 0.000001355 0.000001341 0.000000129 19 6 0.000001602 0.000000572 0.000000499 20 6 0.000001096 0.000000470 0.000000245 21 6 0.000000110 -0.000000213 0.000000161 22 6 -0.000000354 -0.000000169 -0.000000036 23 6 -0.000001139 0.000000025 -0.000000577 24 6 -0.000000688 -0.000000128 -0.000000308 25 6 -0.000000712 -0.000000252 -0.000000247 26 6 -0.000001188 -0.000000158 -0.000000523 27 6 -0.000001200 -0.000000324 -0.000000503 28 6 -0.000000696 -0.000000452 -0.000000184 29 6 -0.000000196 -0.000000525 0.000000053 30 6 -0.000000230 -0.000000450 0.000000054 31 6 -0.000000672 -0.000000564 -0.000000121 32 1 0.000000213 0.000000370 -0.000000035 33 1 0.000001234 -0.000000618 0.000000855 34 1 -0.000000091 0.000000917 -0.000000429 35 1 0.000001473 0.000001574 0.000000124 36 1 0.000000360 -0.000000529 0.000000414 37 1 -0.000001542 0.000000145 -0.000000828 38 1 -0.000001565 0.000000016 -0.000000765 39 1 -0.000001552 -0.000000169 -0.000000681 40 1 0.000000141 -0.000000689 0.000000362 41 1 0.000000113 -0.000000536 0.000000279 42 1 0.000000601 -0.000000807 0.000000634 43 1 -0.000000126 -0.000000985 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000653 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 0.000000038 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 79 80 174 DE= 1.23D-11 DEPred=-2.77D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00044 0.00227 0.00285 0.00353 0.00791 Eigenvalues --- 0.01107 0.01151 0.01561 0.01668 0.01772 Eigenvalues --- 0.01865 0.01894 0.01961 0.01986 0.02080 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02326 0.02379 Eigenvalues --- 0.02466 0.02518 0.02561 0.02608 0.02693 Eigenvalues --- 0.03059 0.03578 0.04032 0.05288 0.05381 Eigenvalues --- 0.05652 0.05928 0.06478 0.06559 0.06973 Eigenvalues --- 0.07497 0.09201 0.09372 0.10357 0.12034 Eigenvalues --- 0.12980 0.14106 0.15111 0.15852 0.15887 Eigenvalues --- 0.15941 0.15976 0.16003 0.16019 0.16080 Eigenvalues --- 0.16508 0.17696 0.19515 0.19697 0.21239 Eigenvalues --- 0.21939 0.22294 0.22674 0.22864 0.23891 Eigenvalues --- 0.24006 0.24324 0.24389 0.24661 0.24976 Eigenvalues --- 0.25119 0.25799 0.26038 0.26908 0.28059 Eigenvalues --- 0.29182 0.29340 0.30978 0.31091 0.32571 Eigenvalues --- 0.33015 0.34346 0.34451 0.35033 0.35078 Eigenvalues --- 0.35270 0.35394 0.35402 0.35464 0.35493 Eigenvalues --- 0.35537 0.35566 0.35661 0.35741 0.35968 Eigenvalues --- 0.36051 0.36153 0.37178 0.40350 0.42702 Eigenvalues --- 0.42792 0.42968 0.46023 0.46196 0.46485 Eigenvalues --- 0.46700 0.47845 0.48421 0.48586 0.49337 Eigenvalues --- 0.50292 0.50922 0.51906 0.52961 0.54684 Eigenvalues --- 0.54977 0.56272 0.56456 0.59803 0.60685 Eigenvalues --- 0.64897 0.69952 1.34140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.07258574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16125 0.83875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 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0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00000 0.00000 -0.08938 D76 3.02497 0.00000 0.00001 -0.00000 0.00000 3.02497 D77 1.25000 -0.00000 0.00001 -0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00001 -0.00000 0.00000 -1.91883 D79 -2.68621 -0.00000 0.00001 -0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00001 -0.00000 0.00000 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00002 0.00000 -0.00002 3.13883 D86 -0.00277 -0.00000 -0.00001 -0.00000 -0.00002 -0.00278 D87 -0.00360 -0.00000 -0.00002 -0.00000 -0.00002 -0.00362 D88 3.13798 -0.00000 -0.00001 -0.00000 -0.00002 3.13796 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.085514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736389 5.274834 7.320914 2 9 0 -1.123061 7.876785 3.772115 3 9 0 3.835501 9.718894 3.966028 4 8 0 3.139514 5.676844 4.877746 5 1 0 3.375754 5.429609 3.957693 6 7 0 5.315257 7.409273 0.968790 7 7 0 4.492614 6.003544 2.517640 8 7 0 4.995973 7.113678 3.109384 9 7 0 2.017743 7.547262 8.472104 10 7 0 -0.450948 9.375544 15.436313 11 6 0 4.704423 6.230976 1.235750 12 6 0 5.476664 7.937747 2.169078 13 6 0 4.934624 7.259126 4.554449 14 6 0 3.531354 6.986398 5.059809 15 6 0 2.381317 8.044124 4.921552 16 6 0 1.045417 7.519564 4.568108 17 6 0 0.091968 8.346683 4.105579 18 6 0 0.284455 9.777062 4.191868 19 6 0 1.559818 10.217617 4.181927 20 6 0 2.589990 9.395359 4.385755 21 6 0 3.041198 7.614140 6.291959 22 6 0 2.292251 6.927069 7.364077 23 6 0 1.092790 5.481149 8.897044 24 6 0 1.334492 6.743302 9.357974 25 6 0 0.942932 7.293602 10.668790 26 6 0 0.244954 6.523194 11.605684 27 6 0 -0.115660 7.053187 12.831487 28 6 0 0.219792 8.374863 13.142180 29 6 0 0.916713 9.154812 12.215395 30 6 0 1.272192 8.614025 10.991717 31 6 0 -0.151418 8.928556 14.411428 32 1 0 4.408221 5.522838 0.475166 33 1 0 5.924558 8.892989 2.399441 34 1 0 0.838230 6.466229 4.697959 35 1 0 -0.579192 10.397460 4.425234 36 1 0 3.648573 8.419273 6.691397 37 1 0 0.584099 4.666018 9.389176 38 1 0 -0.023027 5.497335 11.381902 39 1 0 -0.656163 6.448256 13.550060 40 1 0 1.176525 10.179075 12.456460 41 1 0 1.811982 9.211802 10.268442 42 1 0 5.280235 8.255163 4.811200 43 1 0 5.595956 6.520736 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596947 7.037694 4.062937 4.797406 4.076062 7 N 5.585628 6.051326 4.041466 2.740021 1.910636 8 N 5.634112 6.201945 2.977866 2.939054 2.486127 9 N 2.562875 5.662431 5.322119 4.204312 5.168032 10 N 9.352004 11.779284 12.249856 11.749686 12.726852 11 C 6.837592 6.565166 4.513869 4.002517 3.133134 12 C 6.900882 6.791893 3.015780 4.232119 3.728769 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806552 3.189199 17 C 4.741177 1.344730 3.989546 4.124539 4.394820 18 C 5.671780 2.401738 3.558695 5.043171 5.339599 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235871 2.400579 3.214483 22 C 1.743768 5.046633 4.660755 2.909081 3.875541 23 C 1.714927 6.075686 7.056619 4.514658 5.441670 24 C 2.543135 6.206945 6.646975 4.946501 5.920775 25 C 3.989144 7.223057 7.692595 6.401176 7.377799 26 C 4.705533 8.066503 9.026011 7.372919 8.336043 27 C 6.079395 9.152343 10.065487 8.703589 9.673169 28 C 6.767377 9.478895 9.953971 9.170875 10.148370 29 C 6.299369 8.779693 8.768670 8.418919 9.386889 30 C 4.984022 7.642212 7.559867 7.035237 8.002685 31 C 8.196883 10.735236 11.208324 10.596931 11.574288 32 H 7.352854 6.856094 5.488261 4.584326 3.633548 33 H 7.406261 7.251609 2.738699 4.923622 4.573789 34 H 3.017616 2.587183 4.483211 2.439541 2.839296 35 H 6.323620 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282511 6.154464 38 H 4.431329 8.048647 9.365095 7.234496 8.165488 39 H 6.775211 9.892770 11.078167 9.497961 10.455023 40 H 7.123122 9.273968 8.908948 9.031074 9.981136 41 H 4.918674 7.252518 6.638690 6.581631 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324713 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794777 3.314530 3.603537 10.970624 16 C 5.585588 4.287879 4.230782 4.023353 11.126618 17 C 6.164490 5.232355 5.153831 4.838825 11.390296 18 C 6.426789 5.895004 5.519401 5.128032 11.275618 19 C 5.684573 5.397180 4.753099 5.074063 11.463571 20 C 4.800757 4.314423 3.553020 4.521192 11.461348 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805740 10.184598 4.220037 3.506213 30 C 10.874597 9.433754 8.845832 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902525 4.280465 4.497731 4.099275 11.199926 35 H 7.457935 6.976290 6.602814 5.589710 11.059142 36 H 6.045342 4.895753 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856884 9.961045 9.810071 4.102910 5.626888 39 H 13.959576 12.182855 11.891053 5.843220 3.488421 40 H 12.520681 11.278814 10.552377 4.848626 3.489105 41 H 10.099781 8.806455 8.111229 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124138 43 H 4.151366 2.778092 2.083262 5.080777 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568593 0.000000 16 C 5.114040 5.056300 3.897941 2.589579 1.478078 17 C 5.829827 5.736917 4.983531 3.819726 2.449178 18 C 6.391359 5.868031 5.300522 4.368464 2.816441 19 C 5.870418 4.958936 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971849 26 C 11.291935 10.882154 8.500265 7.339173 7.180174 27 C 12.584529 12.072427 9.698306 8.585112 8.353677 28 C 12.902374 12.175168 9.860204 8.844150 8.506486 29 C 11.976986 11.099680 8.855921 7.920908 7.521891 30 C 10.613106 9.796626 7.529115 6.552901 6.196922 31 C 14.298763 13.510445 11.216722 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195160 5.484128 4.174891 2.766663 2.218302 35 H 7.446407 6.914753 6.345708 5.379091 3.814333 36 H 5.972232 4.901546 2.750711 2.174615 2.208852 37 H 9.268470 9.315107 7.001847 5.728341 5.882284 38 H 11.217461 11.003560 8.619532 7.404039 7.348683 39 H 13.432250 13.013719 10.622402 9.482049 9.285700 40 H 12.407171 11.372993 9.224488 8.393381 7.923659 41 H 9.941885 8.980691 6.798055 5.919335 5.502440 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118186 4.180234 4.713450 4.635757 3.879626 23 C 4.785088 5.671955 6.422379 6.699596 6.157465 24 C 4.860963 5.630484 6.082345 6.238037 5.773442 25 C 6.105725 6.701407 6.967903 7.142115 6.826910 26 C 7.152689 7.720109 8.096535 8.395820 8.116396 27 C 8.357574 8.823702 9.067668 9.361396 9.172605 28 C 8.656090 9.037549 9.059714 9.245407 9.128758 29 C 7.821228 8.191606 8.072418 8.128945 8.010055 30 C 6.520124 6.991659 6.968947 7.001962 6.781283 31 C 10.015419 10.325131 10.263983 10.451445 10.404197 32 H 5.661055 6.307459 6.994122 6.625287 5.796127 33 H 5.513205 6.101513 5.983739 4.897229 3.913715 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727517 2.718332 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187404 7.815171 8.373004 8.753634 8.424282 39 H 9.204267 9.662399 9.977047 10.338306 10.159104 40 H 8.325640 8.618070 8.322312 8.283495 8.230939 41 H 5.995423 6.456606 6.291074 6.174214 5.936749 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071601 4.320591 4.694549 6.028792 35 H 4.933433 5.378252 6.852936 6.430162 7.136721 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036185 6.089152 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642955 12.775557 11.401226 33 H 11.073786 12.194125 12.174533 11.022705 9.774944 34 H 6.933389 8.210281 8.679298 7.984140 6.664288 35 H 8.200489 9.058925 8.984121 8.029230 7.051735 36 H 6.271360 7.330508 7.305554 6.206338 4.917099 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740915 9.748212 8.641285 7.375092 43 H 8.490027 9.696166 9.919908 8.982790 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069456 5.609527 6.086302 0.000000 35 H 10.102710 8.014940 6.976104 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188711 37 H 6.628214 9.737435 9.759313 5.031189 7.670945 38 H 4.579060 11.772574 11.295524 6.808496 8.527355 39 H 2.673688 14.051948 13.176453 8.977373 9.943067 40 H 2.673785 13.254275 11.195600 8.607787 8.223796 41 H 4.593419 10.782262 8.884599 6.286227 6.423907 42 H 11.050823 5.198768 2.576540 4.790043 6.250704 43 H 11.275518 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634698 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514896 6.336638 4.950989 4.298106 0.000000 41 H 4.098344 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882811 10.717901 8.887737 43 H 3.195254 6.906438 8.553808 10.580866 9.396897 41 42 43 41 H 0.000000 42 H 6.536470 0.000000 43 H 7.011925 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813617763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000012 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1149 255. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000100 -0.000000547 2 9 0.000000622 0.000001914 -0.000000475 3 9 0.000001279 -0.000000100 0.000000717 4 8 -0.000000397 0.000000017 -0.000000243 5 1 -0.000000376 0.000000078 -0.000000222 6 7 0.000000891 -0.000000061 0.000000494 7 7 0.000000052 -0.000000101 0.000000121 8 7 0.000000432 -0.000000385 0.000000347 9 7 -0.000000239 -0.000000238 -0.000000050 10 7 -0.000000686 -0.000000594 -0.000000003 11 6 0.000000422 0.000000158 0.000000154 12 6 0.000000903 -0.000000389 0.000000548 13 6 0.000000237 -0.000000630 0.000000384 14 6 0.000000053 -0.000000199 0.000000099 15 6 0.000000506 0.000000363 0.000000151 16 6 0.000000343 0.000000889 -0.000000191 17 6 0.000000777 0.000001320 -0.000000191 18 6 0.000001292 0.000001314 0.000000102 19 6 0.000001546 0.000000683 0.000000454 20 6 0.000001105 0.000000349 0.000000354 21 6 0.000000074 -0.000000217 0.000000151 22 6 -0.000000317 -0.000000176 -0.000000084 23 6 -0.000001163 0.000000015 -0.000000600 24 6 -0.000000711 -0.000000146 -0.000000277 25 6 -0.000000717 -0.000000240 -0.000000255 26 6 -0.000001157 -0.000000179 -0.000000476 27 6 -0.000001125 -0.000000233 -0.000000443 28 6 -0.000000702 -0.000000421 -0.000000123 29 6 -0.000000296 -0.000000564 0.000000117 30 6 -0.000000284 -0.000000410 0.000000046 31 6 -0.000000658 -0.000000625 -0.000000249 32 1 0.000000221 0.000000371 -0.000000030 33 1 0.000001231 -0.000000616 0.000000854 34 1 -0.000000088 0.000000975 -0.000000437 35 1 0.000001494 0.000001572 0.000000108 36 1 0.000000341 -0.000000531 0.000000405 37 1 -0.000001561 0.000000144 -0.000000827 38 1 -0.000001519 -0.000000015 -0.000000753 39 1 -0.000001492 -0.000000189 -0.000000671 40 1 0.000000098 -0.000000687 0.000000329 41 1 0.000000071 -0.000000513 0.000000241 42 1 0.000000602 -0.000000812 0.000000629 43 1 -0.000000115 -0.000000991 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000042 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 79 80 175 DE= -1.41D-11 DEPred=-8.09D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00024 0.00227 0.00276 0.00360 0.00785 Eigenvalues --- 0.01150 0.01160 0.01561 0.01668 0.01784 Eigenvalues --- 0.01866 0.01901 0.01967 0.01984 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02237 0.02333 0.02381 Eigenvalues --- 0.02465 0.02522 0.02563 0.02619 0.02703 Eigenvalues --- 0.03061 0.03573 0.04018 0.05289 0.05385 Eigenvalues --- 0.05650 0.05930 0.06476 0.06558 0.06981 Eigenvalues --- 0.07497 0.09213 0.09392 0.10436 0.12102 Eigenvalues --- 0.13009 0.14169 0.15115 0.15851 0.15890 Eigenvalues --- 0.15942 0.15986 0.16004 0.16019 0.16082 Eigenvalues --- 0.16524 0.17696 0.19479 0.19693 0.21235 Eigenvalues --- 0.21940 0.22294 0.22668 0.22867 0.23893 Eigenvalues --- 0.24014 0.24322 0.24418 0.24658 0.24977 Eigenvalues --- 0.25128 0.25809 0.26040 0.26916 0.28118 Eigenvalues --- 0.29185 0.29494 0.31038 0.31166 0.32558 Eigenvalues --- 0.33013 0.34365 0.34487 0.35028 0.35078 Eigenvalues --- 0.35271 0.35399 0.35410 0.35470 0.35496 Eigenvalues --- 0.35540 0.35572 0.35662 0.35760 0.35969 Eigenvalues --- 0.36051 0.36152 0.37346 0.40371 0.42713 Eigenvalues --- 0.42820 0.42978 0.46024 0.46283 0.46445 Eigenvalues --- 0.46710 0.47862 0.48422 0.48706 0.49346 Eigenvalues --- 0.50400 0.50951 0.51944 0.52961 0.54721 Eigenvalues --- 0.55259 0.56288 0.56500 0.59834 0.60735 Eigenvalues --- 0.64896 0.70768 1.34938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.96783552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40937 0.59063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 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D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 -0.00000 0.00001 0.00001 -0.08938 D76 3.02497 -0.00000 -0.00000 0.00001 0.00001 3.02498 D77 1.25000 0.00000 -0.00000 0.00001 0.00001 1.25001 D78 -1.91883 0.00000 -0.00000 0.00001 0.00001 -1.91882 D79 -2.68621 0.00000 -0.00000 0.00001 0.00001 -2.68620 D80 0.42814 0.00000 -0.00000 0.00001 0.00001 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13883 0.00000 0.00001 -0.00000 0.00001 3.13883 D86 -0.00278 0.00000 0.00001 -0.00000 0.00001 -0.00277 D87 -0.00362 0.00000 0.00001 0.00000 0.00001 -0.00361 D88 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000012 0.000004 NO Predicted change in Energy=-7.434259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736400 5.274828 7.320917 2 9 0 -1.123062 7.876799 3.772133 3 9 0 3.835506 9.718891 3.966025 4 8 0 3.139514 5.676843 4.877744 5 1 0 3.375751 5.429608 3.957689 6 7 0 5.315249 7.409272 0.968785 7 7 0 4.492608 6.003543 2.517635 8 7 0 4.995971 7.113675 3.109380 9 7 0 2.017748 7.547259 8.472104 10 7 0 -0.450970 9.375552 15.436300 11 6 0 4.704414 6.230976 1.235745 12 6 0 5.476660 7.937744 2.169073 13 6 0 4.934626 7.259121 4.554445 14 6 0 3.531356 6.986395 5.059807 15 6 0 2.381322 8.044125 4.921556 16 6 0 1.045419 7.519569 4.568115 17 6 0 0.091970 8.346692 4.105593 18 6 0 0.284462 9.777070 4.191886 19 6 0 1.559827 10.217621 4.181940 20 6 0 2.589997 9.395359 4.385760 21 6 0 3.041205 7.614137 6.291960 22 6 0 2.292259 6.927065 7.364078 23 6 0 1.092800 5.481144 8.897047 24 6 0 1.334498 6.743299 9.357975 25 6 0 0.942934 7.293600 10.668788 26 6 0 0.244965 6.523189 11.605687 27 6 0 -0.115655 7.053185 12.831487 28 6 0 0.219782 8.374866 13.142173 29 6 0 0.916695 9.154818 12.215385 30 6 0 1.272180 8.614028 10.991709 31 6 0 -0.151435 8.928561 14.411418 32 1 0 4.408208 5.522840 0.475161 33 1 0 5.924557 8.892985 2.399435 34 1 0 0.838230 6.466234 4.697964 35 1 0 -0.579182 10.397470 4.425259 36 1 0 3.648583 8.419267 6.691398 37 1 0 0.584109 4.666013 9.389179 38 1 0 -0.023004 5.497326 11.381911 39 1 0 -0.656151 6.448251 13.550063 40 1 0 1.176495 10.179084 12.456444 41 1 0 1.811963 9.211807 10.268432 42 1 0 5.280240 8.255157 4.811196 43 1 0 5.595958 6.520729 5.014219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247917 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124694 4.313860 0.981547 0.000000 6 N 7.596946 7.037698 4.062933 4.797405 4.076061 7 N 5.585626 6.051330 4.041464 2.740020 1.910635 8 N 5.634111 6.201949 2.977864 2.939053 2.486126 9 N 2.562875 5.662421 5.322122 4.204312 5.168033 10 N 9.352004 11.779252 12.249856 11.749687 12.726853 11 C 6.837591 6.565171 4.513865 4.002516 3.133132 12 C 6.900881 6.791895 3.015777 4.232118 3.728768 13 C 4.671127 6.139146 2.757675 2.414654 2.476555 14 C 3.356180 4.910655 2.958953 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958653 16 C 3.618595 2.337415 3.603348 2.806553 3.189201 17 C 4.741182 1.344730 3.989545 4.124541 4.394824 18 C 5.671785 2.401738 3.558695 5.043172 5.339602 19 C 5.857948 3.584031 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874386 3.235874 2.400579 3.214484 22 C 1.743768 5.046630 4.660758 2.909081 3.875541 23 C 1.714927 6.075684 7.056622 4.514657 5.441670 24 C 2.543135 6.206935 6.646978 4.946502 5.920775 25 C 3.989144 7.223040 7.692597 6.401177 7.377799 26 C 4.705533 8.066493 9.026014 7.372919 8.336043 27 C 6.079395 9.152328 10.065490 8.703590 9.673170 28 C 6.767377 9.478869 9.953972 9.170875 10.148371 29 C 6.299370 8.779661 8.768670 8.418920 9.386889 30 C 4.984022 7.642183 7.559868 7.035237 8.002686 31 C 8.196883 10.735206 11.208325 10.596932 11.574289 32 H 7.352852 6.856099 5.488257 4.584325 3.633547 33 H 7.406260 7.251611 2.738696 4.923621 4.573789 34 H 3.017622 2.587184 4.483210 2.439542 2.839298 35 H 6.323623 2.660106 4.490082 6.026422 6.367085 36 H 3.733662 5.620051 3.025165 3.327069 4.060254 37 H 2.444614 6.691396 8.094057 5.282510 6.154464 38 H 4.431330 8.048648 9.365099 7.234496 8.165488 39 H 6.775212 9.892759 11.078170 9.497961 10.455023 40 H 7.123122 9.273928 8.908947 9.031075 9.981137 41 H 4.918674 7.252483 6.638689 6.581632 7.521698 42 H 5.266864 6.498082 2.223530 3.351841 3.512730 43 H 4.665759 6.966127 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149523 0.000000 10 N 15.697915 14.237322 13.665220 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602172 13 C 3.608930 2.433198 1.453661 4.892776 12.324719 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963402 3.794777 3.314530 3.603534 10.970617 16 C 5.585588 4.287880 4.230783 4.023347 11.126603 17 C 6.164492 5.232358 5.153834 4.838815 11.390271 18 C 6.426793 5.895008 5.519403 5.128022 11.275590 19 C 5.684574 5.397182 4.753100 5.074055 11.463552 20 C 4.800756 4.314423 3.553019 4.521189 11.461340 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251794 1.377661 6.860226 25 C 10.640516 8.983637 8.579286 2.458656 5.385783 26 C 11.816793 10.045157 9.752332 3.743103 4.826376 27 C 13.051637 11.345192 10.984160 4.878498 3.505835 28 C 13.232065 11.694487 11.183002 5.072195 2.591197 29 C 12.201648 10.805741 10.184601 4.220037 3.506212 30 C 10.874597 9.433754 8.845835 2.835891 4.827376 31 C 14.590999 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345164 14.520333 34 H 5.902524 4.280466 4.497732 4.099270 11.199913 35 H 7.457939 6.976294 6.602816 5.589696 11.059104 36 H 6.045343 4.895754 4.043623 2.567282 9.705366 37 H 10.040527 8.017697 8.055523 3.346329 7.734263 38 H 11.856883 9.961044 9.810070 4.102910 5.626888 39 H 13.959576 12.182855 11.891054 5.843220 3.488421 40 H 12.520681 11.278815 10.552381 4.848626 3.489105 41 H 10.099781 8.806456 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124145 43 H 4.151366 2.778092 2.083262 5.080780 12.382857 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696360 1.568593 0.000000 16 C 5.114040 5.056300 3.897942 2.589579 1.478079 17 C 5.829830 5.736919 4.983532 3.819727 2.449179 18 C 6.391363 5.868033 5.300523 4.368464 2.816441 19 C 5.870420 4.958937 4.503416 3.885666 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616973 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808486 8.382393 6.025022 4.833169 4.740233 25 C 10.210789 9.654779 7.302054 6.185061 5.971845 26 C 11.291934 10.882154 8.500266 7.339173 7.180173 27 C 12.584528 12.072428 9.698308 8.585113 8.353675 28 C 12.902373 12.175170 9.860209 8.844151 8.506480 29 C 11.976985 11.099682 8.855927 7.920909 7.521883 30 C 10.613106 9.796628 7.529121 6.552902 6.196915 31 C 14.298762 13.510447 11.216727 10.236581 9.861774 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484128 4.174892 2.766664 2.218302 35 H 7.446412 6.914756 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001846 5.728341 5.882284 38 H 11.217460 11.003560 8.619531 7.404039 7.348684 39 H 13.432249 13.013720 10.622403 9.482050 9.285699 40 H 12.407170 11.372996 9.224496 8.393383 7.923649 41 H 9.941884 8.980693 6.798063 5.919336 5.502430 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663987 2.647630 22 C 3.118185 4.180232 4.713447 4.635754 3.879627 23 C 4.785088 5.671954 6.422377 6.699594 6.157466 24 C 4.860958 5.630476 6.082337 6.238031 5.773441 25 C 6.105717 6.701394 6.967889 7.142105 6.826907 26 C 7.152685 7.720102 8.096527 8.395815 8.116396 27 C 8.357567 8.823690 9.067655 9.361387 9.172603 28 C 8.656077 9.037528 9.059691 9.245391 9.128751 29 C 7.821211 8.191579 8.072388 8.128925 8.010045 30 C 6.520109 6.991635 6.968920 7.001943 6.781274 31 C 10.015405 10.325108 10.263957 10.451427 10.404190 32 H 5.661056 6.307463 6.994126 6.625289 5.796127 33 H 5.513205 6.101514 5.983741 4.897229 3.913714 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405508 3.727514 2.718332 37 H 5.621231 6.458009 7.295515 7.673833 7.171088 38 H 7.187406 7.815172 8.373005 8.753635 8.424284 39 H 9.204263 9.662390 9.977037 10.338300 10.159103 40 H 8.325619 8.618038 8.322275 8.283469 8.230927 41 H 5.995404 6.456577 6.291040 6.174190 5.936738 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478480 10.911176 33 H 5.010082 6.458026 8.786665 8.608778 9.785540 34 H 2.951543 3.071601 4.320591 4.694545 6.028785 35 H 4.933429 5.378247 6.852932 6.430149 7.136701 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474873 6.207076 7.351749 43 H 3.058582 4.074479 6.036184 6.089154 7.363567 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925682 13.247116 13.642953 12.775554 11.401224 33 H 11.073787 12.194127 12.174536 11.022709 9.774947 34 H 6.933386 8.210275 8.679287 7.984126 6.664275 35 H 8.200476 9.058906 8.984089 8.029190 7.051700 36 H 6.271360 7.330509 7.305556 6.206342 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740919 9.748218 8.641292 7.375099 43 H 8.490029 9.696170 9.919916 8.982802 7.668595 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069444 5.609527 6.086302 0.000000 35 H 10.102675 8.014945 6.976106 4.187844 0.000000 36 H 8.619642 6.899850 4.881128 3.960581 5.188706 37 H 6.628214 9.737433 9.759313 5.031190 7.670941 38 H 4.579060 11.772573 11.295523 6.808499 8.527353 39 H 2.673688 14.051946 13.176454 8.977370 9.943053 40 H 2.673785 13.254272 11.195605 8.607770 8.223748 41 H 4.593419 10.782259 8.884603 6.286210 6.423864 42 H 11.050829 5.198768 2.576540 4.790043 6.250702 43 H 11.275528 4.796830 3.545796 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950988 4.298106 0.000000 41 H 4.098348 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882811 10.717903 8.887747 43 H 3.195254 6.906437 8.553806 10.580868 9.396911 41 42 43 41 H 0.000000 42 H 6.536478 0.000000 43 H 7.011938 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816193131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1153. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000131 -0.000000523 2 9 0.000000599 0.000001878 -0.000000502 3 9 0.000001345 -0.000000058 0.000000681 4 8 -0.000000442 0.000000037 -0.000000185 5 1 -0.000000371 0.000000109 -0.000000228 6 7 0.000000906 -0.000000126 0.000000474 7 7 0.000000119 -0.000000036 0.000000020 8 7 0.000000414 -0.000000343 0.000000391 9 7 -0.000000216 -0.000000284 -0.000000027 10 7 -0.000000611 -0.000000718 -0.000000185 11 6 0.000000363 0.000000058 0.000000106 12 6 0.000000885 -0.000000371 0.000000642 13 6 0.000000234 -0.000000627 0.000000397 14 6 0.000000070 -0.000000202 0.000000150 15 6 0.000000435 0.000000278 0.000000083 16 6 0.000000373 0.000000894 -0.000000171 17 6 0.000000778 0.000001449 -0.000000151 18 6 0.000001289 0.000001151 0.000000112 19 6 0.000001411 0.000000897 0.000000343 20 6 0.000001145 0.000000255 0.000000538 21 6 0.000000141 -0.000000250 0.000000144 22 6 -0.000000338 -0.000000113 -0.000000149 23 6 -0.000001164 0.000000045 -0.000000571 24 6 -0.000000761 -0.000000148 -0.000000307 25 6 -0.000000744 -0.000000250 -0.000000253 26 6 -0.000001194 -0.000000138 -0.000000553 27 6 -0.000001187 -0.000000288 -0.000000501 28 6 -0.000000677 -0.000000488 -0.000000195 29 6 -0.000000184 -0.000000527 0.000000086 30 6 -0.000000247 -0.000000470 0.000000055 31 6 -0.000000750 -0.000000417 0.000000081 32 1 0.000000243 0.000000365 -0.000000047 33 1 0.000001241 -0.000000595 0.000000862 34 1 -0.000000082 0.000000953 -0.000000426 35 1 0.000001517 0.000001568 0.000000068 36 1 0.000000367 -0.000000544 0.000000393 37 1 -0.000001553 0.000000132 -0.000000822 38 1 -0.000001577 -0.000000008 -0.000000772 39 1 -0.000001542 -0.000000181 -0.000000675 40 1 0.000000156 -0.000000696 0.000000367 41 1 0.000000114 -0.000000515 0.000000271 42 1 0.000000604 -0.000000823 0.000000638 43 1 -0.000000109 -0.000000983 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000654 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 0.000000052 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 79 80 176 DE= -3.23D-11 DEPred=-7.43D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00045 0.00228 0.00288 0.00354 0.00786 Eigenvalues --- 0.01123 0.01153 0.01561 0.01670 0.01779 Eigenvalues --- 0.01866 0.01898 0.01965 0.01985 0.02079 Eigenvalues --- 0.02121 0.02137 0.02171 0.02202 0.02211 Eigenvalues --- 0.02221 0.02234 0.02238 0.02327 0.02379 Eigenvalues --- 0.02466 0.02522 0.02563 0.02613 0.02695 Eigenvalues --- 0.03058 0.03579 0.04028 0.05290 0.05381 Eigenvalues --- 0.05652 0.05925 0.06478 0.06559 0.06970 Eigenvalues --- 0.07496 0.09201 0.09368 0.10367 0.12037 Eigenvalues --- 0.12967 0.14108 0.15111 0.15851 0.15887 Eigenvalues --- 0.15941 0.15975 0.16003 0.16019 0.16079 Eigenvalues --- 0.16510 0.17697 0.19506 0.19676 0.21236 Eigenvalues --- 0.21938 0.22295 0.22670 0.22863 0.23889 Eigenvalues --- 0.24005 0.24320 0.24388 0.24661 0.24976 Eigenvalues --- 0.25114 0.25798 0.26035 0.26868 0.28047 Eigenvalues --- 0.29176 0.29331 0.30973 0.31091 0.32570 Eigenvalues --- 0.33012 0.34339 0.34445 0.35031 0.35076 Eigenvalues --- 0.35270 0.35394 0.35402 0.35463 0.35492 Eigenvalues --- 0.35537 0.35566 0.35660 0.35741 0.35968 Eigenvalues --- 0.36051 0.36153 0.37157 0.40348 0.42702 Eigenvalues --- 0.42790 0.42971 0.46022 0.46196 0.46471 Eigenvalues --- 0.46698 0.47847 0.48420 0.48583 0.49323 Eigenvalues --- 0.50267 0.50909 0.51909 0.52961 0.54644 Eigenvalues --- 0.54985 0.56266 0.56459 0.59804 0.60671 Eigenvalues --- 0.64897 0.69806 1.34044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.83899061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57076 0.42924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 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3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00001 -0.00001 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00001 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00002 -0.00003 -0.08940 D76 3.02498 -0.00000 -0.00000 -0.00002 -0.00003 3.02495 D77 1.25001 -0.00000 -0.00000 -0.00002 -0.00002 1.24999 D78 -1.91882 -0.00000 -0.00000 -0.00002 -0.00002 -1.91884 D79 -2.68620 -0.00000 -0.00000 -0.00002 -0.00002 -2.68622 D80 0.42815 -0.00000 -0.00000 -0.00002 -0.00002 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 -0.00000 -0.00000 0.00000 0.00000 3.13883 D86 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D87 -0.00361 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D88 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000030 0.000004 NO Predicted change in Energy=-2.162320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736355 5.274846 7.320903 2 9 0 -1.123057 7.876772 3.772070 3 9 0 3.835498 9.718898 3.966034 4 8 0 3.139510 5.676848 4.877750 5 1 0 3.375757 5.429610 3.957699 6 7 0 5.315274 7.409272 0.968804 7 7 0 4.492627 6.003543 2.517651 8 7 0 4.995978 7.113680 3.109397 9 7 0 2.017732 7.547266 8.472104 10 7 0 -0.450902 9.375528 15.436338 11 6 0 4.704443 6.230973 1.235762 12 6 0 5.476671 7.937748 2.169092 13 6 0 4.934619 7.259131 4.554461 14 6 0 3.531346 6.986402 5.059812 15 6 0 2.381308 8.044126 4.921545 16 6 0 1.045412 7.519561 4.568090 17 6 0 0.091966 8.346676 4.105545 18 6 0 0.284449 9.777055 4.191829 19 6 0 1.559811 10.217615 4.181901 20 6 0 2.589982 9.395360 4.385746 21 6 0 3.041181 7.614147 6.291957 22 6 0 2.292231 6.927077 7.364073 23 6 0 1.092762 5.481159 8.897037 24 6 0 1.334477 6.743308 9.357972 25 6 0 0.942928 7.293604 10.668793 26 6 0 0.244956 6.523194 11.605690 27 6 0 -0.115645 7.053183 12.831499 28 6 0 0.219813 8.374856 13.142194 29 6 0 0.916729 9.154807 12.215407 30 6 0 1.272195 8.614024 10.991723 31 6 0 -0.151383 8.928545 14.411448 32 1 0 4.408249 5.522832 0.475178 33 1 0 5.924559 8.892993 2.399454 34 1 0 0.838227 6.466226 4.697942 35 1 0 -0.579203 10.397452 4.425181 36 1 0 3.648552 8.419282 6.691396 37 1 0 0.584065 4.666031 9.389166 38 1 0 -0.023030 5.497336 11.381906 39 1 0 -0.656144 6.448250 13.550074 40 1 0 1.176546 10.179068 12.456474 41 1 0 1.811981 9.211802 10.268447 42 1 0 5.280228 8.255168 4.811212 43 1 0 5.595949 6.520742 5.014243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247902 0.000000 3 F 5.950726 5.293233 0.000000 4 O 2.845953 4.922568 4.201642 0.000000 5 H 3.744694 5.124684 4.313864 0.981546 0.000000 6 N 7.596947 7.037682 4.062942 4.797406 4.076062 7 N 5.585630 6.051319 4.041472 2.740022 1.910637 8 N 5.634115 6.201939 2.977869 2.939054 2.486127 9 N 2.562875 5.662459 5.322116 4.204311 5.168032 10 N 9.352004 11.779356 12.249857 11.749684 12.726852 11 C 6.837593 6.565156 4.513876 4.002518 3.133134 12 C 6.900882 6.791882 3.015783 4.232118 3.728769 13 C 4.671133 6.139141 2.757674 2.414654 2.476554 14 C 3.356181 4.910653 2.958951 1.378990 1.913756 15 C 3.720457 3.691866 2.415063 2.486121 2.958653 16 C 3.618581 2.337415 3.603350 2.806551 3.189197 17 C 4.741168 1.344730 3.989547 4.124537 4.394817 18 C 5.671774 2.401738 3.558696 5.043170 5.339596 19 C 5.857940 3.584032 2.339673 4.857800 5.125712 20 C 5.130542 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874390 3.235866 2.400578 3.214483 22 C 1.743768 5.046643 4.660751 2.909081 3.875541 23 C 1.714927 6.075697 7.056615 4.514658 5.441671 24 C 2.543135 6.206973 6.646972 4.946501 5.920775 25 C 3.989144 7.223100 7.692593 6.401175 7.377798 26 C 4.705533 8.066550 9.026010 7.372918 8.336042 27 C 6.079395 9.152400 10.065487 8.703588 9.673169 28 C 6.767377 9.478956 9.953971 9.170873 10.148370 29 C 6.299369 8.779752 8.768670 8.418917 9.386888 30 C 4.984022 7.642262 7.559866 7.035235 8.002685 31 C 8.196883 10.735304 11.208325 10.596929 11.574288 32 H 7.352854 6.856083 5.488268 4.584328 3.633549 33 H 7.406261 7.251598 2.738698 4.923621 4.573789 34 H 3.017606 2.587183 4.483212 2.439540 2.839294 35 H 6.323615 2.660105 4.490082 6.026421 6.367080 36 H 3.733665 5.620056 3.025152 3.327068 4.060253 37 H 2.444614 6.691405 8.094050 5.282511 6.154464 38 H 4.431329 8.048688 9.365094 7.234496 8.165488 39 H 6.775211 9.892827 11.078167 9.497960 10.455023 40 H 7.123121 9.274029 8.908948 9.031072 9.981135 41 H 4.918674 7.252563 6.638687 6.581629 7.521696 42 H 5.266869 6.498081 2.223527 3.351841 3.512730 43 H 4.665770 6.966122 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149519 0.000000 10 N 15.697914 14.237318 13.665210 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602163 13 C 3.608930 2.433198 1.453661 4.892768 12.324700 14 C 4.483031 2.890095 2.442431 3.774829 11.368313 15 C 4.963402 3.794780 3.314531 3.603544 10.970640 16 C 5.585583 4.287878 4.230780 4.023369 11.126653 17 C 6.164480 5.232350 5.153826 4.838849 11.390352 18 C 6.426779 5.895000 5.519396 5.128058 11.275680 19 C 5.684566 5.397179 4.753096 5.074080 11.463613 20 C 4.800756 4.314425 3.553020 4.521199 11.461368 21 C 5.792187 4.352714 3.768340 2.409349 9.945694 22 C 7.090188 5.402079 5.044535 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983637 8.579281 2.458656 5.385783 26 C 11.816793 10.045157 9.752327 3.743103 4.826375 27 C 13.051636 11.345191 10.984154 4.878498 3.505834 28 C 13.232064 11.694485 11.182994 5.072195 2.591197 29 C 12.201647 10.805739 10.184592 4.220037 3.506213 30 C 10.874595 9.433752 8.845828 2.835891 4.827376 31 C 14.590998 13.099041 12.550914 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345159 14.520320 34 H 5.902521 4.280465 4.497730 4.099290 11.199957 35 H 7.457923 6.976286 6.602809 5.589742 11.059221 36 H 6.045341 4.895754 4.043622 2.567276 9.705356 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856884 9.961045 9.810068 4.102910 5.626888 39 H 13.959575 12.182855 11.891048 5.843220 3.488420 40 H 12.520679 11.278812 10.552370 4.848626 3.489105 41 H 10.099779 8.806453 8.111224 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124124 43 H 4.151366 2.778090 2.083262 5.080767 12.382822 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143499 2.696362 1.568594 0.000000 16 C 5.114037 5.056295 3.897940 2.589578 1.478078 17 C 5.829820 5.736908 4.983529 3.819725 2.449178 18 C 6.391352 5.868022 5.300521 4.368464 2.816441 19 C 5.870414 4.958930 4.503416 3.885668 2.438438 20 C 4.940313 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594231 1.467142 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503034 8.397543 6.064571 4.789232 4.902417 24 C 8.808488 8.382390 6.025016 4.833168 4.740240 25 C 10.210791 9.654774 7.302044 6.185059 5.971858 26 C 11.291936 10.882150 8.500257 7.339172 7.180183 27 C 12.584530 12.072422 9.698296 8.585111 8.353689 28 C 12.902375 12.175163 9.860193 8.844149 8.506499 29 C 11.976986 11.099674 8.855910 7.920906 7.521904 30 C 10.613107 9.796621 7.529106 6.552899 6.196933 31 C 14.298764 13.510439 11.216709 10.236578 9.861795 32 H 1.080594 3.137306 4.464565 4.891816 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195158 5.484125 4.174891 2.766663 2.218302 35 H 7.446399 6.914744 6.345708 5.379092 3.814334 36 H 5.972231 4.901544 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001847 5.728342 5.882283 38 H 11.217463 11.003557 8.619525 7.404038 7.348691 39 H 13.432251 13.013715 10.622392 9.482048 9.285712 40 H 12.407171 11.372986 9.224476 8.393379 7.923672 41 H 9.941885 8.980686 6.798046 5.919333 5.502451 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893028 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085129 3.663992 2.647629 22 C 3.118191 4.180243 4.713459 4.635763 3.879627 23 C 4.785092 5.671963 6.422388 6.699601 6.157466 24 C 4.860978 5.630507 6.082369 6.238052 5.773448 25 C 6.105747 6.701441 6.967940 7.142139 6.826920 26 C 7.152712 7.720146 8.096573 8.395845 8.116407 27 C 8.357601 8.823746 9.067714 9.361427 9.172620 28 C 8.656120 9.037597 9.059767 9.245442 9.128774 29 C 7.821257 8.191653 8.072470 8.128981 8.010071 30 C 6.520149 6.991699 6.968991 7.001992 6.781296 31 C 10.015451 10.325184 10.264041 10.451484 10.404216 32 H 5.661053 6.307452 6.994114 6.625284 5.796129 33 H 5.513200 6.101504 5.983730 4.897221 3.913711 34 H 1.081343 2.108063 3.394761 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397863 4.405516 3.727520 2.718330 37 H 5.621233 6.458015 7.295523 7.673837 7.171086 38 H 7.187424 7.815202 8.373037 8.753655 8.424291 39 H 9.204295 9.662443 9.977093 10.338337 10.159118 40 H 8.325670 8.618119 8.322367 8.283533 8.230957 41 H 5.995447 6.456644 6.291116 6.174243 5.936762 42 H 4.305100 5.236831 5.259047 4.253085 2.952707 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342091 9.051071 9.478484 10.911180 33 H 5.010079 6.458024 8.786664 8.608773 9.785533 34 H 2.951544 3.071606 4.320595 4.694563 6.028812 35 H 4.933439 5.378264 6.852948 6.430192 7.136767 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207069 7.351737 43 H 3.058583 4.074477 6.036184 6.089144 7.363549 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925687 13.247122 13.642959 12.775560 11.401229 33 H 11.073781 12.194119 12.174525 11.022697 9.774937 34 H 6.933411 8.210306 8.679326 7.984166 6.664311 35 H 8.200538 9.058984 8.984188 8.029297 7.051792 36 H 6.271355 7.330503 7.305547 6.206332 4.917093 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632417 9.740904 9.748200 8.641272 7.375081 43 H 8.490012 9.696149 9.919888 8.982771 7.668569 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461291 4.166536 0.000000 34 H 10.069486 5.609526 6.086298 0.000000 35 H 10.102785 8.014931 6.976094 4.187844 0.000000 36 H 8.619632 6.899850 4.881125 3.960582 5.188718 37 H 6.628215 9.737437 9.759312 5.031191 7.670954 38 H 4.579060 11.772578 11.295519 6.808516 8.527396 39 H 2.673688 14.051952 13.176446 8.977399 9.943127 40 H 2.673786 13.254278 11.195591 8.607814 8.223868 41 H 4.593419 10.782264 8.884592 6.286247 6.423962 42 H 11.050809 5.198769 2.576540 4.790043 6.250706 43 H 11.275496 4.796829 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334076 4.693354 2.450718 0.000000 40 H 6.514889 6.336639 4.950989 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882804 10.717890 8.887723 43 H 3.195255 6.906439 8.553796 10.580848 9.396876 41 42 43 41 H 0.000000 42 H 6.536459 0.000000 43 H 7.011910 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807123201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000022 0.000010 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1031 317. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000974 0.000000035 -0.000000508 2 9 0.000000637 0.000001935 -0.000000457 3 9 0.000001285 -0.000000111 0.000000703 4 8 -0.000000388 -0.000000013 -0.000000260 5 1 -0.000000374 0.000000086 -0.000000215 6 7 0.000000884 -0.000000045 0.000000449 7 7 0.000000058 -0.000000057 0.000000147 8 7 0.000000387 -0.000000425 0.000000348 9 7 -0.000000314 -0.000000204 -0.000000009 10 7 -0.000000759 -0.000000490 0.000000164 11 6 0.000000429 0.000000169 0.000000183 12 6 0.000000906 -0.000000419 0.000000546 13 6 0.000000308 -0.000000638 0.000000365 14 6 0.000000009 -0.000000181 0.000000072 15 6 0.000000595 0.000000386 0.000000110 16 6 0.000000346 0.000000887 -0.000000189 17 6 0.000000733 0.000001266 -0.000000218 18 6 0.000001347 0.000001404 0.000000142 19 6 0.000001529 0.000000645 0.000000481 20 6 0.000001058 0.000000337 0.000000304 21 6 0.000000070 -0.000000200 0.000000160 22 6 -0.000000308 -0.000000159 -0.000000078 23 6 -0.000001138 0.000000021 -0.000000586 24 6 -0.000000709 -0.000000161 -0.000000297 25 6 -0.000000705 -0.000000261 -0.000000263 26 6 -0.000001181 -0.000000181 -0.000000500 27 6 -0.000001182 -0.000000265 -0.000000453 28 6 -0.000000695 -0.000000409 -0.000000159 29 6 -0.000000251 -0.000000540 0.000000110 30 6 -0.000000248 -0.000000418 0.000000061 31 6 -0.000000606 -0.000000727 -0.000000386 32 1 0.000000207 0.000000371 -0.000000028 33 1 0.000001238 -0.000000604 0.000000865 34 1 -0.000000086 0.000000973 -0.000000439 35 1 0.000001490 0.000001557 0.000000123 36 1 0.000000344 -0.000000552 0.000000408 37 1 -0.000001553 0.000000156 -0.000000836 38 1 -0.000001535 0.000000009 -0.000000752 39 1 -0.000001522 -0.000000177 -0.000000685 40 1 0.000000115 -0.000000693 0.000000338 41 1 0.000000093 -0.000000525 0.000000262 42 1 0.000000592 -0.000000816 0.000000624 43 1 -0.000000133 -0.000000966 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000039 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 79 80 177 DE= 3.77D-11 DEPred=-2.16D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00227 0.00286 0.00358 0.00788 Eigenvalues --- 0.01126 0.01152 0.01561 0.01668 0.01777 Eigenvalues --- 0.01866 0.01897 0.01963 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02210 Eigenvalues --- 0.02221 0.02234 0.02237 0.02329 0.02380 Eigenvalues --- 0.02466 0.02521 0.02562 0.02613 0.02695 Eigenvalues --- 0.03061 0.03573 0.04021 0.05288 0.05381 Eigenvalues --- 0.05651 0.05929 0.06477 0.06559 0.06979 Eigenvalues --- 0.07497 0.09207 0.09382 0.10389 0.12057 Eigenvalues --- 0.12996 0.14120 0.15113 0.15852 0.15888 Eigenvalues --- 0.15941 0.15981 0.16004 0.16019 0.16082 Eigenvalues --- 0.16512 0.17696 0.19498 0.19691 0.21237 Eigenvalues --- 0.21939 0.22295 0.22670 0.22865 0.23892 Eigenvalues --- 0.24010 0.24325 0.24403 0.24659 0.24976 Eigenvalues --- 0.25125 0.25802 0.26039 0.26925 0.28097 Eigenvalues --- 0.29187 0.29414 0.31017 0.31115 0.32565 Eigenvalues --- 0.33015 0.34359 0.34472 0.35031 0.35079 Eigenvalues --- 0.35271 0.35399 0.35406 0.35468 0.35495 Eigenvalues --- 0.35538 0.35568 0.35662 0.35749 0.35969 Eigenvalues --- 0.36051 0.36152 0.37261 0.40360 0.42706 Eigenvalues --- 0.42802 0.42968 0.46024 0.46236 0.46471 Eigenvalues --- 0.46697 0.47853 0.48420 0.48625 0.49348 Eigenvalues --- 0.50355 0.50943 0.51917 0.52960 0.54721 Eigenvalues --- 0.55078 0.56281 0.56474 0.59807 0.60707 Eigenvalues --- 0.64896 0.70350 1.34673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.26621876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87239 0.12761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 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0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 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0.00000 0.00000 0.00001 0.00001 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08270 0.00000 0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00001 0.00002 -0.08938 D76 3.02495 0.00000 0.00000 0.00001 0.00002 3.02497 D77 1.24999 0.00000 0.00000 0.00001 0.00002 1.25000 D78 -1.91884 0.00000 0.00000 0.00001 0.00002 -1.91883 D79 -2.68622 0.00000 0.00000 0.00001 0.00002 -2.68621 D80 0.42813 0.00000 0.00000 0.00001 0.00002 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13883 -0.00000 -0.00000 -0.00001 -0.00001 3.13883 D86 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D87 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D88 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.257609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736390 5.274833 7.320914 2 9 0 -1.123061 7.876790 3.772117 3 9 0 3.835502 9.718893 3.966026 4 8 0 3.139514 5.676844 4.877746 5 1 0 3.375755 5.429608 3.957693 6 7 0 5.315255 7.409272 0.968790 7 7 0 4.492614 6.003542 2.517640 8 7 0 4.995973 7.113677 3.109384 9 7 0 2.017744 7.547261 8.472104 10 7 0 -0.450953 9.375546 15.436310 11 6 0 4.704422 6.230975 1.235750 12 6 0 5.476662 7.937746 2.169077 13 6 0 4.934624 7.259125 4.554449 14 6 0 3.531354 6.986397 5.059809 15 6 0 2.381318 8.044125 4.921552 16 6 0 1.045417 7.519566 4.568108 17 6 0 0.091969 8.346686 4.105580 18 6 0 0.284457 9.777065 4.191871 19 6 0 1.559821 10.217619 4.181930 20 6 0 2.589991 9.395359 4.385756 21 6 0 3.041199 7.614140 6.291959 22 6 0 2.292252 6.927068 7.364077 23 6 0 1.092791 5.481147 8.897044 24 6 0 1.334493 6.743301 9.357974 25 6 0 0.942933 7.293601 10.668790 26 6 0 0.244958 6.523192 11.605685 27 6 0 -0.115657 7.053186 12.831488 28 6 0 0.219790 8.374863 13.142179 29 6 0 0.916709 9.154813 12.215393 30 6 0 1.272189 8.614025 10.991715 31 6 0 -0.151421 8.928557 14.411426 32 1 0 4.408220 5.522836 0.475167 33 1 0 5.924555 8.892989 2.399439 34 1 0 0.838230 6.466231 4.697957 35 1 0 -0.579189 10.397463 4.425240 36 1 0 3.648574 8.419272 6.691398 37 1 0 0.584100 4.666017 9.389176 38 1 0 -0.023020 5.497332 11.381906 39 1 0 -0.656158 6.448254 13.550062 40 1 0 1.176517 10.179077 12.456456 41 1 0 1.811976 9.211803 10.268439 42 1 0 5.280236 8.255162 4.811199 43 1 0 5.595956 6.520735 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845952 4.922573 4.201641 0.000000 5 H 3.744694 5.124693 4.313862 0.981547 0.000000 6 N 7.596946 7.037693 4.062936 4.797405 4.076060 7 N 5.585627 6.051328 4.041466 2.740020 1.910635 8 N 5.634112 6.201946 2.977865 2.939053 2.486126 9 N 2.562875 5.662431 5.322121 4.204312 5.168033 10 N 9.352004 11.779279 12.249857 11.749686 12.726853 11 C 6.837590 6.565167 4.513868 4.002516 3.133132 12 C 6.900881 6.791892 3.015778 4.232118 3.728767 13 C 4.671129 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958653 16 C 3.618592 2.337415 3.603348 2.806553 3.189201 17 C 4.741178 1.344730 3.989545 4.124540 4.394823 18 C 5.671781 2.401738 3.558695 5.043172 5.339601 19 C 5.857946 3.584031 2.339673 4.857800 5.125714 20 C 5.130548 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660757 2.909081 3.875541 23 C 1.714927 6.075688 7.056621 4.514658 5.441670 24 C 2.543135 6.206945 6.646977 4.946502 5.920776 25 C 3.989144 7.223056 7.692596 6.401177 7.377799 26 C 4.705533 8.066505 9.026013 7.372919 8.336043 27 C 6.079396 9.152344 10.065489 8.703590 9.673170 28 C 6.767377 9.478892 9.953972 9.170875 10.148371 29 C 6.299369 8.779688 8.768671 8.418919 9.386889 30 C 4.984022 7.642208 7.559868 7.035237 8.002686 31 C 8.196883 10.735232 11.208326 10.596931 11.574289 32 H 7.352852 6.856095 5.488260 4.584325 3.633546 33 H 7.406261 7.251606 2.738696 4.923621 4.573788 34 H 3.017618 2.587183 4.483211 2.439542 2.839298 35 H 6.323620 2.660106 4.490082 6.026422 6.367085 36 H 3.733663 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691398 8.094055 5.282511 6.154464 38 H 4.431330 8.048652 9.365097 7.234497 8.165488 39 H 6.775212 9.892771 11.078169 9.497961 10.455024 40 H 7.123122 9.273960 8.908948 9.031074 9.981136 41 H 4.918674 7.252511 6.638690 6.581631 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665762 6.966126 3.798176 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237320 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324714 14 C 4.483030 2.890094 2.442430 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603537 10.970623 16 C 5.585586 4.287880 4.230782 4.023353 11.126617 17 C 6.164489 5.232357 5.153832 4.838824 11.390292 18 C 6.426790 5.895007 5.519402 5.128031 11.275613 19 C 5.684572 5.397182 4.753099 5.074062 11.463567 20 C 4.800756 4.314424 3.553020 4.521192 11.461347 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752331 3.743103 4.826376 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232064 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805740 10.184598 4.220037 3.506213 30 C 10.874596 9.433753 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195392 33 H 2.149283 3.226969 2.128905 7.345163 14.520330 34 H 5.902522 4.280466 4.497731 4.099276 11.199925 35 H 7.457936 6.976293 6.602815 5.589707 11.059133 36 H 6.045343 4.895754 4.043623 2.567280 9.705363 37 H 10.040527 8.017697 8.055524 3.346329 7.734263 38 H 11.856883 9.961044 9.810070 4.102910 5.626888 39 H 13.959575 12.182855 11.891053 5.843220 3.488421 40 H 12.520681 11.278814 10.552378 4.848626 3.489105 41 H 10.099780 8.806455 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124140 43 H 4.151366 2.778091 2.083262 5.080776 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478079 17 C 5.829828 5.736915 4.983531 3.819726 2.449179 18 C 6.391362 5.868030 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616973 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808486 8.382392 6.025021 4.833169 4.740235 25 C 10.210789 9.654778 7.302051 6.185060 5.971849 26 C 11.291934 10.882153 8.500265 7.339173 7.180175 27 C 12.584528 12.072427 9.698306 8.585112 8.353678 28 C 12.902373 12.175169 9.860205 8.844151 8.506485 29 C 11.976985 11.099680 8.855922 7.920908 7.521890 30 C 10.613106 9.796626 7.529116 6.552901 6.196921 31 C 14.298762 13.510445 11.216722 10.236580 9.861779 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446410 6.914753 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728342 5.882284 38 H 11.217460 11.003560 8.619531 7.404039 7.348684 39 H 13.432249 13.013719 10.622402 9.482049 9.285701 40 H 12.407170 11.372993 9.224489 8.393381 7.923657 41 H 9.941884 8.980691 6.798056 5.919335 5.502438 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118187 4.180235 4.713450 4.635756 3.879627 23 C 4.785089 5.671956 6.422380 6.699596 6.157466 24 C 4.860964 5.630484 6.082345 6.238036 5.773443 25 C 6.105725 6.701406 6.967902 7.142113 6.826911 26 C 7.152691 7.720111 8.096535 8.395820 8.116398 27 C 8.357574 8.823702 9.067667 9.361395 9.172606 28 C 8.656089 9.037546 9.059710 9.245404 9.128757 29 C 7.821225 8.191601 8.072412 8.128941 8.010054 30 C 6.520122 6.991655 6.968942 7.001958 6.781282 31 C 10.015417 10.325128 10.263978 10.451441 10.404197 32 H 5.661055 6.307460 6.994124 6.625289 5.796128 33 H 5.513203 6.101510 5.983737 4.897226 3.913712 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405509 3.727515 2.718332 37 H 5.621232 6.458011 7.295517 7.673834 7.171087 38 H 7.187407 7.815175 8.373007 8.753636 8.424284 39 H 9.204269 9.662400 9.977047 10.338306 10.159106 40 H 8.325636 8.618064 8.322304 8.283489 8.230937 41 H 5.995419 6.456600 6.291066 6.174208 5.936747 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071603 4.320593 4.694550 6.028793 35 H 4.933431 5.378251 6.852935 6.430160 7.136717 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207074 7.351746 43 H 3.058582 4.074478 6.036184 6.089151 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642954 12.775556 11.401225 33 H 11.073786 12.194125 12.174533 11.022705 9.774944 34 H 6.933392 8.210283 8.679298 7.984139 6.664287 35 H 8.200487 9.058922 8.984114 8.029220 7.051727 36 H 6.271359 7.330507 7.305553 6.206338 4.917099 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740916 9.748213 8.641286 7.375093 43 H 8.490026 9.696166 9.919908 8.982792 7.668586 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069455 5.609526 6.086300 0.000000 35 H 10.102702 8.014943 6.976102 4.187844 0.000000 36 H 8.619639 6.899850 4.881128 3.960582 5.188708 37 H 6.628215 9.737433 9.759313 5.031191 7.670944 38 H 4.579060 11.772573 11.295523 6.808501 8.527357 39 H 2.673688 14.051947 13.176453 8.977376 9.943066 40 H 2.673785 13.254273 11.195601 8.607785 8.223784 41 H 4.593419 10.782260 8.884600 6.286224 6.423897 42 H 11.050824 5.198768 2.576540 4.790043 6.250703 43 H 11.275519 4.796829 3.545797 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514896 6.336639 4.950988 4.298106 0.000000 41 H 4.098344 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882811 10.717902 8.887739 43 H 3.195254 6.906438 8.553806 10.580865 9.396899 41 42 43 41 H 0.000000 42 H 6.536471 0.000000 43 H 7.011927 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813736892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000019 -0.000010 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1209 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2836 2048. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000205 -0.000000538 2 9 0.000000509 0.000001849 -0.000000542 3 9 0.000001437 -0.000000020 0.000000657 4 8 -0.000000446 0.000000041 -0.000000173 5 1 -0.000000375 0.000000124 -0.000000214 6 7 0.000000909 -0.000000133 0.000000578 7 7 0.000000066 -0.000000159 -0.000000029 8 7 0.000000454 -0.000000232 0.000000373 9 7 -0.000000142 -0.000000294 -0.000000114 10 7 -0.000000615 -0.000000683 -0.000000089 11 6 0.000000380 0.000000062 0.000000053 12 6 0.000000909 -0.000000320 0.000000567 13 6 0.000000228 -0.000000629 0.000000462 14 6 0.000000041 -0.000000205 0.000000174 15 6 0.000000315 0.000000199 0.000000094 16 6 0.000000402 0.000000918 -0.000000154 17 6 0.000000947 0.000001432 -0.000000098 18 6 0.000001199 0.000001120 0.000000101 19 6 0.000001396 0.000001015 0.000000298 20 6 0.000001138 0.000000144 0.000000620 21 6 0.000000124 -0.000000275 0.000000164 22 6 -0.000000345 -0.000000099 -0.000000184 23 6 -0.000001195 0.000000001 -0.000000599 24 6 -0.000000761 -0.000000142 -0.000000266 25 6 -0.000000751 -0.000000238 -0.000000253 26 6 -0.000001207 -0.000000165 -0.000000500 27 6 -0.000001139 -0.000000169 -0.000000448 28 6 -0.000000697 -0.000000448 -0.000000107 29 6 -0.000000262 -0.000000586 0.000000171 30 6 -0.000000267 -0.000000412 0.000000073 31 6 -0.000000682 -0.000000544 -0.000000210 32 1 0.000000252 0.000000365 -0.000000028 33 1 0.000001224 -0.000000623 0.000000867 34 1 -0.000000074 0.000001004 -0.000000429 35 1 0.000001524 0.000001572 0.000000054 36 1 0.000000375 -0.000000549 0.000000380 37 1 -0.000001570 0.000000117 -0.000000807 38 1 -0.000001563 -0.000000031 -0.000000775 39 1 -0.000001509 -0.000000196 -0.000000691 40 1 0.000000147 -0.000000707 0.000000338 41 1 0.000000099 -0.000000504 0.000000252 42 1 0.000000608 -0.000000817 0.000000633 43 1 -0.000000099 -0.000000988 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000069 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 79 80 178 DE= -1.36D-11 DEPred=-7.26D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00036 0.00228 0.00284 0.00359 0.00785 Eigenvalues --- 0.01140 0.01166 0.01561 0.01671 0.01790 Eigenvalues --- 0.01866 0.01904 0.01970 0.01984 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02212 Eigenvalues --- 0.02221 0.02234 0.02237 0.02332 0.02379 Eigenvalues --- 0.02466 0.02526 0.02565 0.02623 0.02702 Eigenvalues --- 0.03057 0.03575 0.04018 0.05291 0.05381 Eigenvalues --- 0.05651 0.05926 0.06477 0.06559 0.06978 Eigenvalues --- 0.07496 0.09206 0.09375 0.10403 0.12066 Eigenvalues --- 0.12981 0.14118 0.15111 0.15851 0.15888 Eigenvalues --- 0.15942 0.15981 0.16004 0.16019 0.16080 Eigenvalues --- 0.16515 0.17697 0.19486 0.19675 0.21235 Eigenvalues --- 0.21939 0.22296 0.22664 0.22863 0.23890 Eigenvalues --- 0.24011 0.24325 0.24400 0.24660 0.24976 Eigenvalues --- 0.25121 0.25804 0.26038 0.26880 0.28088 Eigenvalues --- 0.29183 0.29394 0.31013 0.31116 0.32563 Eigenvalues --- 0.33014 0.34348 0.34459 0.35028 0.35077 Eigenvalues --- 0.35271 0.35397 0.35405 0.35466 0.35493 Eigenvalues --- 0.35537 0.35568 0.35660 0.35754 0.35969 Eigenvalues --- 0.36051 0.36153 0.37223 0.40366 0.42708 Eigenvalues --- 0.42808 0.42969 0.46025 0.46221 0.46460 Eigenvalues --- 0.46696 0.47863 0.48417 0.48622 0.49335 Eigenvalues --- 0.50338 0.50918 0.51942 0.52962 0.54675 Eigenvalues --- 0.55085 0.56289 0.56493 0.59817 0.60692 Eigenvalues --- 0.64896 0.70214 1.34530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.08922632D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.63970188D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96422 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00674 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 -0.00000 0.00000 -0.00000 -0.00000 2.03130 A27 2.15131 0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94737 -0.00000 0.00000 0.00000 0.00000 1.94738 A29 2.08071 0.00000 0.00000 0.00001 0.00001 2.08072 A30 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03577 A38 2.06116 0.00000 0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 -0.00000 0.00000 -0.00000 -0.00000 2.17162 A40 2.12660 -0.00000 0.00000 -0.00000 -0.00000 2.12659 A41 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05311 A42 2.11294 -0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 0.00000 0.00000 0.00000 0.00000 2.10980 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 0.00000 0.00001 0.00001 2.14609 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 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-0.00000 -2.56360 D41 2.44999 0.00000 0.00000 -0.00001 -0.00001 2.44998 D42 -0.07579 0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00001 0.00001 0.10078 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00001 0.00001 -2.36219 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00002 0.00002 -2.85101 D48 0.30502 -0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25557 0.00000 0.00000 0.00001 0.00001 -0.25556 D50 2.90048 -0.00000 0.00000 0.00001 0.00001 2.90049 D51 2.32410 0.00000 0.00000 0.00002 0.00002 2.32411 D52 -0.80304 0.00000 0.00000 0.00001 0.00001 -0.80302 D53 0.02729 -0.00000 0.00000 -0.00002 -0.00002 0.02726 D54 3.04040 -0.00000 0.00000 -0.00002 -0.00002 3.04039 D55 -2.52422 0.00000 0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 -0.00000 0.00000 -0.00002 -0.00002 1.18735 D58 -2.08269 -0.00000 0.00000 -0.00002 -0.00002 -2.08271 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20423 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00001 -0.00001 -2.48365 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69839 D73 2.76923 -0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 0.00000 0.00000 0.00001 0.00001 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00005 -0.00005 -0.08944 D76 3.02497 -0.00000 0.00000 -0.00005 -0.00005 3.02492 D77 1.25000 -0.00000 0.00000 -0.00005 -0.00005 1.24996 D78 -1.91883 -0.00000 0.00000 -0.00004 -0.00004 -1.91887 D79 -2.68621 -0.00000 0.00000 -0.00004 -0.00004 -2.68625 D80 0.42815 -0.00000 0.00000 -0.00004 -0.00004 0.42810 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 0.00000 0.00000 -0.00003 -0.00003 3.13880 D86 -0.00278 -0.00000 0.00000 -0.00004 -0.00004 -0.00281 D87 -0.00361 -0.00000 0.00000 -0.00004 -0.00004 -0.00365 D88 3.13797 -0.00000 0.00000 -0.00004 -0.00004 3.13792 D89 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000069 0.000004 NO Predicted change in Energy=-4.012068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736308 5.274868 7.320891 2 9 0 -1.123054 7.876718 3.771985 3 9 0 3.835476 9.718910 3.966042 4 8 0 3.139513 5.676856 4.877762 5 1 0 3.375774 5.429612 3.957716 6 7 0 5.315300 7.409275 0.968827 7 7 0 4.492658 6.003544 2.517676 8 7 0 4.995988 7.113693 3.109419 9 7 0 2.017711 7.547278 8.472104 10 7 0 -0.450812 9.375499 15.436388 11 6 0 4.704484 6.230970 1.235787 12 6 0 5.476678 7.937762 2.169113 13 6 0 4.934611 7.259152 4.554481 14 6 0 3.531335 6.986415 5.059818 15 6 0 2.381285 8.044127 4.921529 16 6 0 1.045403 7.519543 4.568055 17 6 0 0.091958 8.346641 4.105481 18 6 0 0.284421 9.777023 4.191752 19 6 0 1.559778 10.217600 4.181848 20 6 0 2.589954 9.395359 4.385725 21 6 0 3.041148 7.614164 6.291952 22 6 0 2.292199 6.927092 7.364067 23 6 0 1.092724 5.481176 8.897029 24 6 0 1.334454 6.743320 9.357971 25 6 0 0.942923 7.293609 10.668800 26 6 0 0.244910 6.523214 11.605678 27 6 0 -0.115668 7.053195 12.831498 28 6 0 0.219855 8.374845 13.142222 29 6 0 0.916809 9.154782 12.215453 30 6 0 1.272252 8.614008 10.991758 31 6 0 -0.151315 8.928524 14.411488 32 1 0 4.408307 5.522820 0.475205 33 1 0 5.924551 8.893015 2.399474 34 1 0 0.838227 6.466207 4.697915 35 1 0 -0.579244 10.397412 4.425075 36 1 0 3.648505 8.419309 6.691391 37 1 0 0.584027 4.666048 9.389158 38 1 0 -0.023128 5.497375 11.381871 39 1 0 -0.656198 6.448274 13.550059 40 1 0 1.176675 10.179025 12.456541 41 1 0 1.812068 9.211775 10.268495 42 1 0 5.280209 8.255194 4.811230 43 1 0 5.595942 6.520772 5.014275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247886 0.000000 3 F 5.950717 5.293236 0.000000 4 O 2.845955 4.922561 4.201642 0.000000 5 H 3.744695 5.124673 4.313870 0.981546 0.000000 6 N 7.596947 7.037656 4.062953 4.797405 4.076062 7 N 5.585634 6.051304 4.041484 2.740024 1.910639 8 N 5.634119 6.201925 2.977876 2.939054 2.486128 9 N 2.562875 5.662512 5.322109 4.204309 5.168031 10 N 9.352003 11.779497 12.249858 11.749680 12.726850 11 C 6.837594 6.565134 4.513889 4.002519 3.133136 12 C 6.900883 6.791861 3.015789 4.232117 3.728768 13 C 4.671140 6.139135 2.757674 2.414653 2.476554 14 C 3.356183 4.910650 2.958949 1.378990 1.913756 15 C 3.720447 3.691865 2.415062 2.486121 2.958654 16 C 3.618566 2.337414 3.603351 2.806548 3.189193 17 C 4.741154 1.344730 3.989548 4.124532 4.394808 18 C 5.671762 2.401738 3.558696 5.043167 5.339589 19 C 5.857931 3.584033 2.339673 4.857800 5.125710 20 C 5.130532 4.058247 1.353568 3.790960 4.065446 21 C 2.869430 4.874396 3.235857 2.400578 3.214483 22 C 1.743768 5.046661 4.660743 2.909080 3.875540 23 C 1.714927 6.075719 7.056607 4.514659 5.441671 24 C 2.543135 6.207026 6.646965 4.946500 5.920775 25 C 3.989144 7.223180 7.692588 6.401173 7.377798 26 C 4.705533 8.066600 9.026000 7.372917 8.336043 27 C 6.079395 9.152474 10.065479 8.703587 9.673169 28 C 6.767377 9.479075 9.953969 9.170870 10.148368 29 C 6.299369 8.779899 8.768673 8.418913 9.386886 30 C 4.984021 7.642395 7.559868 7.035231 8.002683 31 C 8.196883 10.735436 11.208325 10.596926 11.574286 32 H 7.352855 6.856060 5.488283 4.584329 3.633551 33 H 7.406262 7.251577 2.738699 4.923619 4.573788 34 H 3.017589 2.587181 4.483215 2.439537 2.839290 35 H 6.323606 2.660104 4.490082 6.026420 6.367074 36 H 3.733669 5.620063 3.025136 3.327067 4.060253 37 H 2.444614 6.691424 8.094042 5.282512 6.154465 38 H 4.431330 8.048694 9.365079 7.234497 8.165489 39 H 6.775212 9.892883 11.078157 9.497960 10.455023 40 H 7.123121 9.274205 8.908956 9.031066 9.981132 41 H 4.918673 7.252720 6.638695 6.581623 7.521693 42 H 5.266876 6.498080 2.223524 3.351840 3.512730 43 H 4.665783 6.966116 3.798173 2.600937 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630512 6.149514 0.000000 10 N 15.697911 14.237314 13.665196 7.611652 0.000000 11 C 1.353798 1.319027 2.091572 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200321 14.602151 13 C 3.608930 2.433198 1.453661 4.892759 12.324674 14 C 4.483029 2.890097 2.442430 3.774827 11.368308 15 C 4.963399 3.794783 3.314532 3.603557 10.970669 16 C 5.585572 4.287875 4.230775 4.023400 11.126720 17 C 6.164459 5.232341 5.153816 4.838895 11.390461 18 C 6.426758 5.894992 5.519387 5.128106 11.275799 19 C 5.684552 5.397177 4.753092 5.074113 11.463694 20 C 4.800753 4.314429 3.553021 4.521212 11.461405 21 C 5.792185 4.352716 3.768340 2.409348 9.945692 22 C 7.090186 5.402080 5.044535 1.299122 8.870241 23 C 9.187170 7.247659 7.169171 2.303245 7.766046 24 C 9.309585 7.570414 7.251787 1.377661 6.860225 25 C 10.640513 8.983636 8.579274 2.458656 5.385783 26 C 11.816791 10.045158 9.752325 3.743103 4.826375 27 C 13.051634 11.345191 10.984148 4.878497 3.505834 28 C 13.232061 11.694482 11.182983 5.072195 2.591196 29 C 12.201643 10.805733 10.184577 4.220037 3.506213 30 C 10.874592 9.433748 8.845814 2.835891 4.827376 31 C 14.590995 13.099037 12.550901 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588584 16.195406 33 H 2.149283 3.226969 2.128905 7.345151 14.520302 34 H 5.902513 4.280463 4.497726 4.099317 11.200018 35 H 7.457899 6.976276 6.602801 5.589802 11.059377 36 H 6.045338 4.895755 4.043621 2.567268 9.705342 37 H 10.040528 8.017703 8.055525 3.346330 7.734262 38 H 11.856882 9.961049 9.810070 4.102910 5.626887 39 H 13.959574 12.182856 11.891045 5.843220 3.488419 40 H 12.520675 11.278804 10.552351 4.848626 3.489106 41 H 10.099775 8.806446 8.111206 2.457613 5.643984 42 H 3.934574 3.309162 2.068808 4.954496 12.124094 43 H 4.151367 2.778087 2.083262 5.080751 12.382776 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611869 1.516224 0.000000 15 C 4.719056 4.143496 2.696364 1.568596 0.000000 16 C 5.114030 5.056285 3.897938 2.589577 1.478078 17 C 5.829803 5.736890 4.983525 3.819724 2.449178 18 C 6.391336 5.868004 5.300520 4.368465 2.816442 19 C 5.870406 4.958918 4.503417 3.885669 2.438440 20 C 4.940314 3.920603 3.176362 2.672754 1.468488 21 C 5.499520 4.799408 2.594232 1.467142 1.580615 22 C 6.622652 6.176561 3.871224 2.616972 2.687321 23 C 8.503036 8.397542 6.064570 4.789233 4.902418 24 C 8.808489 8.382386 6.025009 4.833167 4.740250 25 C 10.210792 9.654768 7.302030 6.185056 5.971874 26 C 11.291937 10.882146 8.500252 7.339171 7.180189 27 C 12.584531 12.072416 9.698285 8.585109 8.353701 28 C 12.902376 12.175153 9.860172 8.844145 8.506524 29 C 11.976987 11.099661 8.855881 7.920901 7.521939 30 C 10.613107 9.796610 7.529079 6.552894 6.196966 31 C 14.298765 13.510428 11.216685 10.236573 9.861822 32 H 1.080594 3.137306 4.464565 4.891817 5.498692 33 H 3.151066 1.079891 2.879852 4.054632 4.431264 34 H 5.195153 5.484117 4.174889 2.766662 2.218302 35 H 7.446380 6.914726 6.345708 5.379095 3.814335 36 H 5.972231 4.901541 2.750712 2.174614 2.208850 37 H 9.268473 9.315105 7.001847 5.728342 5.882283 38 H 11.217464 11.003557 8.619529 7.404039 7.348684 39 H 13.432253 13.013710 10.622386 9.482047 9.285719 40 H 12.407171 11.372970 9.224440 8.393372 7.923716 41 H 9.941885 8.980671 6.798011 5.919326 5.502495 42 H 4.148824 2.668360 1.085107 2.174893 2.908689 43 H 3.893027 3.180729 1.092692 2.116955 3.558543 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773671 2.379247 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638895 3.743648 4.085137 3.663997 2.647628 22 C 3.118202 4.180259 4.713477 4.635774 3.879629 23 C 4.785101 5.671980 6.422405 6.699610 6.157466 24 C 4.861005 5.630549 6.082412 6.238080 5.773458 25 C 6.105787 6.701506 6.968007 7.142183 6.826939 26 C 7.152734 7.720184 8.096613 8.395869 8.116413 27 C 8.357634 8.823802 9.067774 9.361465 9.172633 28 C 8.656178 9.037690 9.059867 9.245510 9.128804 29 C 7.821332 8.191771 8.072600 8.129071 8.010114 30 C 6.520220 6.991809 6.969110 7.002075 6.781336 31 C 10.015515 10.325287 10.264153 10.451559 10.404250 32 H 5.661047 6.307436 6.994098 6.625276 5.796131 33 H 5.513189 6.101485 5.983710 4.897206 3.913704 34 H 1.081342 2.108062 3.394761 3.854855 3.427235 35 H 3.307878 2.181356 1.088687 2.160302 3.324075 36 H 3.477683 4.397868 4.405525 3.727525 2.718327 37 H 5.621239 6.458029 7.295537 7.673845 7.171085 38 H 7.187420 7.815204 8.373039 8.753653 8.424282 39 H 9.204317 9.662483 9.977136 10.338363 10.159125 40 H 8.325761 8.618263 8.322528 8.283647 8.231012 41 H 5.995535 6.456778 6.291265 6.174351 5.936817 42 H 4.305101 5.236830 5.259050 4.253089 2.952711 43 H 4.680177 5.869715 6.284264 5.536253 4.206458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615473 2.219617 1.365250 0.000000 25 C 4.864370 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447451 6.306954 5.211227 4.269047 2.794587 29 C 6.478748 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342093 9.051074 9.478488 10.911185 33 H 5.010075 6.458019 8.786661 8.608766 9.785523 34 H 2.951545 3.071615 4.320603 4.694588 6.028849 35 H 4.933451 5.378288 6.852971 6.430248 7.136854 36 H 1.084755 2.125740 4.475431 3.908250 4.940360 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148377 6.474871 6.207060 7.351722 43 H 3.058584 4.074474 6.036183 6.089130 7.363526 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247127 13.642966 12.775568 11.401236 33 H 11.073774 12.194109 12.174510 11.022678 9.774920 34 H 6.933431 8.210337 8.679378 7.984234 6.664374 35 H 8.200591 9.059063 8.984319 8.029463 7.051942 36 H 6.271352 7.330496 7.305535 6.206314 4.917076 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155336 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740892 9.748175 8.641240 7.375051 43 H 8.490002 9.696129 9.919850 8.982719 7.668522 31 32 33 34 35 31 C 0.000000 32 H 15.053537 0.000000 33 H 13.461273 4.166536 0.000000 34 H 10.069543 5.609522 6.086289 0.000000 35 H 10.102930 8.014911 6.976075 4.187844 0.000000 36 H 8.619619 6.899850 4.881120 3.960584 5.188732 37 H 6.628215 9.737440 9.759309 5.031198 7.670974 38 H 4.579060 11.772580 11.295517 6.808512 8.527405 39 H 2.673688 14.051956 13.176439 8.977420 9.943185 40 H 2.673785 13.254287 11.195568 8.607895 8.224074 41 H 4.593419 10.782271 8.884571 6.286324 6.424147 42 H 11.050782 5.198769 2.576540 4.790044 6.250712 43 H 11.275453 4.796827 3.545801 4.768534 7.314945 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634696 2.242911 0.000000 39 H 8.334073 4.693355 2.450719 0.000000 40 H 6.514867 6.336639 4.950988 4.298105 0.000000 41 H 4.098313 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882807 10.717883 8.887682 43 H 3.195258 6.906438 8.553804 10.580837 9.396811 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011848 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203034 0.0637703 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4794750203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000019 0.000003 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1843 675. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 -0.000000052 -0.000000464 2 9 0.000000639 0.000001966 -0.000000449 3 9 0.000001371 -0.000000113 0.000000688 4 8 -0.000000359 -0.000000054 -0.000000306 5 1 -0.000000374 0.000000109 -0.000000176 6 7 0.000000929 0.000000050 0.000000373 7 7 0.000000023 -0.000000015 0.000000178 8 7 0.000000302 -0.000000425 0.000000268 9 7 -0.000000368 -0.000000149 0.000000071 10 7 -0.000000891 -0.000000250 0.000000593 11 6 0.000000432 0.000000116 0.000000286 12 6 0.000000913 -0.000000457 0.000000567 13 6 0.000000440 -0.000000639 0.000000338 14 6 -0.000000093 -0.000000185 0.000000027 15 6 0.000000716 0.000000413 0.000000044 16 6 0.000000339 0.000000901 -0.000000165 17 6 0.000000722 0.000001172 -0.000000246 18 6 0.000001349 0.000001508 0.000000218 19 6 0.000001562 0.000000652 0.000000510 20 6 0.000000917 0.000000230 0.000000232 21 6 0.000000114 -0.000000196 0.000000195 22 6 -0.000000344 -0.000000135 -0.000000067 23 6 -0.000001157 0.000000026 -0.000000597 24 6 -0.000000666 -0.000000191 -0.000000297 25 6 -0.000000695 -0.000000290 -0.000000285 26 6 -0.000001183 -0.000000234 -0.000000519 27 6 -0.000001235 -0.000000367 -0.000000438 28 6 -0.000000677 -0.000000370 -0.000000203 29 6 -0.000000197 -0.000000464 0.000000051 30 6 -0.000000236 -0.000000389 0.000000053 31 6 -0.000000509 -0.000000976 -0.000000739 32 1 0.000000195 0.000000366 -0.000000024 33 1 0.000001229 -0.000000608 0.000000881 34 1 -0.000000073 0.000000986 -0.000000438 35 1 0.000001483 0.000001538 0.000000114 36 1 0.000000365 -0.000000584 0.000000410 37 1 -0.000001556 0.000000188 -0.000000855 38 1 -0.000001524 0.000000045 -0.000000729 39 1 -0.000001521 -0.000000184 -0.000000692 40 1 0.000000112 -0.000000685 0.000000328 41 1 0.000000079 -0.000000530 0.000000285 42 1 0.000000569 -0.000000809 0.000000617 43 1 -0.000000165 -0.000000917 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000794 RMS 0.000000082 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 80 179 DE= 3.59D-11 DEPred=-4.01D-11 R=-8.95D-01 Trust test=-8.95D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.21716828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38842 0.61158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96422 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 -0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 -0.00000 2.09026 A65 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A77 3.14183 -0.00000 -0.00000 0.00000 -0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 -0.00000 0.00911 D2 3.12496 0.00000 -0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81329 0.00000 -0.00000 -0.00000 -0.00000 -0.81329 D6 1.73280 -0.00000 -0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 0.00000 2.95374 D8 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 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0.00001 -0.00000 0.00001 3.04039 D55 -2.52423 -0.00000 0.00001 -0.00000 0.00000 -2.52423 D56 0.48889 0.00000 0.00001 -0.00000 0.00000 0.48889 D57 1.18735 0.00000 0.00002 -0.00001 0.00001 1.18736 D58 -2.08271 0.00000 0.00001 -0.00001 0.00001 -2.08270 D59 -0.21596 0.00000 0.00000 -0.00000 0.00000 -0.21596 D60 -2.56737 0.00000 0.00001 -0.00000 0.00000 -2.56737 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03833 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 -0.00000 0.00000 3.13289 D64 -0.20423 -0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85011 0.00000 0.00000 -0.00000 0.00000 -2.85011 D68 0.46634 -0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 -0.00000 0.00000 0.48309 D70 -2.48365 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 -0.00000 0.00000 -0.00000 2.69839 D73 2.76924 0.00000 -0.00000 0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08944 0.00000 0.00003 -0.00001 0.00002 -0.08942 D76 3.02492 0.00000 0.00003 -0.00002 0.00002 3.02493 D77 1.24996 0.00000 0.00003 -0.00001 0.00001 1.24997 D78 -1.91887 0.00000 0.00003 -0.00001 0.00001 -1.91886 D79 -2.68625 0.00000 0.00003 -0.00001 0.00001 -2.68624 D80 0.42810 0.00000 0.00003 -0.00001 0.00001 0.42811 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13556 -0.00000 -0.00001 0.00000 -0.00000 -3.13556 D83 3.13969 0.00000 0.00000 0.00000 0.00001 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13880 -0.00000 0.00002 0.00001 0.00003 3.13883 D86 -0.00281 0.00000 0.00002 0.00001 0.00003 -0.00278 D87 -0.00365 0.00000 0.00002 0.00001 0.00004 -0.00362 D88 3.13792 0.00000 0.00003 0.00001 0.00004 3.13796 D89 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 D91 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.081175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736325 5.274858 7.320895 2 9 0 -1.123056 7.876753 3.772028 3 9 0 3.835490 9.718902 3.966037 4 8 0 3.139509 5.676851 4.877755 5 1 0 3.375763 5.429611 3.957706 6 7 0 5.315292 7.409271 0.968817 7 7 0 4.492641 6.003543 2.517663 8 7 0 4.995983 7.113685 3.109408 9 7 0 2.017720 7.547271 8.472103 10 7 0 -0.450854 9.375513 15.436364 11 6 0 4.704466 6.230970 1.235775 12 6 0 5.476678 7.937752 2.169104 13 6 0 4.934614 7.259139 4.554472 14 6 0 3.531339 6.986407 5.059814 15 6 0 2.381297 8.044127 4.921536 16 6 0 1.045407 7.519555 4.568072 17 6 0 0.091963 8.346663 4.105513 18 6 0 0.284438 9.777044 4.191792 19 6 0 1.559798 10.217610 4.181876 20 6 0 2.589970 9.395360 4.385735 21 6 0 3.041164 7.614154 6.291954 22 6 0 2.292212 6.927084 7.364069 23 6 0 1.092737 5.481169 8.897030 24 6 0 1.334462 6.743314 9.357970 25 6 0 0.942924 7.293606 10.668796 26 6 0 0.244945 6.523199 11.605690 27 6 0 -0.115643 7.053183 12.831505 28 6 0 0.219835 8.374850 13.142209 29 6 0 0.916756 9.154799 12.215424 30 6 0 1.272210 8.614020 10.991734 31 6 0 -0.151347 8.928533 14.411469 32 1 0 4.408280 5.522824 0.475191 33 1 0 5.924560 8.893000 2.399466 34 1 0 0.838225 6.466220 4.697927 35 1 0 -0.579219 10.397438 4.425130 36 1 0 3.648529 8.419293 6.691394 37 1 0 0.584037 4.666042 9.389158 38 1 0 -0.023055 5.497347 11.381900 39 1 0 -0.656146 6.448253 13.550078 40 1 0 1.176588 10.179054 12.456497 41 1 0 1.812000 9.211796 10.268460 42 1 0 5.280218 8.255179 4.811222 43 1 0 5.595944 6.520754 5.014260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247891 0.000000 3 F 5.950722 5.293234 0.000000 4 O 2.845955 4.922565 4.201642 0.000000 5 H 3.744696 5.124680 4.313866 0.981546 0.000000 6 N 7.596948 7.037674 4.062948 4.797406 4.076062 7 N 5.585633 6.051314 4.041477 2.740023 1.910638 8 N 5.634117 6.201933 2.977871 2.939054 2.486127 9 N 2.562875 5.662485 5.322114 4.204310 5.168032 10 N 9.352003 11.779426 12.249859 11.749683 12.726851 11 C 6.837594 6.565150 4.513882 4.002519 3.133135 12 C 6.900884 6.791875 3.015786 4.232118 3.728769 13 C 4.671137 6.139139 2.757673 2.414653 2.476554 14 C 3.356183 4.910651 2.958950 1.378990 1.913756 15 C 3.720452 3.691865 2.415062 2.486121 2.958653 16 C 3.618572 2.337415 3.603350 2.806550 3.189196 17 C 4.741159 1.344730 3.989547 4.124535 4.394814 18 C 5.671766 2.401738 3.558696 5.043169 5.339593 19 C 5.857935 3.584033 2.339673 4.857800 5.125711 20 C 5.130537 4.058247 1.353568 3.790960 4.065445 21 C 2.869430 4.874393 3.235863 2.400578 3.214483 22 C 1.743768 5.046650 4.660748 2.909081 3.875541 23 C 1.714927 6.075706 7.056612 4.514659 5.441672 24 C 2.543135 6.206998 6.646970 4.946501 5.920776 25 C 3.989144 7.223139 7.692592 6.401175 7.377799 26 C 4.705533 8.066585 9.026008 7.372918 8.336043 27 C 6.079395 9.152445 10.065486 8.703588 9.673169 28 C 6.767377 9.479016 9.953972 9.170872 10.148370 29 C 6.299369 8.779816 8.768671 8.418916 9.386887 30 C 4.984021 7.642317 7.559867 7.035234 8.002684 31 C 8.196883 10.735370 11.208327 10.596928 11.574287 32 H 7.352856 6.856077 5.488275 4.584329 3.633550 33 H 7.406263 7.251591 2.738699 4.923621 4.573789 34 H 3.017596 2.587182 4.483213 2.439539 2.839294 35 H 6.323608 2.660104 4.490082 6.026421 6.367078 36 H 3.733667 5.620060 3.025146 3.327067 4.060253 37 H 2.444614 6.691411 8.094047 5.282512 6.154466 38 H 4.431330 8.048709 9.365090 7.234496 8.165489 39 H 6.775211 9.892869 11.078166 9.497960 10.455023 40 H 7.123121 9.274101 8.908951 9.031070 9.981134 41 H 4.918674 7.252621 6.638689 6.581627 7.521695 42 H 5.266873 6.498080 2.223525 3.351841 3.512730 43 H 4.665778 6.966120 3.798173 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149516 0.000000 10 N 15.697913 14.237316 13.665202 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200324 14.602157 13 C 3.608930 2.433198 1.453661 4.892763 12.324686 14 C 4.483031 2.890096 2.442431 3.774828 11.368310 15 C 4.963402 3.794781 3.314531 3.603551 10.970655 16 C 5.585581 4.287877 4.230778 4.023384 11.126687 17 C 6.164474 5.232347 5.153822 4.838871 11.390407 18 C 6.426773 5.894997 5.519392 5.128081 11.275739 19 C 5.684563 5.397178 4.753094 5.074096 11.463654 20 C 4.800757 4.314426 3.553020 4.521206 11.461388 21 C 5.792187 4.352715 3.768340 2.409349 9.945693 22 C 7.090188 5.402080 5.044535 1.299122 8.870241 23 C 9.187172 7.247658 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251789 1.377661 6.860226 25 C 10.640516 8.983636 8.579278 2.458656 5.385783 26 C 11.816794 10.045157 9.752325 3.743103 4.826375 27 C 13.051637 11.345191 10.984150 4.878497 3.505834 28 C 13.232063 11.694483 11.182988 5.072195 2.591197 29 C 12.201646 10.805736 10.184585 4.220037 3.506213 30 C 10.874595 9.433750 8.845821 2.835891 4.827376 31 C 14.590997 13.099038 12.550907 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588584 16.195403 33 H 2.149284 3.226969 2.128905 7.345155 14.520311 34 H 5.902520 4.280465 4.497728 4.099303 11.199988 35 H 7.457916 6.976282 6.602806 5.589771 11.059299 36 H 6.045340 4.895754 4.043621 2.567272 9.705349 37 H 10.040530 8.017702 8.055526 3.346330 7.734263 38 H 11.856884 9.961046 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891045 5.843220 3.488420 40 H 12.520678 11.278808 10.552362 4.848626 3.489105 41 H 10.099778 8.806451 8.111217 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954501 12.124107 43 H 4.151366 2.778089 2.083262 5.080758 12.382797 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719056 4.143499 2.696362 1.568595 0.000000 16 C 5.114036 5.056293 3.897939 2.589578 1.478078 17 C 5.829815 5.736902 4.983527 3.819725 2.449178 18 C 6.391348 5.868016 5.300520 4.368464 2.816442 19 C 5.870413 4.958926 4.503416 3.885669 2.438439 20 C 4.940315 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594231 1.467142 1.580615 22 C 6.622653 6.176563 3.871225 2.616972 2.687320 23 C 8.503036 8.397544 6.064571 4.789233 4.902417 24 C 8.808489 8.382389 6.025012 4.833167 4.740245 25 C 10.210792 9.654772 7.302037 6.185057 5.971867 26 C 11.291938 10.882148 8.500252 7.339171 7.180190 27 C 12.584532 12.072419 9.698288 8.585109 8.353698 28 C 12.902376 12.175159 9.860182 8.844147 8.506512 29 C 11.976987 11.099669 8.855896 7.920904 7.521919 30 C 10.613108 9.796617 7.529094 6.552897 6.196947 31 C 14.298765 13.510434 11.216696 10.236575 9.861809 32 H 1.080594 3.137306 4.464565 4.891817 5.498692 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195158 5.484123 4.174890 2.766662 2.218302 35 H 7.446393 6.914738 6.345708 5.379093 3.814335 36 H 5.972231 4.901543 2.750711 2.174615 2.208851 37 H 9.268473 9.315107 7.001848 5.728342 5.882283 38 H 11.217465 11.003557 8.619523 7.404038 7.348694 39 H 13.432253 13.013712 10.622385 9.482047 9.285720 40 H 12.407171 11.372980 9.224460 8.393376 7.923690 41 H 9.941885 8.980680 6.798033 5.919330 5.502467 42 H 4.148823 2.668360 1.085107 2.174892 2.908686 43 H 3.893027 3.180727 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638894 3.743645 4.085132 3.663994 2.647629 22 C 3.118195 4.180249 4.713466 4.635768 3.879628 23 C 4.785096 5.671970 6.422395 6.699605 6.157466 24 C 4.860991 5.630527 6.082390 6.238066 5.773454 25 C 6.105767 6.701473 6.967973 7.142161 6.826930 26 C 7.152729 7.720173 8.096601 8.395864 8.116415 27 C 8.357623 8.823781 9.067751 9.361452 9.172631 28 C 8.656149 9.037644 9.059817 9.245476 9.128790 29 C 7.821289 8.191704 8.072527 8.129020 8.010090 30 C 6.520179 6.991745 6.969041 7.002027 6.781313 31 C 10.015483 10.325236 10.264097 10.451522 10.404234 32 H 5.661053 6.307448 6.994110 6.625283 5.796131 33 H 5.513196 6.101498 5.983723 4.897216 3.913709 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307878 2.181356 1.088687 2.160303 3.324075 36 H 3.477682 4.397865 4.405520 3.727523 2.718330 37 H 5.621234 6.458020 7.295527 7.673840 7.171085 38 H 7.187433 7.815218 8.373053 8.753666 8.424294 39 H 9.204314 9.662475 9.977127 10.338359 10.159128 40 H 8.325707 8.618178 8.322433 8.283580 8.230979 41 H 5.995479 6.456694 6.291172 6.174283 5.936782 42 H 4.305100 5.236829 5.259047 4.253085 2.952708 43 H 4.680178 5.869717 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823051 7.722864 6.621261 5.702689 4.228240 32 H 6.330671 7.342093 9.051074 9.478487 10.911184 33 H 5.010078 6.458023 8.786663 8.608771 9.785529 34 H 2.951544 3.071610 4.320598 4.694575 6.028831 35 H 4.933444 5.378274 6.852958 6.430219 7.136810 36 H 1.084755 2.125741 4.475431 3.908253 4.940364 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869410 5.064059 4.650091 3.401975 40 H 6.932311 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148378 6.474871 6.207064 7.351728 43 H 3.058583 4.074475 6.036184 6.089136 7.363536 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247126 13.642963 12.775564 11.401232 33 H 11.073777 12.194113 12.174518 11.022689 9.774930 34 H 6.933427 8.210327 8.679352 7.984196 6.664337 35 H 8.200574 9.059033 8.984254 8.029370 7.051855 36 H 6.271352 7.330498 7.305541 6.206324 4.917086 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740895 9.748186 8.641257 7.375068 43 H 8.490002 9.696134 9.919867 8.982747 7.668548 31 32 33 34 35 31 C 0.000000 32 H 15.053534 0.000000 33 H 13.461282 4.166536 0.000000 34 H 10.069515 5.609527 6.086296 0.000000 35 H 10.102857 8.014925 6.976087 4.187844 0.000000 36 H 8.619625 6.899850 4.881123 3.960583 5.188725 37 H 6.628215 9.737439 9.759312 5.031193 7.670961 38 H 4.579060 11.772582 11.295517 6.808525 8.527418 39 H 2.673688 14.051957 13.176442 8.977418 9.943171 40 H 2.673786 13.254282 11.195581 8.607847 8.223954 41 H 4.593419 10.782267 8.884584 6.286275 6.424032 42 H 11.050794 5.198769 2.576540 4.790043 6.250707 43 H 11.275473 4.796828 3.545798 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242911 0.000000 39 H 8.334073 4.693355 2.450718 0.000000 40 H 6.514880 6.336639 4.950989 4.298106 0.000000 41 H 4.098329 4.790089 4.290025 4.949539 2.475246 42 H 2.494872 7.476197 8.882801 10.717882 8.887705 43 H 3.195255 6.906440 8.553792 10.580835 9.396848 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011886 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203042 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4800451506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000013 0.000012 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2428 2011. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000116 -0.000000521 2 9 0.000000596 0.000001924 -0.000000469 3 9 0.000001401 -0.000000060 0.000000658 4 8 -0.000000412 -0.000000021 -0.000000256 5 1 -0.000000367 0.000000069 -0.000000249 6 7 0.000000868 -0.000000061 0.000000471 7 7 0.000000024 -0.000000139 0.000000173 8 7 0.000000399 -0.000000391 0.000000430 9 7 -0.000000233 -0.000000198 -0.000000071 10 7 -0.000000729 -0.000000518 0.000000124 11 6 0.000000474 0.000000256 0.000000141 12 6 0.000000905 -0.000000442 0.000000446 13 6 0.000000300 -0.000000642 0.000000377 14 6 0.000000070 -0.000000128 0.000000102 15 6 0.000000488 0.000000204 0.000000181 16 6 0.000000390 0.000000888 -0.000000185 17 6 0.000000820 0.000001318 -0.000000191 18 6 0.000001220 0.000001348 0.000000142 19 6 0.000001423 0.000000823 0.000000419 20 6 0.000001128 0.000000221 0.000000410 21 6 -0.000000012 -0.000000198 0.000000176 22 6 -0.000000255 -0.000000184 -0.000000134 23 6 -0.000001137 -0.000000021 -0.000000593 24 6 -0.000000757 -0.000000172 -0.000000269 25 6 -0.000000707 -0.000000256 -0.000000274 26 6 -0.000001218 -0.000000189 -0.000000453 27 6 -0.000001167 -0.000000112 -0.000000426 28 6 -0.000000714 -0.000000371 -0.000000066 29 6 -0.000000301 -0.000000634 0.000000231 30 6 -0.000000231 -0.000000373 0.000000091 31 6 -0.000000582 -0.000000785 -0.000000542 32 1 0.000000211 0.000000368 -0.000000019 33 1 0.000001230 -0.000000604 0.000000867 34 1 -0.000000083 0.000001026 -0.000000443 35 1 0.000001536 0.000001543 0.000000104 36 1 0.000000324 -0.000000536 0.000000394 37 1 -0.000001560 0.000000148 -0.000000824 38 1 -0.000001576 0.000000004 -0.000000783 39 1 -0.000001548 -0.000000168 -0.000000722 40 1 0.000000156 -0.000000719 0.000000334 41 1 0.000000134 -0.000000533 0.000000257 42 1 0.000000590 -0.000000825 0.000000620 43 1 -0.000000133 -0.000000975 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000053 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -9.55D-12 DEPred=-2.08D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.19246762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20290 0.79710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 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1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 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0.00001 3.04040 D55 -2.52423 -0.00000 -0.00000 0.00001 0.00001 -2.52422 D56 0.48889 0.00000 -0.00000 0.00001 0.00001 0.48890 D57 1.18736 0.00000 -0.00001 0.00002 0.00001 1.18737 D58 -2.08270 0.00000 -0.00001 0.00002 0.00001 -2.08269 D59 -0.21596 -0.00000 -0.00000 0.00001 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00001 0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13289 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85011 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69839 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00001 -0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08942 -0.00000 -0.00001 0.00003 0.00002 -0.08940 D76 3.02493 0.00000 -0.00001 0.00003 0.00002 3.02495 D77 1.24997 -0.00000 -0.00001 0.00003 0.00002 1.24999 D78 -1.91886 0.00000 -0.00001 0.00003 0.00002 -1.91884 D79 -2.68624 -0.00000 -0.00001 0.00003 0.00001 -2.68622 D80 0.42811 -0.00000 -0.00001 0.00003 0.00002 0.42813 D81 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 0.00000 -0.00001 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13883 -0.00000 -0.00003 -0.00001 -0.00003 3.13880 D86 -0.00278 -0.00000 -0.00003 -0.00000 -0.00003 -0.00281 D87 -0.00362 -0.00000 -0.00003 -0.00000 -0.00003 -0.00365 D88 3.13796 -0.00000 -0.00003 -0.00000 -0.00003 3.13793 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.770473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736369 5.274843 7.320908 2 9 0 -1.123061 7.876755 3.772077 3 9 0 3.835486 9.718900 3.966026 4 8 0 3.139519 5.676848 4.877753 5 1 0 3.375768 5.429610 3.957702 6 7 0 5.315270 7.409275 0.968801 7 7 0 4.492631 6.003546 2.517653 8 7 0 4.995978 7.113687 3.109395 9 7 0 2.017733 7.547267 8.472104 10 7 0 -0.450906 9.375532 15.436335 11 6 0 4.704445 6.230974 1.235762 12 6 0 5.476666 7.937755 2.169087 13 6 0 4.934620 7.259140 4.554459 14 6 0 3.531349 6.986405 5.059811 15 6 0 2.381306 8.044124 4.921544 16 6 0 1.045412 7.519552 4.568092 17 6 0 0.091962 8.346663 4.105549 18 6 0 0.284438 9.777043 4.191833 19 6 0 1.559798 10.217608 4.181902 20 6 0 2.589973 9.395357 4.385743 21 6 0 3.041182 7.614149 6.291956 22 6 0 2.292236 6.927077 7.364074 23 6 0 1.092774 5.481156 8.897041 24 6 0 1.334482 6.743308 9.357974 25 6 0 0.942931 7.293604 10.668793 26 6 0 0.244922 6.523208 11.605673 27 6 0 -0.115681 7.053197 12.831482 28 6 0 0.219812 8.374858 13.142193 29 6 0 0.916763 9.154797 12.215422 30 6 0 1.272231 8.614013 10.991738 31 6 0 -0.151386 8.928547 14.411446 32 1 0 4.408252 5.522830 0.475181 33 1 0 5.924551 8.893002 2.399447 34 1 0 0.838231 6.466217 4.697945 35 1 0 -0.579216 10.397436 4.425188 36 1 0 3.648549 8.419288 6.691394 37 1 0 0.584085 4.666025 9.389174 38 1 0 -0.023094 5.497361 11.381877 39 1 0 -0.656208 6.448275 13.550044 40 1 0 1.176606 10.179048 12.456500 41 1 0 1.812043 9.211781 10.268474 42 1 0 5.280224 8.255180 4.811207 43 1 0 5.595955 6.520756 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247903 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845953 4.922571 4.201642 0.000000 5 H 3.744695 5.124689 4.313864 0.981547 0.000000 6 N 7.596947 7.037685 4.062941 4.797405 4.076061 7 N 5.585629 6.051321 4.041470 2.740021 1.910635 8 N 5.634115 6.201941 2.977868 2.939053 2.486126 9 N 2.562875 5.662456 5.322119 4.204311 5.168032 10 N 9.352004 11.779348 12.249859 11.749685 12.726852 11 C 6.837592 6.565159 4.513874 4.002516 3.133133 12 C 6.900883 6.791885 3.015782 4.232118 3.728768 13 C 4.671134 6.139143 2.757674 2.414654 2.476554 14 C 3.356182 4.910653 2.958951 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958653 16 C 3.618583 2.337415 3.603349 2.806552 3.189200 17 C 4.741169 1.344730 3.989546 4.124539 4.394820 18 C 5.671774 2.401738 3.558695 5.043171 5.339599 19 C 5.857940 3.584032 2.339673 4.857800 5.125713 20 C 5.130543 4.058246 1.353567 3.790961 4.065445 21 C 2.869430 4.874389 3.235868 2.400579 3.214484 22 C 1.743768 5.046641 4.660753 2.909081 3.875541 23 C 1.714927 6.075696 7.056617 4.514659 5.441671 24 C 2.543135 6.206969 6.646974 4.946501 5.920776 25 C 3.989144 7.223093 7.692595 6.401176 7.377799 26 C 4.705533 8.066517 9.026007 7.372919 8.336044 27 C 6.079395 9.152370 10.065485 8.703590 9.673170 28 C 6.767377 9.478949 9.953973 9.170873 10.148370 29 C 6.299369 8.779769 8.768676 8.418917 9.386888 30 C 4.984021 7.642282 7.559873 7.035234 8.002685 31 C 8.196883 10.735296 11.208327 10.596929 11.574288 32 H 7.352853 6.856086 5.488266 4.584326 3.633547 33 H 7.406262 7.251600 2.738698 4.923621 4.573789 34 H 3.017608 2.587183 4.483212 2.439541 2.839297 35 H 6.323613 2.660105 4.490082 6.026422 6.367083 36 H 3.733665 5.620055 3.025155 3.327068 4.060254 37 H 2.444614 6.691405 8.094052 5.282512 6.154465 38 H 4.431330 8.048633 9.365087 7.234498 8.165490 39 H 6.775212 9.892782 11.078163 9.497962 10.455024 40 H 7.123121 9.274062 8.908957 9.031071 9.981134 41 H 4.918673 7.252607 6.638699 6.581627 7.521695 42 H 5.266870 6.498081 2.223527 3.351841 3.512730 43 H 4.665770 6.966124 3.798174 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149519 0.000000 10 N 15.697914 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892769 12.324701 14 C 4.483030 2.890095 2.442430 3.774830 11.368313 15 C 4.963401 3.794779 3.314530 3.603544 10.970639 16 C 5.585583 4.287878 4.230780 4.023368 11.126651 17 C 6.164482 5.232352 5.153827 4.838846 11.390346 18 C 6.426783 5.895002 5.519398 5.128053 11.275672 19 C 5.684569 5.397180 4.753097 5.074077 11.463607 20 C 4.800756 4.314424 3.553019 4.521199 11.461367 21 C 5.792187 4.352714 3.768341 2.409349 9.945693 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169171 2.303245 7.766047 24 C 9.309587 7.570412 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579281 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051636 11.345192 10.984157 4.878497 3.505835 28 C 13.232064 11.694484 11.182994 5.072195 2.591197 29 C 12.201647 10.805736 10.184589 4.220037 3.506213 30 C 10.874596 9.433750 8.845825 2.835891 4.827376 31 C 14.590998 13.099040 12.550914 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195397 33 H 2.149284 3.226969 2.128905 7.345160 14.520321 34 H 5.902521 4.280465 4.497730 4.099289 11.199956 35 H 7.457928 6.976288 6.602811 5.589735 11.059210 36 H 6.045342 4.895754 4.043622 2.567276 9.705356 37 H 10.040528 8.017699 8.055525 3.346330 7.734263 38 H 11.856883 9.961047 9.810074 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488421 40 H 12.520679 11.278809 10.552366 4.848626 3.489105 41 H 10.099779 8.806449 8.111218 2.457612 5.643983 42 H 3.934573 3.309162 2.068808 4.954508 12.124124 43 H 4.151366 2.778091 2.083262 5.080768 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568594 0.000000 16 C 5.114037 5.056296 3.897940 2.589579 1.478078 17 C 5.829821 5.736910 4.983530 3.819726 2.449178 18 C 6.391355 5.868025 5.300521 4.368464 2.816441 19 C 5.870416 4.958932 4.503416 3.885667 2.438438 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687319 23 C 8.503034 8.397544 6.064571 4.789233 4.902417 24 C 8.808487 8.382391 6.025017 4.833168 4.740240 25 C 10.210790 9.654775 7.302045 6.185059 5.971857 26 C 11.291935 10.882153 8.500264 7.339173 7.180175 27 C 12.584529 12.072425 9.698302 8.585112 8.353682 28 C 12.902374 12.175164 9.860194 8.844149 8.506498 29 C 11.976986 11.099673 8.855905 7.920905 7.521910 30 C 10.613106 9.796620 7.529100 6.552898 6.196941 31 C 14.298763 13.510440 11.216710 10.236577 9.861794 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195157 5.484125 4.174891 2.766663 2.218302 35 H 7.446403 6.914747 6.345707 5.379092 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268471 9.315107 7.001848 5.728342 5.882284 38 H 11.217461 11.003562 8.619537 7.404041 7.348676 39 H 13.432250 13.013719 10.622402 9.482050 9.285701 40 H 12.407171 11.372984 9.224467 8.393377 7.923684 41 H 9.941885 8.980683 6.798034 5.919330 5.502467 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436711 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743641 4.085127 3.663990 2.647629 22 C 3.118191 4.180241 4.713457 4.635761 3.879628 23 C 4.785092 5.671962 6.422385 6.699599 6.157466 24 C 4.860976 5.630503 6.082364 6.238048 5.773448 25 C 6.105744 6.701436 6.967933 7.142134 6.826920 26 C 7.152695 7.720120 8.096544 8.395825 8.116397 27 C 8.357586 8.823722 9.067688 9.361408 9.172610 28 C 8.656118 9.037592 9.059759 9.245437 9.128773 29 C 7.821268 8.191667 8.072484 8.128991 8.010079 30 C 6.520163 6.991717 6.969008 7.002005 6.781306 31 C 10.015449 10.325179 10.264033 10.451478 10.404215 32 H 5.661052 6.307454 6.994117 6.625286 5.796128 33 H 5.513200 6.101505 5.983732 4.897223 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405513 3.727517 2.718331 37 H 5.621234 6.458016 7.295522 7.673836 7.171087 38 H 7.187394 7.815158 8.372991 8.753623 8.424273 39 H 9.204272 9.662407 9.977055 10.338309 10.159104 40 H 8.325690 8.618147 8.322397 8.283556 8.230972 41 H 5.995475 6.456682 6.291157 6.174275 5.936783 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478483 10.911179 33 H 5.010081 6.458025 8.786665 8.608775 9.785535 34 H 2.951544 3.071607 4.320596 4.694562 6.028811 35 H 4.933436 5.378261 6.852944 6.430185 7.136758 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207070 7.351738 43 H 3.058583 4.074477 6.036185 6.089145 7.363550 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642957 12.775560 11.401229 33 H 11.073785 12.194122 12.174526 11.022696 9.774936 34 H 6.933396 8.210293 8.679325 7.984177 6.664324 35 H 8.200502 9.058950 8.984178 8.029312 7.051811 36 H 6.271359 7.330505 7.305547 6.206328 4.917089 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740911 9.748200 8.641267 7.375075 43 H 8.490025 9.696160 9.919889 8.982761 7.668557 31 32 33 34 35 31 C 0.000000 32 H 15.053527 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069484 5.609524 6.086298 0.000000 35 H 10.102773 8.014935 6.976097 4.187844 0.000000 36 H 8.619632 6.899849 4.881126 3.960582 5.188714 37 H 6.628214 9.737435 9.759313 5.031193 7.670951 38 H 4.579060 11.772573 11.295525 6.808488 8.527340 39 H 2.673688 14.051948 13.176452 8.977379 9.943078 40 H 2.673785 13.254279 11.195588 8.607833 8.223903 41 H 4.593419 10.782265 8.884588 6.286273 6.424009 42 H 11.050810 5.198768 2.576540 4.790043 6.250704 43 H 11.275497 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634700 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514883 6.336639 4.950988 4.298106 0.000000 41 H 4.098328 4.790088 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882817 10.717901 8.887713 43 H 3.195255 6.906439 8.553819 10.580865 9.396858 41 42 43 41 H 0.000000 42 H 6.536445 0.000000 43 H 7.011887 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807424554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000042 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2746 98. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2460 1661. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000071 -0.000000517 2 9 0.000000670 0.000001897 -0.000000463 3 9 0.000001178 -0.000000152 0.000000692 4 8 -0.000000462 0.000000021 -0.000000223 5 1 -0.000000396 0.000000134 -0.000000195 6 7 0.000000925 -0.000000032 0.000000364 7 7 0.000000124 0.000000022 0.000000020 8 7 0.000000421 -0.000000408 0.000000240 9 7 -0.000000246 -0.000000263 0.000000031 10 7 -0.000000603 -0.000000729 -0.000000307 11 6 0.000000303 -0.000000030 0.000000268 12 6 0.000000894 -0.000000374 0.000000796 13 6 0.000000207 -0.000000626 0.000000371 14 6 0.000000101 -0.000000246 0.000000109 15 6 0.000000578 0.000000343 0.000000118 16 6 0.000000354 0.000000895 -0.000000192 17 6 0.000000546 0.000001423 -0.000000197 18 6 0.000001295 0.000001198 0.000000085 19 6 0.000001539 0.000000767 0.000000381 20 6 0.000001279 0.000000456 0.000000484 21 6 0.000000163 -0.000000230 0.000000110 22 6 -0.000000380 -0.000000141 -0.000000121 23 6 -0.000001145 0.000000089 -0.000000598 24 6 -0.000000742 -0.000000162 -0.000000342 25 6 -0.000000748 -0.000000230 -0.000000246 26 6 -0.000001138 -0.000000138 -0.000000532 27 6 -0.000001160 -0.000000213 -0.000000466 28 6 -0.000000704 -0.000000471 -0.000000166 29 6 -0.000000246 -0.000000538 0.000000115 30 6 -0.000000288 -0.000000487 0.000000038 31 6 -0.000000751 -0.000000455 0.000000121 32 1 0.000000241 0.000000376 -0.000000070 33 1 0.000001247 -0.000000596 0.000000846 34 1 -0.000000095 0.000000860 -0.000000427 35 1 0.000001500 0.000001578 0.000000120 36 1 0.000000389 -0.000000517 0.000000414 37 1 -0.000001545 0.000000134 -0.000000828 38 1 -0.000001541 -0.000000041 -0.000000758 39 1 -0.000001508 -0.000000192 -0.000000672 40 1 0.000000119 -0.000000689 0.000000342 41 1 0.000000099 -0.000000501 0.000000258 42 1 0.000000605 -0.000000812 0.000000642 43 1 -0.000000094 -0.000000992 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000653 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 0.000000035 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= -9.09D-12 DEPred=-1.77D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.18185235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71675 0.28325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18737 0.00000 -0.00000 0.00000 -0.00000 1.18737 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56737 -0.00000 -0.00000 0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08940 0.00000 -0.00000 0.00000 -0.00000 -0.08940 D76 3.02495 0.00000 -0.00001 0.00000 -0.00000 3.02495 D77 1.24999 0.00000 -0.00000 0.00000 -0.00000 1.24999 D78 -1.91884 -0.00000 -0.00000 0.00000 -0.00000 -1.91884 D79 -2.68622 0.00000 -0.00000 0.00000 -0.00000 -2.68622 D80 0.42813 0.00000 -0.00000 0.00000 -0.00000 0.42813 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13880 0.00000 0.00001 -0.00000 0.00001 3.13881 D86 -0.00281 0.00000 0.00001 -0.00000 0.00001 -0.00280 D87 -0.00365 0.00000 0.00001 0.00000 0.00001 -0.00364 D88 3.13793 0.00000 0.00001 0.00000 0.00001 3.13794 D89 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.616052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736365 5.274845 7.320906 2 9 0 -1.123061 7.876757 3.772078 3 9 0 3.835488 9.718899 3.966026 4 8 0 3.139517 5.676848 4.877752 5 1 0 3.375765 5.429610 3.957701 6 7 0 5.315271 7.409274 0.968801 7 7 0 4.492631 6.003544 2.517652 8 7 0 4.995978 7.113685 3.109395 9 7 0 2.017734 7.547268 8.472104 10 7 0 -0.450904 9.375530 15.436337 11 6 0 4.704445 6.230973 1.235762 12 6 0 5.476667 7.937753 2.169088 13 6 0 4.934620 7.259138 4.554459 14 6 0 3.531349 6.986404 5.059812 15 6 0 2.381306 8.044124 4.921544 16 6 0 1.045412 7.519554 4.568093 17 6 0 0.091962 8.346665 4.105550 18 6 0 0.284440 9.777045 4.191832 19 6 0 1.559800 10.217609 4.181901 20 6 0 2.589975 9.395358 4.385743 21 6 0 3.041182 7.614149 6.291956 22 6 0 2.292236 6.927077 7.364074 23 6 0 1.092770 5.481158 8.897039 24 6 0 1.334481 6.743308 9.357973 25 6 0 0.942930 7.293605 10.668793 26 6 0 0.244929 6.523205 11.605676 27 6 0 -0.115674 7.053194 12.831485 28 6 0 0.219812 8.374857 13.142193 29 6 0 0.916756 9.154799 12.215419 30 6 0 1.272223 8.614016 10.991735 31 6 0 -0.151385 8.928546 14.411447 32 1 0 4.408253 5.522829 0.475180 33 1 0 5.924552 8.893001 2.399448 34 1 0 0.838230 6.466219 4.697947 35 1 0 -0.579214 10.397439 4.425185 36 1 0 3.648551 8.419287 6.691394 37 1 0 0.584078 4.666028 9.389171 38 1 0 -0.023081 5.497356 11.381882 39 1 0 -0.656195 6.448269 13.550049 40 1 0 1.176594 10.179052 12.456496 41 1 0 1.812031 9.211786 10.268469 42 1 0 5.280224 8.255178 4.811207 43 1 0 5.595954 6.520754 5.014242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247899 0.000000 3 F 5.950727 5.293232 0.000000 4 O 2.845953 4.922569 4.201642 0.000000 5 H 3.744694 5.124687 4.313863 0.981546 0.000000 6 N 7.596947 7.037686 4.062940 4.797405 4.076061 7 N 5.585629 6.051322 4.041470 2.740021 1.910636 8 N 5.634114 6.201941 2.977867 2.939054 2.486127 9 N 2.562875 5.662456 5.322119 4.204311 5.168032 10 N 9.352003 11.779348 12.249860 11.749684 12.726852 11 C 6.837592 6.565161 4.513874 4.002517 3.133134 12 C 6.900882 6.791885 3.015781 4.232118 3.728768 13 C 4.671133 6.139142 2.757674 2.414654 2.476555 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720456 3.691866 2.415063 2.486121 2.958653 16 C 3.618579 2.337415 3.603349 2.806551 3.189199 17 C 4.741166 1.344730 3.989546 4.124538 4.394818 18 C 5.671772 2.401738 3.558695 5.043170 5.339597 19 C 5.857939 3.584032 2.339673 4.857800 5.125712 20 C 5.130542 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874389 3.235868 2.400579 3.214484 22 C 1.743768 5.046641 4.660753 2.909081 3.875541 23 C 1.714927 6.075692 7.056617 4.514658 5.441671 24 C 2.543135 6.206967 6.646974 4.946501 5.920775 25 C 3.989144 7.223092 7.692595 6.401176 7.377799 26 C 4.705533 8.066521 9.026008 7.372919 8.336043 27 C 6.079395 9.152374 10.065487 8.703589 9.673169 28 C 6.767377 9.478949 9.953974 9.170873 10.148370 29 C 6.299369 8.779764 8.768677 8.418917 9.386888 30 C 4.984022 7.642276 7.559873 7.035235 8.002685 31 C 8.196883 10.735296 11.208328 10.596929 11.574288 32 H 7.352853 6.856088 5.488266 4.584327 3.633548 33 H 7.406262 7.251600 2.738697 4.923621 4.573789 34 H 3.017604 2.587183 4.483212 2.439540 2.839296 35 H 6.323612 2.660105 4.490082 6.026421 6.367081 36 H 3.733665 5.620055 3.025156 3.327068 4.060254 37 H 2.444614 6.691400 8.094051 5.282511 6.154464 38 H 4.431330 8.048641 9.365089 7.234497 8.165489 39 H 6.775211 9.892789 11.078165 9.497961 10.455023 40 H 7.123121 9.274054 8.908958 9.031071 9.981135 41 H 4.918674 7.252597 6.638699 6.581628 7.521696 42 H 5.266870 6.498081 2.223527 3.351841 3.512730 43 H 4.665771 6.966124 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149519 0.000000 10 N 15.697915 14.237318 13.665210 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892769 12.324701 14 C 4.483031 2.890095 2.442431 3.774829 11.368313 15 C 4.963402 3.794780 3.314531 3.603544 10.970639 16 C 5.585585 4.287879 4.230781 4.023367 11.126650 17 C 6.164483 5.232353 5.153828 4.838846 11.390347 18 C 6.426783 5.895003 5.519398 5.128055 11.275674 19 C 5.684568 5.397180 4.753097 5.074079 11.463610 20 C 4.800757 4.314425 3.553020 4.521199 11.461368 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247656 7.169171 2.303245 7.766046 24 C 9.309587 7.570413 7.251791 1.377661 6.860225 25 C 10.640516 8.983636 8.579282 2.458656 5.385783 26 C 11.816793 10.045158 9.752330 3.743103 4.826375 27 C 13.051637 11.345192 10.984156 4.878498 3.505834 28 C 13.232064 11.694485 11.182994 5.072195 2.591197 29 C 12.201648 10.805738 10.184590 4.220037 3.506212 30 C 10.874596 9.433751 8.845826 2.835891 4.827376 31 C 14.590999 13.099040 12.550914 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195398 33 H 2.149284 3.226969 2.128905 7.345160 14.520321 34 H 5.902523 4.280466 4.497730 4.099288 11.199954 35 H 7.457927 6.976288 6.602811 5.589738 11.059214 36 H 6.045342 4.895754 4.043622 2.567276 9.705356 37 H 10.040528 8.017699 8.055525 3.346330 7.734262 38 H 11.856883 9.961046 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891052 5.843220 3.488420 40 H 12.520680 11.278810 10.552367 4.848626 3.489105 41 H 10.099780 8.806451 8.111220 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124124 43 H 4.151366 2.778091 2.083262 5.080768 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719055 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056297 3.897940 2.589578 1.478078 17 C 5.829823 5.736910 4.983530 3.819726 2.449178 18 C 6.391355 5.868024 5.300522 4.368464 2.816442 19 C 5.870416 4.958931 4.503416 3.885668 2.438438 20 C 4.940313 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789232 4.902416 24 C 8.808488 8.382391 6.025017 4.833168 4.740239 25 C 10.210791 9.654775 7.302045 6.185059 5.971857 26 C 11.291935 10.882152 8.500263 7.339173 7.180176 27 C 12.584529 12.072424 9.698301 8.585111 8.353683 28 C 12.902375 12.175164 9.860194 8.844149 8.506498 29 C 11.976987 11.099674 8.855906 7.920906 7.521909 30 C 10.613107 9.796621 7.529101 6.552899 6.196939 31 C 14.298764 13.510440 11.216710 10.236578 9.861794 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446403 6.914747 6.345708 5.379092 3.814334 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268471 9.315106 7.001848 5.728342 5.882283 38 H 11.217462 11.003560 8.619535 7.404040 7.348678 39 H 13.432250 13.013718 10.622400 9.482049 9.285702 40 H 12.407172 11.372986 9.224469 8.393378 7.923682 41 H 9.941886 8.980684 6.798037 5.919332 5.502464 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743642 4.085128 3.663991 2.647629 22 C 3.118190 4.180241 4.713457 4.635762 3.879628 23 C 4.785089 5.671959 6.422384 6.699598 6.157465 24 C 4.860974 5.630502 6.082364 6.238049 5.773448 25 C 6.105743 6.701436 6.967934 7.142136 6.826920 26 C 7.152697 7.720123 8.096550 8.395829 8.116399 27 C 8.357587 8.823725 9.067693 9.361412 9.172612 28 C 8.656117 9.037592 9.059761 9.245439 9.128774 29 C 7.821265 8.191663 8.072482 8.128991 8.010078 30 C 6.520159 6.991712 6.969005 7.002004 6.781305 31 C 10.015448 10.325179 10.264035 10.451481 10.404215 32 H 5.661055 6.307456 6.994118 6.625286 5.796129 33 H 5.513200 6.101506 5.983731 4.897222 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477680 4.397862 4.405515 3.727519 2.718331 37 H 5.621230 6.458012 7.295520 7.673835 7.171085 38 H 7.187398 7.815165 8.373000 8.753630 8.424276 39 H 9.204274 9.662413 9.977062 10.338316 10.159107 40 H 8.325685 8.618141 8.322392 8.283553 8.230970 41 H 5.995468 6.456674 6.291150 6.174270 5.936780 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330670 7.342091 9.051070 9.478484 10.911180 33 H 5.010080 6.458024 8.786664 8.608774 9.785534 34 H 2.951543 3.071605 4.320592 4.694560 6.028809 35 H 4.933438 5.378262 6.852943 6.430186 7.136760 36 H 1.084755 2.125741 4.475431 3.908256 4.940369 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474873 6.207070 7.351738 43 H 3.058582 4.074477 6.036186 6.089145 7.363551 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925685 13.247120 13.642959 12.775561 11.401230 33 H 11.073784 12.194122 12.174526 11.022697 9.774937 34 H 6.933396 8.210293 8.679323 7.984173 6.664320 35 H 8.200509 9.058958 8.984181 8.029311 7.051808 36 H 6.271358 7.330505 7.305548 6.206330 4.917091 37 H 2.911534 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740910 9.748201 8.641269 7.375077 43 H 8.490023 9.696158 9.919889 8.982764 7.668560 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069482 5.609528 6.086299 0.000000 35 H 10.102777 8.014935 6.976096 4.187844 0.000000 36 H 8.619632 6.899850 4.881126 3.960582 5.188717 37 H 6.628214 9.737435 9.759312 5.031189 7.670950 38 H 4.579060 11.772575 11.295523 6.808491 8.527352 39 H 2.673688 14.051949 13.176450 8.977380 9.943089 40 H 2.673785 13.254280 11.195590 8.607828 8.223898 41 H 4.593419 10.782266 8.884590 6.286266 6.424001 42 H 11.050810 5.198769 2.576540 4.790043 6.250705 43 H 11.275497 4.796829 3.545797 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514885 6.336638 4.950989 4.298106 0.000000 41 H 4.098331 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882814 10.717899 8.887716 43 H 3.195254 6.906440 8.553814 10.580862 9.396862 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011892 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203053 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4807897811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2705. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2705. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 -0.000000010 -0.000000504 2 9 0.000000695 0.000001935 -0.000000445 3 9 0.000001191 -0.000000145 0.000000751 4 8 -0.000000394 -0.000000018 -0.000000244 5 1 -0.000000385 0.000000120 -0.000000164 6 7 0.000000911 -0.000000022 0.000000393 7 7 0.000000120 0.000000013 0.000000072 8 7 0.000000434 -0.000000394 0.000000267 9 7 -0.000000400 -0.000000221 0.000000050 10 7 -0.000000688 -0.000000615 -0.000000075 11 6 0.000000317 -0.000000013 0.000000210 12 6 0.000000900 -0.000000380 0.000000789 13 6 0.000000250 -0.000000625 0.000000330 14 6 0.000000065 -0.000000191 0.000000030 15 6 0.000000548 0.000000440 0.000000108 16 6 0.000000361 0.000000870 -0.000000197 17 6 0.000000590 0.000001295 -0.000000268 18 6 0.000001351 0.000001337 0.000000128 19 6 0.000001645 0.000000591 0.000000494 20 6 0.000001108 0.000000485 0.000000260 21 6 0.000000152 -0.000000228 0.000000155 22 6 -0.000000385 -0.000000155 -0.000000059 23 6 -0.000001144 0.000000078 -0.000000575 24 6 -0.000000658 -0.000000145 -0.000000347 25 6 -0.000000703 -0.000000257 -0.000000264 26 6 -0.000001208 -0.000000144 -0.000000546 27 6 -0.000001195 -0.000000244 -0.000000483 28 6 -0.000000703 -0.000000433 -0.000000141 29 6 -0.000000219 -0.000000558 0.000000114 30 6 -0.000000217 -0.000000477 0.000000061 31 6 -0.000000669 -0.000000570 -0.000000116 32 1 0.000000220 0.000000377 -0.000000060 33 1 0.000001240 -0.000000612 0.000000837 34 1 -0.000000094 0.000000916 -0.000000437 35 1 0.000001467 0.000001591 0.000000143 36 1 0.000000376 -0.000000538 0.000000405 37 1 -0.000001530 0.000000146 -0.000000834 38 1 -0.000001569 0.000000007 -0.000000769 39 1 -0.000001552 -0.000000173 -0.000000688 40 1 0.000000146 -0.000000700 0.000000355 41 1 0.000000121 -0.000000531 0.000000273 42 1 0.000000601 -0.000000815 0.000000639 43 1 -0.000000123 -0.000000986 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 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= 9.09D-12 DEPred=-2.62D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.34911936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26949 0.73051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 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1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 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0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 -0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08940 -0.00000 0.00000 0.00001 0.00001 -0.08940 D76 3.02495 0.00000 0.00000 0.00001 0.00001 3.02496 D77 1.24999 -0.00000 0.00000 0.00000 0.00001 1.24999 D78 -1.91884 0.00000 0.00000 0.00000 0.00001 -1.91884 D79 -2.68622 -0.00000 0.00000 0.00000 0.00001 -2.68622 D80 0.42813 -0.00000 0.00000 0.00000 0.00001 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13881 -0.00000 -0.00001 -0.00000 -0.00001 3.13880 D86 -0.00280 -0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D87 -0.00364 -0.00000 -0.00001 0.00000 -0.00001 -0.00365 D88 3.13794 -0.00000 -0.00001 -0.00000 -0.00001 3.13793 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D95 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.084822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736377 5.274841 7.320910 2 9 0 -1.123063 7.876760 3.772094 3 9 0 3.835487 9.718897 3.966021 4 8 0 3.139519 5.676848 4.877751 5 1 0 3.375764 5.429610 3.957699 6 7 0 5.315268 7.409274 0.968797 7 7 0 4.492627 6.003545 2.517649 8 7 0 4.995977 7.113685 3.109391 9 7 0 2.017737 7.547267 8.472104 10 7 0 -0.450918 9.375535 15.436329 11 6 0 4.704441 6.230974 1.235759 12 6 0 5.476666 7.937753 2.169084 13 6 0 4.934621 7.259138 4.554455 14 6 0 3.531351 6.986403 5.059810 15 6 0 2.381309 8.044124 4.921546 16 6 0 1.045413 7.519554 4.568099 17 6 0 0.091961 8.346666 4.105561 18 6 0 0.284440 9.777046 4.191845 19 6 0 1.559801 10.217609 4.181909 20 6 0 2.589976 9.395357 4.385745 21 6 0 3.041187 7.614148 6.291957 22 6 0 2.292242 6.927075 7.364075 23 6 0 1.092781 5.481154 8.897042 24 6 0 1.334486 6.743307 9.357973 25 6 0 0.942931 7.293604 10.668792 26 6 0 0.244924 6.523207 11.605673 27 6 0 -0.115682 7.053197 12.831480 28 6 0 0.219806 8.374859 13.142189 29 6 0 0.916755 9.154799 12.215417 30 6 0 1.272226 8.614015 10.991735 31 6 0 -0.151395 8.928549 14.411441 32 1 0 4.408246 5.522831 0.475177 33 1 0 5.924552 8.893000 2.399444 34 1 0 0.838232 6.466219 4.697952 35 1 0 -0.579212 10.397441 4.425204 36 1 0 3.648557 8.419285 6.691394 37 1 0 0.584091 4.666024 9.389175 38 1 0 -0.023087 5.497358 11.381877 39 1 0 -0.656207 6.448273 13.550042 40 1 0 1.176594 10.179052 12.456494 41 1 0 1.812037 9.211784 10.268470 42 1 0 5.280226 8.255178 4.811203 43 1 0 5.595956 6.520753 5.014237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247902 0.000000 3 F 5.950729 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313862 0.981546 0.000000 6 N 7.596947 7.037693 4.062938 4.797406 4.076062 7 N 5.585628 6.051326 4.041467 2.740021 1.910636 8 N 5.634114 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662445 5.322121 4.204312 5.168032 10 N 9.352003 11.779325 12.249862 11.749685 12.726852 11 C 6.837592 6.565166 4.513870 4.002517 3.133134 12 C 6.900882 6.791891 3.015780 4.232118 3.728768 13 C 4.671132 6.139144 2.757674 2.414654 2.476555 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958653 16 C 3.618583 2.337415 3.603349 2.806552 3.189200 17 C 4.741169 1.344730 3.989546 4.124539 4.394820 18 C 5.671774 2.401738 3.558695 5.043171 5.339599 19 C 5.857940 3.584032 2.339672 4.857800 5.125712 20 C 5.130544 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046637 4.660756 2.909081 3.875541 23 C 1.714926 6.075688 7.056619 4.514658 5.441670 24 C 2.543135 6.206957 6.646976 4.946501 5.920775 25 C 3.989144 7.223077 7.692597 6.401176 7.377799 26 C 4.705533 8.066502 9.026010 7.372919 8.336043 27 C 6.079395 9.152352 10.065488 8.703589 9.673169 28 C 6.767377 9.478928 9.953976 9.170874 10.148370 29 C 6.299369 8.779747 8.768679 8.418917 9.386888 30 C 4.984022 7.642262 7.559876 7.035235 8.002685 31 C 8.196883 10.735274 11.208330 10.596930 11.574288 32 H 7.352853 6.856094 5.488263 4.584327 3.633548 33 H 7.406262 7.251606 2.738698 4.923621 4.573789 34 H 3.017608 2.587183 4.483211 2.439541 2.839297 35 H 6.323614 2.660105 4.490082 6.026422 6.367083 36 H 3.733664 5.620054 3.025160 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282511 6.154464 38 H 4.431329 8.048622 9.365090 7.234497 8.165488 39 H 6.775211 9.892765 11.078166 9.497961 10.455023 40 H 7.123121 9.274038 8.908961 9.031072 9.981135 41 H 4.918674 7.252586 6.638703 6.581629 7.521696 42 H 5.266868 6.498081 2.223528 3.351841 3.512730 43 H 4.665768 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149520 0.000000 10 N 15.697916 14.237319 13.665212 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200329 14.602166 13 C 3.608930 2.433198 1.453661 4.892771 12.324705 14 C 4.483031 2.890095 2.442431 3.774830 11.368313 15 C 4.963404 3.794779 3.314531 3.603541 10.970634 16 C 5.585588 4.287880 4.230782 4.023362 11.126639 17 C 6.164489 5.232355 5.153831 4.838837 11.390328 18 C 6.426789 5.895005 5.519400 5.128045 11.275654 19 C 5.684572 5.397181 4.753098 5.074072 11.463597 20 C 4.800758 4.314424 3.553020 4.521197 11.461363 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860225 25 C 10.640517 8.983637 8.579283 2.458656 5.385783 26 C 11.816794 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878497 3.505835 28 C 13.232065 11.694485 11.182996 5.072195 2.591197 29 C 12.201649 10.805738 10.184592 4.220037 3.506212 30 C 10.874597 9.433752 8.845827 2.835891 4.827376 31 C 14.591000 13.099041 12.550916 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195397 33 H 2.149284 3.226969 2.128905 7.345162 14.520325 34 H 5.902525 4.280467 4.497731 4.099283 11.199945 35 H 7.457934 6.976291 6.602813 5.589726 11.059187 36 H 6.045343 4.895754 4.043622 2.567278 9.705359 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856884 9.961046 9.810074 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488421 40 H 12.520682 11.278811 10.552369 4.848626 3.489105 41 H 10.099781 8.806452 8.111221 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954509 12.124129 43 H 4.151366 2.778091 2.083262 5.080770 12.382830 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719055 4.143501 2.696361 1.568594 0.000000 16 C 5.114041 5.056299 3.897941 2.589579 1.478079 17 C 5.829828 5.736915 4.983531 3.819726 2.449179 18 C 6.391360 5.868029 5.300522 4.368464 2.816442 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687318 23 C 8.503034 8.397544 6.064571 4.789232 4.902416 24 C 8.808488 8.382392 6.025018 4.833168 4.740237 25 C 10.210791 9.654777 7.302047 6.185059 5.971854 26 C 11.291935 10.882154 8.500266 7.339173 7.180172 27 C 12.584529 12.072426 9.698304 8.585112 8.353679 28 C 12.902375 12.175166 9.860197 8.844149 8.506494 29 C 11.976987 11.099676 8.855909 7.920907 7.521906 30 C 10.613108 9.796623 7.529104 6.552899 6.196937 31 C 14.298764 13.510442 11.216714 10.236578 9.861790 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195161 5.484128 4.174892 2.766663 2.218302 35 H 7.446408 6.914752 6.345708 5.379092 3.814333 36 H 5.972232 4.901546 2.750711 2.174616 2.208852 37 H 9.268470 9.315107 7.001847 5.728341 5.882283 38 H 11.217461 11.003562 8.619538 7.404040 7.348674 39 H 13.432250 13.013720 10.622403 9.482049 9.285698 40 H 12.407172 11.372988 9.224472 8.393379 7.923679 41 H 9.941886 8.980686 6.798038 5.919332 5.502463 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663990 2.647630 22 C 3.118188 4.180238 4.713454 4.635759 3.879627 23 C 4.785088 5.671956 6.422381 6.699596 6.157465 24 C 4.860969 5.630494 6.082356 6.238044 5.773446 25 C 6.105736 6.701424 6.967921 7.142127 6.826917 26 C 7.152687 7.720108 8.096534 8.395819 8.116395 27 C 8.357577 8.823708 9.067675 9.361401 9.172608 28 C 8.656107 9.037576 9.059744 9.245428 9.128769 29 C 7.821257 8.191649 8.072467 8.128981 8.010075 30 C 6.520152 6.991701 6.968993 7.001996 6.781302 31 C 10.015438 10.325161 10.264016 10.451468 10.404211 32 H 5.661057 6.307461 6.994123 6.625288 5.796129 33 H 5.513204 6.101511 5.983737 4.897226 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307878 2.181357 1.088687 2.160303 3.324076 36 H 3.477680 4.397861 4.405513 3.727518 2.718332 37 H 5.621230 6.458010 7.295518 7.673834 7.171086 38 H 7.187388 7.815150 8.372984 8.753619 8.424272 39 H 9.204263 9.662395 9.977044 10.338303 10.159102 40 H 8.325678 8.618128 8.322377 8.283544 8.230967 41 H 5.995464 6.456666 6.291140 6.174264 5.936779 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727131 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330670 7.342091 9.051070 9.478483 10.911179 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320591 4.694555 6.028802 35 H 4.933435 5.378257 6.852938 6.430175 7.136743 36 H 1.084755 2.125742 4.475431 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207072 7.351741 43 H 3.058582 4.074477 6.036185 6.089147 7.363554 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642958 12.775561 11.401230 33 H 11.073786 12.194124 12.174529 11.022699 9.774939 34 H 6.933388 8.210284 8.679314 7.984166 6.664314 35 H 8.200489 9.058935 8.984158 8.029290 7.051791 36 H 6.271360 7.330507 7.305550 6.206332 4.917092 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740914 9.748205 8.641272 7.375079 43 H 8.490028 9.696164 9.919895 8.982768 7.668564 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069473 5.609529 6.086301 0.000000 35 H 10.102752 8.014941 6.976101 4.187845 0.000000 36 H 8.619635 6.899850 4.881127 3.960582 5.188713 37 H 6.628214 9.737435 9.759313 5.031189 7.670947 38 H 4.579060 11.772573 11.295526 6.808481 8.527332 39 H 2.673688 14.051948 13.176453 8.977370 9.943064 40 H 2.673785 13.254280 11.195593 8.607821 8.223878 41 H 4.593419 10.782267 8.884592 6.286262 6.423987 42 H 11.050814 5.198768 2.576540 4.790043 6.250703 43 H 11.275503 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634701 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514887 6.336638 4.950989 4.298106 0.000000 41 H 4.098333 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882818 10.717903 8.887719 43 H 3.195253 6.906439 8.553820 10.580868 9.396867 41 42 43 41 H 0.000000 42 H 6.536451 0.000000 43 H 7.011894 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203055 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809594301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000010 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2090 368. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000114 -0.000000531 2 9 0.000000629 0.000001898 -0.000000474 3 9 0.000001346 -0.000000080 0.000000708 4 8 -0.000000414 0.000000005 -0.000000202 5 1 -0.000000364 0.000000089 -0.000000239 6 7 0.000000865 -0.000000119 0.000000496 7 7 0.000000072 -0.000000105 0.000000081 8 7 0.000000438 -0.000000376 0.000000422 9 7 -0.000000249 -0.000000278 -0.000000071 10 7 -0.000000629 -0.000000685 -0.000000182 11 6 0.000000430 0.000000171 0.000000109 12 6 0.000000893 -0.000000394 0.000000537 13 6 0.000000198 -0.000000646 0.000000391 14 6 0.000000094 -0.000000101 0.000000118 15 6 0.000000419 0.000000272 0.000000143 16 6 0.000000337 0.000000902 -0.000000202 17 6 0.000000821 0.000001422 -0.000000204 18 6 0.000001305 0.000001217 0.000000126 19 6 0.000001393 0.000000774 0.000000404 20 6 0.000001133 0.000000327 0.000000419 21 6 0.000000102 -0.000000268 0.000000186 22 6 -0.000000325 -0.000000125 -0.000000127 23 6 -0.000001181 0.000000037 -0.000000592 24 6 -0.000000711 -0.000000141 -0.000000263 25 6 -0.000000721 -0.000000245 -0.000000246 26 6 -0.000001164 -0.000000149 -0.000000531 27 6 -0.000001158 -0.000000324 -0.000000488 28 6 -0.000000678 -0.000000471 -0.000000204 29 6 -0.000000223 -0.000000512 0.000000053 30 6 -0.000000270 -0.000000469 0.000000034 31 6 -0.000000756 -0.000000448 0.000000113 32 1 0.000000228 0.000000373 -0.000000031 33 1 0.000001242 -0.000000594 0.000000859 34 1 -0.000000086 0.000000977 -0.000000433 35 1 0.000001532 0.000001564 0.000000093 36 1 0.000000354 -0.000000554 0.000000383 37 1 -0.000001560 0.000000135 -0.000000824 38 1 -0.000001536 -0.000000006 -0.000000754 39 1 -0.000001516 -0.000000181 -0.000000656 40 1 0.000000114 -0.000000685 0.000000356 41 1 0.000000085 -0.000000512 0.000000252 42 1 0.000000605 -0.000000815 0.000000632 43 1 -0.000000109 -0.000000998 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 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= -1.68D-11 DEPred=-5.08D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.70444018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71363 0.28637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 -0.00000 1.97120 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2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A77 3.14183 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0.00000 -0.92286 D37 2.86128 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 0.00000 0.00000 0.00000 0.00000 0.30503 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80303 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02728 -0.00000 -0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08940 -0.00000 -0.00000 -0.00001 -0.00001 -0.08941 D76 3.02496 -0.00000 -0.00000 -0.00001 -0.00001 3.02495 D77 1.24999 0.00000 -0.00000 -0.00001 -0.00001 1.24999 D78 -1.91884 -0.00000 -0.00000 -0.00001 -0.00001 -1.91885 D79 -2.68622 0.00000 -0.00000 -0.00001 -0.00001 -2.68623 D80 0.42814 -0.00000 -0.00000 -0.00001 -0.00001 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D86 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D87 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00364 D88 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.960648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736360 5.274846 7.320906 2 9 0 -1.123060 7.876752 3.772067 3 9 0 3.835486 9.718901 3.966029 4 8 0 3.139518 5.676849 4.877753 5 1 0 3.375767 5.429610 3.957703 6 7 0 5.315273 7.409275 0.968804 7 7 0 4.492635 6.003544 2.517655 8 7 0 4.995980 7.113687 3.109397 9 7 0 2.017731 7.547268 8.472104 10 7 0 -0.450895 9.375528 15.436341 11 6 0 4.704450 6.230973 1.235765 12 6 0 5.476667 7.937755 2.169090 13 6 0 4.934619 7.259140 4.554461 14 6 0 3.531347 6.986405 5.059812 15 6 0 2.381304 8.044124 4.921542 16 6 0 1.045411 7.519552 4.568088 17 6 0 0.091961 8.346662 4.105542 18 6 0 0.284437 9.777042 4.191824 19 6 0 1.559797 10.217608 4.181896 20 6 0 2.589972 9.395358 4.385741 21 6 0 3.041178 7.614150 6.291956 22 6 0 2.292232 6.927078 7.364073 23 6 0 1.092767 5.481159 8.897039 24 6 0 1.334478 6.743309 9.357973 25 6 0 0.942929 7.293605 10.668794 26 6 0 0.244924 6.523207 11.605676 27 6 0 -0.115676 7.053195 12.831485 28 6 0 0.219817 8.374856 13.142196 29 6 0 0.916765 9.154796 12.215424 30 6 0 1.272229 8.614014 10.991739 31 6 0 -0.151377 8.928544 14.411451 32 1 0 4.408260 5.522828 0.475183 33 1 0 5.924549 8.893004 2.399451 34 1 0 0.838230 6.466217 4.697941 35 1 0 -0.579217 10.397435 4.425176 36 1 0 3.648545 8.419289 6.691394 37 1 0 0.584075 4.666029 9.389171 38 1 0 -0.023091 5.497360 11.381879 39 1 0 -0.656200 6.448272 13.550049 40 1 0 1.176608 10.179047 12.456502 41 1 0 1.812040 9.211783 10.268473 42 1 0 5.280222 8.255180 4.811210 43 1 0 5.595953 6.520756 5.014245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247900 0.000000 3 F 5.950727 5.293233 0.000000 4 O 2.845954 4.922569 4.201642 0.000000 5 H 3.744695 5.124687 4.313864 0.981546 0.000000 6 N 7.596947 7.037681 4.062942 4.797405 4.076061 7 N 5.585630 6.051321 4.041473 2.740022 1.910636 8 N 5.634115 6.201939 2.977869 2.939053 2.486126 9 N 2.562875 5.662462 5.322117 4.204311 5.168032 10 N 9.352004 11.779365 12.249859 11.749684 12.726852 11 C 6.837592 6.565157 4.513876 4.002517 3.133133 12 C 6.900882 6.791881 3.015782 4.232117 3.728768 13 C 4.671134 6.139142 2.757674 2.414654 2.476554 14 C 3.356182 4.910653 2.958951 1.378990 1.913756 15 C 3.720456 3.691866 2.415063 2.486121 2.958654 16 C 3.618580 2.337415 3.603349 2.806551 3.189199 17 C 4.741167 1.344730 3.989546 4.124538 4.394819 18 C 5.671772 2.401738 3.558696 5.043170 5.339598 19 C 5.857938 3.584032 2.339673 4.857800 5.125713 20 C 5.130541 4.058247 1.353567 3.790961 4.065446 21 C 2.869431 4.874390 3.235867 2.400578 3.214484 22 C 1.743768 5.046643 4.660752 2.909081 3.875541 23 C 1.714927 6.075697 7.056616 4.514659 5.441671 24 C 2.543135 6.206975 6.646973 4.946501 5.920776 25 C 3.989144 7.223103 7.692594 6.401176 7.377799 26 C 4.705533 8.066529 9.026007 7.372919 8.336043 27 C 6.079395 9.152384 10.065485 8.703589 9.673170 28 C 6.767377 9.478964 9.953972 9.170873 10.148370 29 C 6.299369 8.779781 8.768675 8.418916 9.386888 30 C 4.984021 7.642292 7.559872 7.035234 8.002684 31 C 8.196883 10.735312 11.208327 10.596929 11.574288 32 H 7.352854 6.856085 5.488269 4.584327 3.633548 33 H 7.406262 7.251595 2.738696 4.923620 4.573788 34 H 3.017605 2.587183 4.483212 2.439540 2.839296 35 H 6.323612 2.660105 4.490082 6.026421 6.367082 36 H 3.733665 5.620056 3.025153 3.327068 4.060254 37 H 2.444614 6.691406 8.094051 5.282512 6.154465 38 H 4.431330 8.048645 9.365087 7.234498 8.165489 39 H 6.775212 9.892798 11.078163 9.497962 10.455024 40 H 7.123121 9.274074 8.908956 9.031071 9.981134 41 H 4.918674 7.252614 6.638698 6.581627 7.521695 42 H 5.266870 6.498080 2.223526 3.351841 3.512730 43 H 4.665772 6.966123 3.798174 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149519 0.000000 10 N 15.697913 14.237318 13.665208 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200326 14.602162 13 C 3.608930 2.433197 1.453661 4.892768 12.324698 14 C 4.483030 2.890096 2.442430 3.774829 11.368312 15 C 4.963401 3.794781 3.314531 3.603545 10.970642 16 C 5.585582 4.287879 4.230779 4.023371 11.126658 17 C 6.164479 5.232352 5.153826 4.838851 11.390359 18 C 6.426779 5.895003 5.519397 5.128059 11.275686 19 C 5.684566 5.397181 4.753097 5.074081 11.463617 20 C 4.800756 4.314426 3.553020 4.521200 11.461371 21 C 5.792187 4.352715 3.768341 2.409349 9.945693 22 C 7.090188 5.402079 5.044536 1.299122 8.870240 23 C 9.187170 7.247657 7.169171 2.303245 7.766047 24 C 9.309586 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983636 8.579281 2.458656 5.385783 26 C 11.816793 10.045159 9.752330 3.743103 4.826375 27 C 13.051636 11.345192 10.984155 4.878497 3.505835 28 C 13.232063 11.694484 11.182993 5.072195 2.591197 29 C 12.201646 10.805737 10.184588 4.220037 3.506213 30 C 10.874595 9.433751 8.845824 2.835891 4.827376 31 C 14.590998 13.099040 12.550913 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195399 33 H 2.149284 3.226969 2.128905 7.345158 14.520318 34 H 5.902519 4.280465 4.497729 4.099292 11.199963 35 H 7.457924 6.976288 6.602810 5.589742 11.059228 36 H 6.045341 4.895754 4.043622 2.567275 9.705354 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856883 9.961047 9.810073 4.102910 5.626888 39 H 13.959575 12.182856 11.891052 5.843220 3.488421 40 H 12.520679 11.278809 10.552365 4.848626 3.489105 41 H 10.099779 8.806450 8.111217 2.457612 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124121 43 H 4.151366 2.778090 2.083262 5.080766 12.382818 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719055 4.143498 2.696362 1.568594 0.000000 16 C 5.114037 5.056294 3.897940 2.589578 1.478078 17 C 5.829821 5.736907 4.983529 3.819726 2.449178 18 C 6.391354 5.868021 5.300521 4.368464 2.816441 19 C 5.870416 4.958929 4.503416 3.885667 2.438438 20 C 4.940314 3.920606 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687319 23 C 8.503034 8.397543 6.064571 4.789233 4.902417 24 C 8.808488 8.382390 6.025016 4.833168 4.740241 25 C 10.210791 9.654774 7.302043 6.185059 5.971859 26 C 11.291936 10.882151 8.500262 7.339173 7.180177 27 C 12.584530 12.072423 9.698300 8.585111 8.353684 28 C 12.902375 12.175162 9.860191 8.844148 8.506501 29 C 11.976986 11.099672 8.855903 7.920905 7.521913 30 C 10.613107 9.796619 7.529098 6.552898 6.196943 31 C 14.298764 13.510438 11.216707 10.236577 9.861797 32 H 1.080594 3.137306 4.464565 4.891815 5.498690 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195157 5.484123 4.174891 2.766663 2.218302 35 H 7.446401 6.914744 6.345707 5.379092 3.814333 36 H 5.972232 4.901544 2.750712 2.174615 2.208851 37 H 9.268471 9.315106 7.001848 5.728342 5.882284 38 H 11.217462 11.003560 8.619535 7.404041 7.348678 39 H 13.432251 13.013717 10.622399 9.482049 9.285704 40 H 12.407171 11.372983 9.224465 8.393377 7.923686 41 H 9.941885 8.980681 6.798033 5.919330 5.502468 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638893 3.743643 4.085128 3.663991 2.647629 22 C 3.118192 4.180243 4.713459 4.635762 3.879628 23 C 4.785093 5.671963 6.422387 6.699600 6.157465 24 C 4.860979 5.630508 6.082369 6.238052 5.773449 25 C 6.105749 6.701444 6.967941 7.142140 6.826922 26 C 7.152701 7.720129 8.096554 8.395832 8.116400 27 C 8.357593 8.823733 9.067699 9.361416 9.172614 28 C 8.656124 9.037603 9.059771 9.245445 9.128776 29 C 7.821274 8.191677 8.072495 8.128999 8.010082 30 C 6.520167 6.991725 6.969017 7.002011 6.781308 31 C 10.015456 10.325191 10.264047 10.451488 10.404219 32 H 5.661053 6.307454 6.994117 6.625286 5.796130 33 H 5.513197 6.101501 5.983727 4.897218 3.913708 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477681 4.397862 4.405515 3.727519 2.718330 37 H 5.621234 6.458016 7.295522 7.673836 7.171086 38 H 7.187400 7.815168 8.373001 8.753629 8.424276 39 H 9.204279 9.662419 9.977067 10.338318 10.159108 40 H 8.325695 8.618157 8.322408 8.283563 8.230974 41 H 5.995478 6.456689 6.291164 6.174280 5.936785 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342091 9.051071 9.478484 10.911180 33 H 5.010079 6.458023 8.786664 8.608773 9.785532 34 H 2.951544 3.071607 4.320596 4.694565 6.028815 35 H 4.933438 5.378263 6.852946 6.430191 7.136768 36 H 1.084755 2.125741 4.475431 3.908255 4.940367 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207069 7.351736 43 H 3.058583 4.074477 6.036185 6.089143 7.363548 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247121 13.642959 12.775562 11.401230 33 H 11.073782 12.194120 12.174524 11.022693 9.774934 34 H 6.933401 8.210300 8.679331 7.984182 6.664328 35 H 8.200514 9.058965 8.984193 8.029326 7.051822 36 H 6.271358 7.330504 7.305546 6.206327 4.917088 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740909 9.748198 8.641265 7.375073 43 H 8.490022 9.696155 9.919884 8.982758 7.668555 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461289 4.166536 0.000000 34 H 10.069491 5.609526 6.086295 0.000000 35 H 10.102791 8.014934 6.976092 4.187844 0.000000 36 H 8.619630 6.899850 4.881125 3.960583 5.188717 37 H 6.628215 9.737436 9.759312 5.031193 7.670953 38 H 4.579060 11.772575 11.295523 6.808493 8.527352 39 H 2.673688 14.051950 13.176449 8.977385 9.943094 40 H 2.673785 13.254280 11.195585 8.607838 8.223917 41 H 4.593419 10.782267 8.884586 6.286276 6.424018 42 H 11.050807 5.198769 2.576540 4.790043 6.250705 43 H 11.275492 4.796828 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242911 0.000000 39 H 8.334080 4.693355 2.450718 0.000000 40 H 6.514882 6.336639 4.950988 4.298106 0.000000 41 H 4.098328 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882815 10.717898 8.887711 43 H 3.195255 6.906439 8.553815 10.580860 9.396855 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011885 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203050 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806057190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000940 0.000000090 -0.000000503 2 9 0.000000610 0.000001920 -0.000000454 3 9 0.000001354 -0.000000081 0.000000616 4 8 -0.000000439 0.000000009 -0.000000212 5 1 -0.000000386 0.000000097 -0.000000250 6 7 0.000000885 -0.000000093 0.000000469 7 7 0.000000056 -0.000000028 0.000000075 8 7 0.000000417 -0.000000407 0.000000378 9 7 -0.000000281 -0.000000229 -0.000000065 10 7 -0.000000738 -0.000000571 0.000000025 11 6 0.000000369 0.000000135 0.000000139 12 6 0.000000927 -0.000000402 0.000000580 13 6 0.000000288 -0.000000638 0.000000390 14 6 0.000000039 -0.000000165 0.000000131 15 6 0.000000543 0.000000218 0.000000090 16 6 0.000000341 0.000000911 -0.000000220 17 6 0.000000762 0.000001355 -0.000000150 18 6 0.000001317 0.000001296 0.000000164 19 6 0.000001374 0.000000840 0.000000399 20 6 0.000001134 0.000000274 0.000000461 21 6 0.000000102 -0.000000217 0.000000146 22 6 -0.000000316 -0.000000131 -0.000000112 23 6 -0.000001129 0.000000010 -0.000000576 24 6 -0.000000757 -0.000000151 -0.000000308 25 6 -0.000000723 -0.000000262 -0.000000256 26 6 -0.000001170 -0.000000175 -0.000000488 27 6 -0.000001166 -0.000000202 -0.000000452 28 6 -0.000000719 -0.000000427 -0.000000137 29 6 -0.000000280 -0.000000560 0.000000140 30 6 -0.000000253 -0.000000411 0.000000075 31 6 -0.000000602 -0.000000652 -0.000000315 32 1 0.000000212 0.000000371 -0.000000039 33 1 0.000001259 -0.000000603 0.000000870 34 1 -0.000000080 0.000000961 -0.000000431 35 1 0.000001528 0.000001543 0.000000115 36 1 0.000000364 -0.000000547 0.000000408 37 1 -0.000001552 0.000000136 -0.000000819 38 1 -0.000001535 -0.000000020 -0.000000758 39 1 -0.000001519 -0.000000183 -0.000000692 40 1 0.000000117 -0.000000695 0.000000331 41 1 0.000000104 -0.000000516 0.000000260 42 1 0.000000600 -0.000000825 0.000000632 43 1 -0.000000118 -0.000000971 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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= -9.09D-13 DEPred=-2.96D-12 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.01068281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418925D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 -0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00001 -0.00001 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 -0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10980 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00001 -0.00001 2.14608 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92955 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14030 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D5 -0.81329 -0.00000 0.00000 -0.00001 -0.00001 -0.81330 D6 1.73280 0.00000 0.00000 -0.00001 -0.00001 1.73279 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95373 D8 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 0.00000 0.00001 0.00001 3.12642 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 0.00000 0.00000 -0.00001 -0.00001 -3.12943 D19 0.01041 0.00000 0.00000 -0.00001 -0.00001 0.01040 D20 -0.87078 0.00000 0.00000 0.00001 0.00001 -0.87077 D21 -3.02770 0.00000 0.00000 0.00001 0.00001 -3.02769 D22 1.18543 0.00000 0.00000 0.00001 0.00001 1.18544 D23 2.25208 0.00000 0.00000 0.00002 0.00002 2.25210 D24 0.09516 0.00000 0.00000 0.00002 0.00002 0.09518 D25 -1.97489 0.00000 0.00000 0.00002 0.00002 -1.97487 D26 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00001 0.00001 -3.14066 D30 1.15053 0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 0.00000 0.00000 -0.00000 -0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 -0.00000 -0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03782 0.00000 0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 0.00000 0.00001 0.00001 2.45000 D42 -0.07580 -0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00001 -0.00001 0.10076 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00001 -0.00001 -2.36221 D46 0.21143 0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00001 -0.00001 -2.85104 D48 0.30503 -0.00000 0.00000 -0.00001 -0.00001 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00001 -0.00001 -0.25558 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 -0.00000 0.00000 -0.00001 -0.00001 2.32409 D52 -0.80303 -0.00000 0.00000 -0.00001 -0.00001 -0.80304 D53 0.02728 0.00000 0.00000 0.00002 0.00002 0.02730 D54 3.04040 0.00000 0.00000 0.00001 0.00001 3.04041 D55 -2.52422 0.00000 0.00000 0.00001 0.00001 -2.52421 D56 0.48890 0.00000 0.00000 0.00001 0.00001 0.48890 D57 1.18737 0.00000 0.00000 0.00002 0.00002 1.18739 D58 -2.08269 0.00000 0.00000 0.00002 0.00002 -2.08268 D59 -0.21595 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00000 0.00004 0.00004 -0.08937 D76 3.02495 0.00000 0.00000 0.00004 0.00004 3.02499 D77 1.24999 0.00000 0.00000 0.00003 0.00003 1.25002 D78 -1.91885 0.00000 0.00000 0.00003 0.00003 -1.91881 D79 -2.68623 0.00000 0.00000 0.00003 0.00003 -2.68619 D80 0.42813 0.00000 0.00000 0.00003 0.00003 0.42816 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 0.00000 0.00001 0.00001 3.13970 D84 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13880 -0.00000 0.00000 0.00009 0.00009 3.13889 D86 -0.00281 0.00000 0.00000 0.00009 0.00009 -0.00272 D87 -0.00364 0.00000 0.00000 0.00010 0.00010 -0.00355 D88 3.13793 0.00000 0.00000 0.00010 0.00010 3.13803 D89 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D91 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D92 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D93 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D95 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D101 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.011746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736402 5.274824 7.320915 2 9 0 -1.123064 7.876836 3.772170 3 9 0 3.835522 9.718881 3.966019 4 8 0 3.139505 5.676838 4.877737 5 1 0 3.375734 5.429608 3.957679 6 7 0 5.315255 7.409264 0.968779 7 7 0 4.492587 6.003543 2.517623 8 7 0 4.995967 7.113666 3.109372 9 7 0 2.017755 7.547253 8.472104 10 7 0 -0.450999 9.375561 15.436284 11 6 0 4.704400 6.230977 1.235734 12 6 0 5.476672 7.937729 2.169069 13 6 0 4.934627 7.259106 4.554438 14 6 0 3.531358 6.986387 5.059805 15 6 0 2.381333 8.044126 4.921561 16 6 0 1.045422 7.519583 4.568129 17 6 0 0.091975 8.346717 4.105620 18 6 0 0.284481 9.777093 4.191919 19 6 0 1.559849 10.217632 4.181962 20 6 0 2.590014 9.395360 4.385768 21 6 0 3.041217 7.614128 6.291962 22 6 0 2.292266 6.927059 7.364078 23 6 0 1.092798 5.481141 8.897043 24 6 0 1.334500 6.743295 9.357973 25 6 0 0.942933 7.293598 10.668785 26 6 0 0.245016 6.523168 11.605707 27 6 0 -0.115612 7.053166 12.831504 28 6 0 0.219767 8.374868 13.142164 29 6 0 0.916630 9.154838 12.215353 30 6 0 1.272122 8.614046 10.991680 31 6 0 -0.151458 8.928566 14.411405 32 1 0 4.408184 5.522847 0.475147 33 1 0 5.924583 8.892963 2.399435 34 1 0 0.838226 6.466249 4.697974 35 1 0 -0.579155 10.397499 4.425303 36 1 0 3.648604 8.419251 6.691401 37 1 0 0.584098 4.666014 9.389172 38 1 0 -0.022904 5.497287 11.381953 39 1 0 -0.656067 6.448218 13.550098 40 1 0 1.176386 10.179121 12.456392 41 1 0 1.811867 9.211839 10.268386 42 1 0 5.280248 8.255139 4.811191 43 1 0 5.595957 6.520709 5.014207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950737 5.293229 0.000000 4 O 2.845950 4.922577 4.201640 0.000000 5 H 3.744693 5.124697 4.313854 0.981546 0.000000 6 N 7.596951 7.037725 4.062929 4.797410 4.076065 7 N 5.585625 6.051334 4.041451 2.740019 1.910635 8 N 5.634111 6.201957 2.977856 2.939054 2.486128 9 N 2.562875 5.662398 5.322128 4.204313 5.168032 10 N 9.352004 11.779194 12.249861 11.749688 12.726853 11 C 6.837593 6.565188 4.513855 4.002519 3.133135 12 C 6.900884 6.791918 3.015776 4.232122 3.728772 13 C 4.671126 6.139149 2.757674 2.414654 2.476556 14 C 3.356179 4.910656 2.958954 1.378990 1.913755 15 C 3.720466 3.691867 2.415063 2.486121 2.958649 16 C 3.618594 2.337415 3.603347 2.806555 3.189200 17 C 4.741179 1.344730 3.989544 4.124543 4.394824 18 C 5.671782 2.401739 3.558695 5.043173 5.339601 19 C 5.857947 3.584031 2.339673 4.857800 5.125711 20 C 5.130552 4.058247 1.353567 3.790960 4.065441 21 C 2.869430 4.874383 3.235880 2.400579 3.214483 22 C 1.743768 5.046618 4.660763 2.909082 3.875541 23 C 1.714926 6.075666 7.056626 4.514657 5.441670 24 C 2.543135 6.206910 6.646983 4.946502 5.920775 25 C 3.989144 7.223006 7.692603 6.401178 7.377799 26 C 4.705532 8.066496 9.026026 7.372918 8.336042 27 C 6.079395 9.152318 10.065501 8.703589 9.673169 28 C 6.767377 9.478819 9.953978 9.170877 10.148371 29 C 6.299370 8.779578 8.768671 8.418923 9.386890 30 C 4.984022 7.642102 7.559867 7.035241 8.002687 31 C 8.196883 10.735151 11.208331 10.596933 11.574289 32 H 7.352855 6.856115 5.488244 4.584327 3.633549 33 H 7.406265 7.251637 2.738705 4.923626 4.573793 34 H 3.017620 2.587184 4.483208 2.439544 2.839298 35 H 6.323620 2.660106 4.490082 6.026423 6.367084 36 H 3.733661 5.620048 3.025175 3.327069 4.060253 37 H 2.444614 6.691374 8.094060 5.282510 6.154463 38 H 4.431329 8.048690 9.365115 7.234493 8.165486 39 H 6.775210 9.892771 11.078185 9.497960 10.455022 40 H 7.123122 9.273818 8.908943 9.031079 9.981138 41 H 4.918676 7.252371 6.638682 6.581638 7.521700 42 H 5.266862 6.498082 2.223531 3.351842 3.512731 43 H 4.665758 6.966130 3.798175 2.600941 2.690008 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197100 6.630512 6.149524 0.000000 10 N 15.697921 14.237322 13.665225 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431208 12 C 1.321373 2.197951 1.339525 7.200336 14.602179 13 C 3.608930 2.433198 1.453662 4.892779 12.324728 14 C 4.483035 2.890092 2.442431 3.774832 11.368317 15 C 4.963410 3.794771 3.314528 3.603530 10.970607 16 C 5.585604 4.287878 4.230786 4.023334 11.126577 17 C 6.164515 5.232359 5.153839 4.838796 11.390227 18 C 6.426814 5.895006 5.519407 5.128002 11.275544 19 C 5.684589 5.397177 4.753100 5.074044 11.463523 20 C 4.800764 4.314415 3.553017 4.521186 11.461329 21 C 5.792193 4.352711 3.768341 2.409350 9.945695 22 C 7.090193 5.402076 5.044537 1.299122 8.870241 23 C 9.187175 7.247653 7.169171 2.303245 7.766047 24 C 9.309592 7.570412 7.251795 1.377661 6.860226 25 C 10.640522 8.983637 8.579289 2.458656 5.385783 26 C 11.816799 10.045155 9.752330 3.743103 4.826376 27 C 13.051642 11.345190 10.984159 4.878498 3.505835 28 C 13.232071 11.694488 11.183007 5.072195 2.591197 29 C 12.201655 10.805744 10.184610 4.220038 3.506212 30 C 10.874603 9.433757 8.845844 2.835891 4.827375 31 C 14.591005 13.099044 12.550928 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195390 33 H 2.149284 3.226969 2.128905 7.345172 14.520343 34 H 5.902539 4.280466 4.497735 4.099258 11.199888 35 H 7.457961 6.976293 6.602820 5.589673 11.059045 36 H 6.045346 4.895751 4.043622 2.567285 9.705372 37 H 10.040532 8.017696 8.055525 3.346330 7.734263 38 H 11.856888 9.961039 9.810064 4.102910 5.626889 39 H 13.959581 12.182852 11.891050 5.843220 3.488422 40 H 12.520687 11.278820 10.552393 4.848626 3.489104 41 H 10.099787 8.806461 8.111246 2.457614 5.643982 42 H 3.934573 3.309162 2.068808 4.954518 12.124155 43 H 4.151363 2.778096 2.083263 5.080785 12.382873 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611876 1.516224 0.000000 15 C 4.719054 4.143508 2.696358 1.568592 0.000000 16 C 5.114048 5.056314 3.897943 2.589579 1.478079 17 C 5.829843 5.736938 4.983534 3.819727 2.449179 18 C 6.391373 5.868051 5.300523 4.368463 2.816441 19 C 5.870424 4.958951 4.503415 3.885666 2.438436 20 C 4.940310 3.920617 3.176357 2.672753 1.468488 21 C 5.499521 4.799417 2.594231 1.467143 1.580616 22 C 6.622653 6.176570 3.871228 2.616973 2.687315 23 C 8.503034 8.397548 6.064572 4.789232 4.902415 24 C 8.808488 8.382398 6.025025 4.833170 4.740229 25 C 10.210791 9.654785 7.302058 6.185061 5.971840 26 C 11.291936 10.882157 8.500262 7.339172 7.180179 27 C 12.584530 12.072432 9.698306 8.585113 8.353678 28 C 12.902375 12.175178 9.860217 8.844153 8.506472 29 C 11.976987 11.099692 8.855943 7.920913 7.521865 30 C 10.613108 9.796638 7.529137 6.552906 6.196895 31 C 14.298764 13.510455 11.216735 10.236582 9.861765 32 H 1.080594 3.137306 4.464566 4.891815 5.498687 33 H 3.151066 1.079891 2.879850 4.054642 4.431282 34 H 5.195168 5.484141 4.174893 2.766663 2.218302 35 H 7.446423 6.914774 6.345706 5.379089 3.814332 36 H 5.972232 4.901549 2.750710 2.174616 2.208853 37 H 9.268471 9.315110 7.001848 5.728341 5.882282 38 H 11.217463 11.003560 8.619518 7.404037 7.348702 39 H 13.432251 13.013722 10.622396 9.482048 9.285708 40 H 12.407171 11.373008 9.224519 8.393387 7.923622 41 H 9.941886 8.980707 6.798088 5.919342 5.502399 42 H 4.148823 2.668359 1.085107 2.174892 2.908680 43 H 3.893030 3.180721 1.092692 2.116957 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445850 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436711 2.723662 2.344948 1.333757 0.000000 21 C 2.638890 3.743635 4.085119 3.663986 2.647631 22 C 3.118178 4.180221 4.713436 4.635749 3.879626 23 C 4.785079 5.671940 6.422365 6.699588 6.157465 24 C 4.860946 5.630456 6.082317 6.238020 5.773438 25 C 6.105700 6.701367 6.967862 7.142089 6.826902 26 C 7.152691 7.720106 8.096532 8.395823 8.116404 27 C 8.357566 8.823685 9.067650 9.361389 9.172608 28 C 8.656055 9.037490 9.059652 9.245367 9.128743 29 C 7.821169 8.191513 8.072317 8.128877 8.010023 30 C 6.520065 6.991569 6.968850 7.001896 6.781252 31 C 10.015379 10.325066 10.263914 10.451400 10.404180 32 H 5.661062 6.307474 6.994135 6.625292 5.796124 33 H 5.513222 6.101538 5.983764 4.897249 3.913729 34 H 1.081343 2.108063 3.394762 3.854852 3.427233 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477678 4.397855 4.405504 3.727514 2.718335 37 H 5.621221 6.457993 7.295501 7.673825 7.171085 38 H 7.187433 7.815207 8.373041 8.753665 8.424306 39 H 9.204273 9.662402 9.977051 10.338315 10.159116 40 H 8.325562 8.617949 8.322177 8.283401 8.230893 41 H 5.995340 6.456481 6.290936 6.174115 5.936699 42 H 4.305099 5.236830 5.259042 4.253078 2.952702 43 H 4.680182 5.869723 6.284264 5.536248 4.206453 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911176 33 H 5.010088 6.458033 8.786671 8.608785 9.785548 34 H 2.951541 3.071594 4.320582 4.694532 6.028769 35 H 4.933424 5.378235 6.852916 6.430126 7.136667 36 H 1.084755 2.125743 4.475432 3.908261 4.940378 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650090 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458243 3.726394 4.039276 2.674031 2.143599 42 H 2.759862 4.148381 6.474874 6.207078 7.351753 43 H 3.058581 4.074480 6.036188 6.089159 7.363576 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925685 13.247119 13.642953 12.775553 11.401222 33 H 11.073791 12.194132 12.174546 11.022723 9.774961 34 H 6.933391 8.210273 8.679266 7.984087 6.664236 35 H 8.200481 9.058899 8.984039 8.029101 7.051613 36 H 6.271359 7.330509 7.305561 6.206353 4.917114 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740917 9.748226 8.641310 7.375116 43 H 8.490020 9.696167 9.919930 8.982831 7.668624 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461313 4.166536 0.000000 34 H 10.069420 5.609534 6.086317 0.000000 35 H 10.102619 8.014956 6.976130 4.187845 0.000000 36 H 8.619647 6.899850 4.881133 3.960580 5.188700 37 H 6.628213 9.737434 9.759318 5.031179 7.670923 38 H 4.579059 11.772578 11.295523 6.808525 8.527396 39 H 2.673689 14.051949 13.176457 8.977379 9.943069 40 H 2.673785 13.254268 11.195622 8.607719 8.223625 41 H 4.593418 10.782256 8.884622 6.286154 6.423737 42 H 11.050838 5.198768 2.576539 4.790042 6.250698 43 H 11.275543 4.796832 3.545788 4.768540 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242909 0.000000 39 H 8.334080 4.693353 2.450718 0.000000 40 H 6.514915 6.336638 4.950988 4.298106 0.000000 41 H 4.098368 4.790090 4.290025 4.949539 2.475245 42 H 2.494872 7.476199 8.882797 10.717896 8.887772 43 H 3.195251 6.906442 8.553782 10.580855 9.396952 41 42 43 41 H 0.000000 42 H 6.536507 0.000000 43 H 7.011984 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203072 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4821392487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000031 0.000030 -0.000018 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2828 2679. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001012 0.000000140 -0.000000599 2 9 0.000000663 0.000001902 -0.000000460 3 9 0.000001241 -0.000000039 0.000000707 4 8 -0.000000446 0.000000114 -0.000000182 5 1 -0.000000348 -0.000000002 -0.000000308 6 7 0.000000810 -0.000000191 0.000000581 7 7 0.000000160 -0.000000111 0.000000086 8 7 0.000000572 -0.000000406 0.000000542 9 7 -0.000000291 -0.000000318 -0.000000055 10 7 -0.000000465 -0.000001033 -0.000000804 11 6 0.000000372 0.000000198 0.000000011 12 6 0.000000872 -0.000000350 0.000000545 13 6 0.000000054 -0.000000616 0.000000351 14 6 0.000000236 -0.000000238 0.000000082 15 6 0.000000396 0.000000305 0.000000315 16 6 0.000000308 0.000000857 -0.000000253 17 6 0.000000743 0.000001458 -0.000000182 18 6 0.000001332 0.000001231 -0.000000007 19 6 0.000001486 0.000000605 0.000000468 20 6 0.000001151 0.000000542 0.000000405 21 6 0.000000043 -0.000000146 0.000000011 22 6 -0.000000260 -0.000000232 -0.000000019 23 6 -0.000001094 0.000000059 -0.000000535 24 6 -0.000000755 -0.000000083 -0.000000312 25 6 -0.000000720 -0.000000229 -0.000000231 26 6 -0.000001149 -0.000000071 -0.000000548 27 6 -0.000001125 -0.000000314 -0.000000571 28 6 -0.000000702 -0.000000542 -0.000000169 29 6 -0.000000219 -0.000000575 0.000000034 30 6 -0.000000260 -0.000000544 0.000000026 31 6 -0.000000926 0.000000009 0.000000789 32 1 0.000000223 0.000000368 -0.000000056 33 1 0.000001261 -0.000000594 0.000000837 34 1 -0.000000111 0.000000927 -0.000000436 35 1 0.000001516 0.000001582 0.000000131 36 1 0.000000319 -0.000000479 0.000000432 37 1 -0.000001535 0.000000117 -0.000000812 38 1 -0.000001567 -0.000000025 -0.000000784 39 1 -0.000001548 -0.000000164 -0.000000632 40 1 0.000000121 -0.000000674 0.000000387 41 1 0.000000105 -0.000000524 0.000000237 42 1 0.000000634 -0.000000844 0.000000644 43 1 -0.000000084 -0.000001069 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000856 RMS 0.000000073 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= 4.09D-12 DEPred=-3.01D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.12072806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38655 0.61345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 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2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00000 0.00000 0.00001 3.14141 D100 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.716401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736411 5.274825 7.320920 2 9 0 -1.123065 7.876798 3.772151 3 9 0 3.835504 9.718889 3.966019 4 8 0 3.139517 5.676842 4.877743 5 1 0 3.375751 5.429608 3.957688 6 7 0 5.315247 7.409272 0.968780 7 7 0 4.492602 6.003545 2.517631 8 7 0 4.995970 7.113676 3.109375 9 7 0 2.017753 7.547258 8.472105 10 7 0 -0.450985 9.375557 15.436292 11 6 0 4.704408 6.230978 1.235740 12 6 0 5.476661 7.937743 2.169069 13 6 0 4.934627 7.259121 4.554441 14 6 0 3.531359 6.986394 5.059807 15 6 0 2.381325 8.044123 4.921558 16 6 0 1.045420 7.519568 4.568122 17 6 0 0.091969 8.346692 4.105605 18 6 0 0.284461 9.777069 4.191899 19 6 0 1.559826 10.217620 4.181947 20 6 0 2.589997 9.395358 4.385761 21 6 0 3.041211 7.614135 6.291961 22 6 0 2.292266 6.927063 7.364079 23 6 0 1.092809 5.481141 8.897049 24 6 0 1.334504 6.743297 9.357975 25 6 0 0.942936 7.293600 10.668787 26 6 0 0.244959 6.523192 11.605682 27 6 0 -0.115665 7.053188 12.831481 28 6 0 0.219775 8.374868 13.142169 29 6 0 0.916696 9.154818 12.215384 30 6 0 1.272185 8.614027 10.991710 31 6 0 -0.151446 8.928565 14.411412 32 1 0 4.408199 5.522843 0.475157 33 1 0 5.924560 8.892983 2.399431 34 1 0 0.838232 6.466233 4.697970 35 1 0 -0.579181 10.397469 4.425277 36 1 0 3.648589 8.419266 6.691398 37 1 0 0.584120 4.666010 9.389182 38 1 0 -0.023013 5.497329 11.381904 39 1 0 -0.656168 6.448257 13.550054 40 1 0 1.176499 10.179083 12.456445 41 1 0 1.811974 9.211804 10.268435 42 1 0 5.280241 8.255158 4.811191 43 1 0 5.595961 6.520730 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247916 0.000000 3 F 5.950735 5.293230 0.000000 4 O 2.845950 4.922575 4.201641 0.000000 5 H 3.744693 5.124696 4.313858 0.981547 0.000000 6 N 7.596947 7.037707 4.062931 4.797406 4.076062 7 N 5.585625 6.051331 4.041458 2.740019 1.910634 8 N 5.634110 6.201952 2.977861 2.939053 2.486127 9 N 2.562875 5.662411 5.322125 4.204312 5.168032 10 N 9.352004 11.779226 12.249859 11.749687 12.726853 11 C 6.837590 6.565176 4.513860 4.002516 3.133133 12 C 6.900882 6.791904 3.015776 4.232119 3.728769 13 C 4.671126 6.139148 2.757675 2.414654 2.476555 14 C 3.356179 4.910655 2.958953 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958651 16 C 3.618595 2.337415 3.603347 2.806554 3.189201 17 C 4.741181 1.344730 3.989545 4.124542 4.394824 18 C 5.671784 2.401738 3.558695 5.043173 5.339602 19 C 5.857948 3.584031 2.339673 4.857800 5.125713 20 C 5.130551 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874384 3.235876 2.400579 3.214484 22 C 1.743768 5.046626 4.660761 2.909081 3.875541 23 C 1.714927 6.075676 7.056624 4.514657 5.441670 24 C 2.543135 6.206924 6.646980 4.946502 5.920775 25 C 3.989144 7.223024 7.692600 6.401177 7.377799 26 C 4.705533 8.066471 9.026015 7.372919 8.336042 27 C 6.079395 9.152303 10.065491 8.703590 9.673169 28 C 6.767377 9.478846 9.953975 9.170876 10.148371 29 C 6.299370 8.779644 8.768674 8.418921 9.386889 30 C 4.984022 7.642170 7.559872 7.035238 8.002686 31 C 8.196883 10.735181 11.208328 10.596932 11.574289 32 H 7.352852 6.856103 5.488251 4.584325 3.633546 33 H 7.406262 7.251621 2.738700 4.923623 4.573790 34 H 3.017622 2.587184 4.483209 2.439543 2.839298 35 H 6.323622 2.660106 4.490082 6.026422 6.367085 36 H 3.733662 5.620049 3.025169 3.327069 4.060254 37 H 2.444614 6.691388 8.094058 5.282510 6.154463 38 H 4.431329 8.048623 9.365099 7.234496 8.165487 39 H 6.775211 9.892730 11.078171 9.497962 10.455023 40 H 7.123122 9.273913 8.908952 9.031076 9.981137 41 H 4.918674 7.252475 6.638694 6.581633 7.521698 42 H 5.266863 6.498083 2.223531 3.351841 3.512731 43 H 4.665758 6.966129 3.798176 2.600940 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197096 6.630512 6.149523 0.000000 10 N 15.697917 14.237321 13.665223 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200332 14.602175 13 C 3.608930 2.433198 1.453661 4.892777 12.324724 14 C 4.483032 2.890093 2.442431 3.774831 11.368316 15 C 4.963404 3.794774 3.314529 3.603532 10.970613 16 C 5.585593 4.287879 4.230784 4.023341 11.126592 17 C 6.164500 5.232358 5.153836 4.838807 11.390251 18 C 6.426800 5.895007 5.519405 5.128013 11.275570 19 C 5.684579 5.397180 4.753100 5.074050 11.463539 20 C 4.800759 4.314419 3.553019 4.521188 11.461335 21 C 5.792189 4.352712 3.768341 2.409350 9.945694 22 C 7.090190 5.402076 5.044536 1.299122 8.870241 23 C 9.187171 7.247653 7.169170 2.303245 7.766047 24 C 9.309588 7.570411 7.251794 1.377661 6.860226 25 C 10.640518 8.983636 8.579287 2.458656 5.385783 26 C 11.816795 10.045157 9.752333 3.743103 4.826375 27 C 13.051639 11.345192 10.984162 4.878498 3.505835 28 C 13.232067 11.694487 11.183004 5.072195 2.591197 29 C 12.201651 10.805741 10.184603 4.220038 3.506212 30 C 10.874599 9.433754 8.845837 2.835891 4.827375 31 C 14.591001 13.099043 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588577 16.195389 33 H 2.149283 3.226969 2.128905 7.345168 14.520338 34 H 5.902529 4.280465 4.497733 4.099265 11.199902 35 H 7.457947 6.976293 6.602818 5.589686 11.059077 36 H 6.045344 4.895753 4.043623 2.567283 9.705368 37 H 10.040528 8.017696 8.055523 3.346330 7.734263 38 H 11.856884 9.961043 9.810072 4.102910 5.626888 39 H 13.959577 12.182855 11.891056 5.843220 3.488421 40 H 12.520684 11.278815 10.552383 4.848626 3.489104 41 H 10.099783 8.806456 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124150 43 H 4.151365 2.778094 2.083262 5.080782 12.382864 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719053 4.143503 2.696360 1.568593 0.000000 16 C 5.114042 5.056305 3.897942 2.589579 1.478079 17 C 5.829834 5.736926 4.983533 3.819727 2.449179 18 C 6.391367 5.868041 5.300523 4.368464 2.816441 19 C 5.870421 4.958943 4.503415 3.885666 2.438436 20 C 4.940310 3.920612 3.176359 2.672753 1.468488 21 C 5.499519 4.799414 2.594231 1.467143 1.580615 22 C 6.622651 6.176567 3.871228 2.616973 2.687316 23 C 8.503032 8.397545 6.064571 4.789232 4.902416 24 C 8.808486 8.382395 6.025024 4.833169 4.740231 25 C 10.210789 9.654782 7.302056 6.185061 5.971842 26 C 11.291934 10.882157 8.500270 7.339174 7.180168 27 C 12.584528 12.072431 9.698312 8.585113 8.353670 28 C 12.902373 12.175174 9.860213 8.844152 8.506476 29 C 11.976985 11.099685 8.855930 7.920910 7.521881 30 C 10.613106 9.796631 7.529123 6.552903 6.196913 31 C 14.298762 13.510451 11.216731 10.236581 9.861769 32 H 1.080594 3.137306 4.464565 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054638 4.431276 34 H 5.195161 5.484133 4.174893 2.766664 2.218302 35 H 7.446416 6.914764 6.345707 5.379090 3.814332 36 H 5.972232 4.901548 2.750712 2.174616 2.208852 37 H 9.268468 9.315107 7.001847 5.728341 5.882284 38 H 11.217460 11.003562 8.619534 7.404040 7.348679 39 H 13.432249 13.013723 10.622408 9.482050 9.285693 40 H 12.407171 11.372999 9.224499 8.393383 7.923647 41 H 9.941885 8.980696 6.798064 5.919337 5.502430 42 H 4.148823 2.668360 1.085107 2.174893 2.908682 43 H 3.893030 3.180724 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379245 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743637 4.085121 3.663986 2.647630 22 C 3.118183 4.180228 4.713443 4.635752 3.879626 23 C 4.785084 5.671947 6.422372 6.699591 6.157465 24 C 4.860952 5.630467 6.082327 6.238025 5.773439 25 C 6.105709 6.701381 6.967876 7.142097 6.826904 26 C 7.152674 7.720085 8.096509 8.395804 8.116391 27 C 8.357555 8.823671 9.067635 9.361375 9.172598 28 C 8.656067 9.037511 9.059673 9.245380 9.128747 29 C 7.821204 8.191566 8.072375 8.128917 8.010043 30 C 6.520103 6.991624 6.968909 7.001937 6.781273 31 C 10.015393 10.325089 10.263937 10.451414 10.404185 32 H 5.661056 6.307465 6.994128 6.625289 5.796124 33 H 5.513212 6.101524 5.983751 4.897238 3.913720 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477678 4.397856 4.405506 3.727513 2.718333 37 H 5.621228 6.458003 7.295510 7.673830 7.171087 38 H 7.187393 7.815153 8.372986 8.753623 8.424279 39 H 9.204249 9.662369 9.977016 10.338286 10.159097 40 H 8.325613 8.618026 8.322263 8.283462 8.230925 41 H 5.995401 6.456571 6.291034 6.174187 5.936739 42 H 4.305100 5.236831 5.259045 4.253081 2.952704 43 H 4.680182 5.869722 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342088 9.051067 9.478479 10.911175 33 H 5.010085 6.458029 8.786668 8.608781 9.785544 34 H 2.951542 3.071599 4.320587 4.694539 6.028777 35 H 4.933426 5.378242 6.852924 6.430138 7.136684 36 H 1.084755 2.125742 4.475431 3.908260 4.940376 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474874 6.207078 7.351751 43 H 3.058582 4.074479 6.036186 6.089157 7.363572 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247115 13.642951 12.775554 11.401223 33 H 11.073791 12.194132 12.174541 11.022714 9.774952 34 H 6.933376 8.210264 8.679278 7.984119 6.664270 35 H 8.200454 9.058881 8.984066 8.029172 7.051685 36 H 6.271362 7.330511 7.305558 6.206344 4.917104 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632432 9.740923 9.748222 8.641296 7.375101 43 H 8.490035 9.696178 9.919923 8.982806 7.668598 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461308 4.166536 0.000000 34 H 10.069433 5.609528 6.086308 0.000000 35 H 10.102649 8.014948 6.976116 4.187844 0.000000 36 H 8.619644 6.899850 4.881131 3.960581 5.188702 37 H 6.628214 9.737432 9.759315 5.031187 7.670935 38 H 4.579060 11.772571 11.295527 6.808487 8.527330 39 H 2.673688 14.051944 13.176459 8.977357 9.943025 40 H 2.673785 13.254271 11.195610 8.607764 8.223731 41 H 4.593418 10.782259 8.884608 6.286208 6.423856 42 H 11.050834 5.198768 2.576540 4.790044 6.250701 43 H 11.275535 4.796831 3.545793 4.768540 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334085 4.693354 2.450718 0.000000 40 H 6.514902 6.336638 4.950988 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476198 8.882815 10.717909 8.887750 43 H 3.195254 6.906438 8.553813 10.580876 9.396915 41 42 43 41 H 0.000000 42 H 6.536480 0.000000 43 H 7.011939 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203068 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818717920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000041 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1177 246. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000122 -0.000000518 2 9 0.000000614 0.000001881 -0.000000489 3 9 0.000001307 -0.000000061 0.000000693 4 8 -0.000000455 0.000000055 -0.000000149 5 1 -0.000000363 0.000000105 -0.000000235 6 7 0.000000867 -0.000000146 0.000000538 7 7 0.000000136 -0.000000066 -0.000000039 8 7 0.000000481 -0.000000326 0.000000390 9 7 -0.000000274 -0.000000281 -0.000000069 10 7 -0.000000612 -0.000000759 -0.000000293 11 6 0.000000329 0.000000033 0.000000090 12 6 0.000000900 -0.000000323 0.000000644 13 6 0.000000179 -0.000000633 0.000000407 14 6 0.000000080 -0.000000171 0.000000113 15 6 0.000000435 0.000000282 0.000000128 16 6 0.000000324 0.000000917 -0.000000216 17 6 0.000000771 0.000001429 -0.000000172 18 6 0.000001302 0.000001156 0.000000112 19 6 0.000001476 0.000000824 0.000000395 20 6 0.000001123 0.000000345 0.000000459 21 6 0.000000190 -0.000000265 0.000000131 22 6 -0.000000386 -0.000000112 -0.000000122 23 6 -0.000001165 0.000000057 -0.000000585 24 6 -0.000000727 -0.000000150 -0.000000281 25 6 -0.000000731 -0.000000244 -0.000000239 26 6 -0.000001182 -0.000000132 -0.000000555 27 6 -0.000001161 -0.000000302 -0.000000509 28 6 -0.000000696 -0.000000507 -0.000000197 29 6 -0.000000209 -0.000000513 0.000000056 30 6 -0.000000251 -0.000000492 0.000000046 31 6 -0.000000754 -0.000000343 0.000000219 32 1 0.000000235 0.000000367 -0.000000051 33 1 0.000001253 -0.000000596 0.000000866 34 1 -0.000000087 0.000000915 -0.000000426 35 1 0.000001507 0.000001581 0.000000097 36 1 0.000000393 -0.000000552 0.000000397 37 1 -0.000001546 0.000000124 -0.000000815 38 1 -0.000001534 -0.000000026 -0.000000756 39 1 -0.000001506 -0.000000193 -0.000000653 40 1 0.000000110 -0.000000679 0.000000351 41 1 0.000000081 -0.000000502 0.000000252 42 1 0.000000613 -0.000000818 0.000000643 43 1 -0.000000093 -0.000001003 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000036 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.05D-11 DEPred=-1.72D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.70649106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53806 0.46194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 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0.00000 -0.92286 D37 2.86128 -0.00000 -0.00000 0.00000 0.00000 2.86129 D38 1.55268 -0.00000 -0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07579 D43 0.10076 0.00000 -0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 -0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 -0.00000 0.00000 0.00000 0.21143 D47 -2.85104 -0.00000 -0.00000 0.00001 0.00000 -2.85103 D48 0.30502 -0.00000 -0.00000 0.00000 0.00000 0.30502 D49 -0.25558 0.00000 -0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 -0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 -0.00000 0.00001 0.00000 2.32410 D52 -0.80304 0.00000 -0.00000 0.00000 0.00000 -0.80304 D53 0.02729 -0.00000 0.00000 -0.00001 -0.00001 0.02729 D54 3.04041 -0.00000 0.00000 -0.00001 -0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18739 -0.00000 0.00000 -0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 0.00000 -0.00001 -0.00001 -0.08938 D76 3.02498 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 0.00000 0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68620 0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 0.00000 0.00003 0.00000 0.00003 3.13886 D86 -0.00278 0.00000 0.00003 0.00000 0.00003 -0.00275 D87 -0.00361 0.00000 0.00003 0.00000 0.00003 -0.00358 D88 3.13797 0.00000 0.00003 0.00000 0.00003 3.13800 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.800280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274834 7.320910 2 9 0 -1.123059 7.876805 3.772119 3 9 0 3.835511 9.718891 3.966030 4 8 0 3.139508 5.676843 4.877743 5 1 0 3.375747 5.429608 3.957689 6 7 0 5.315258 7.409269 0.968790 7 7 0 4.492609 6.003541 2.517638 8 7 0 4.995973 7.113672 3.109384 9 7 0 2.017745 7.547259 8.472105 10 7 0 -0.450956 9.375547 15.436308 11 6 0 4.704420 6.230974 1.235748 12 6 0 5.476666 7.937740 2.169079 13 6 0 4.934624 7.259118 4.554449 14 6 0 3.531353 6.986395 5.059808 15 6 0 2.381321 8.044126 4.921554 16 6 0 1.045418 7.519572 4.568109 17 6 0 0.091972 8.346697 4.105583 18 6 0 0.284465 9.777074 4.191876 19 6 0 1.559831 10.217624 4.181934 20 6 0 2.589999 9.395361 4.385759 21 6 0 3.041200 7.614137 6.291960 22 6 0 2.292251 6.927067 7.364076 23 6 0 1.092784 5.481148 8.897041 24 6 0 1.334491 6.743300 9.357973 25 6 0 0.942932 7.293600 10.668789 26 6 0 0.244984 6.523182 11.605697 27 6 0 -0.115632 7.053176 12.831500 28 6 0 0.219788 8.374863 13.142178 29 6 0 0.916681 9.154822 12.215380 30 6 0 1.272162 8.614034 10.991703 31 6 0 -0.151424 8.928557 14.411425 32 1 0 4.408215 5.522838 0.475163 33 1 0 5.924563 8.892981 2.399442 34 1 0 0.838227 6.466238 4.697957 35 1 0 -0.579178 10.397476 4.425245 36 1 0 3.648578 8.419267 6.691399 37 1 0 0.584087 4.666020 9.389171 38 1 0 -0.022970 5.497313 11.381928 39 1 0 -0.656112 6.448236 13.550083 40 1 0 1.176468 10.179093 12.456433 41 1 0 1.811929 9.211818 10.268418 42 1 0 5.280239 8.255153 4.811201 43 1 0 5.595954 6.520725 5.014224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124692 4.313861 0.981546 0.000000 6 N 7.596947 7.037696 4.062936 4.797406 4.076062 7 N 5.585627 6.051328 4.041465 2.740020 1.910635 8 N 5.634112 6.201947 2.977865 2.939053 2.486127 9 N 2.562875 5.662430 5.322121 4.204312 5.168032 10 N 9.352004 11.779273 12.249856 11.749686 12.726853 11 C 6.837591 6.565169 4.513868 4.002517 3.133133 12 C 6.900882 6.791894 3.015778 4.232118 3.728768 13 C 4.671129 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603348 2.806553 3.189200 17 C 4.741177 1.344730 3.989546 4.124540 4.394822 18 C 5.671780 2.401738 3.558696 5.043172 5.339600 19 C 5.857945 3.584031 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660757 2.909081 3.875541 23 C 1.714927 6.075686 7.056620 4.514658 5.441670 24 C 2.543135 6.206944 6.646977 4.946502 5.920775 25 C 3.989144 7.223054 7.692596 6.401177 7.377799 26 C 4.705533 8.066523 9.026016 7.372918 8.336043 27 C 6.079395 9.152358 10.065492 8.703589 9.673169 28 C 6.767377 9.478887 9.953972 9.170875 10.148371 29 C 6.299370 8.779666 8.768668 8.418920 9.386889 30 C 4.984022 7.642184 7.559864 7.035238 8.002686 31 C 8.196883 10.735226 11.208325 10.596931 11.574289 32 H 7.352853 6.856097 5.488260 4.584326 3.633548 33 H 7.406261 7.251609 2.738697 4.923622 4.573789 34 H 3.017617 2.587183 4.483211 2.439542 2.839297 35 H 6.323619 2.660106 4.490082 6.026421 6.367084 36 H 3.733663 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691394 8.094055 5.282511 6.154464 38 H 4.431330 8.048688 9.365103 7.234495 8.165487 39 H 6.775212 9.892797 11.078174 9.497960 10.455023 40 H 7.123122 9.273925 8.908942 9.031075 9.981136 41 H 4.918675 7.252470 6.638683 6.581633 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966126 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794778 3.314530 3.603537 10.970621 16 C 5.585588 4.287880 4.230782 4.023353 11.126613 17 C 6.164491 5.232357 5.153832 4.838824 11.390287 18 C 6.426792 5.895007 5.519402 5.128030 11.275608 19 C 5.684574 5.397181 4.753099 5.074061 11.463564 20 C 4.800758 4.314423 3.553020 4.521192 11.461345 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045157 9.752329 3.743103 4.826376 27 C 13.051638 11.345191 10.984157 4.878498 3.505835 28 C 13.232065 11.694487 11.183001 5.072195 2.591197 29 C 12.201649 10.805742 10.184601 4.220037 3.506212 30 C 10.874597 9.433755 8.845836 2.835891 4.827376 31 C 14.591000 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345163 14.520330 34 H 5.902525 4.280466 4.497731 4.099275 11.199922 35 H 7.457938 6.976293 6.602815 5.589706 11.059127 36 H 6.045343 4.895754 4.043623 2.567280 9.705364 37 H 10.040528 8.017698 8.055524 3.346329 7.734263 38 H 11.856884 9.961043 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891050 5.843220 3.488421 40 H 12.520681 11.278816 10.552382 4.848626 3.489104 41 H 10.099781 8.806457 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124141 43 H 4.151366 2.778092 2.083262 5.080776 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568593 0.000000 16 C 5.114041 5.056300 3.897941 2.589579 1.478079 17 C 5.829829 5.736918 4.983532 3.819726 2.449179 18 C 6.391363 5.868032 5.300522 4.368464 2.816441 19 C 5.870420 4.958937 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616973 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971848 26 C 11.291935 10.882152 8.500261 7.339172 7.180180 27 C 12.584529 12.072426 9.698302 8.585112 8.353682 28 C 12.902374 12.175169 9.860205 8.844151 8.506484 29 C 11.976986 11.099682 8.855926 7.920909 7.521883 30 C 10.613106 9.796628 7.529121 6.552902 6.196913 31 C 14.298763 13.510446 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484128 4.174892 2.766663 2.218302 35 H 7.446411 6.914755 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882283 38 H 11.217462 11.003558 8.619523 7.404038 7.348695 39 H 13.432250 13.013717 10.622396 9.482048 9.285708 40 H 12.407170 11.372996 9.224497 8.393383 7.923646 41 H 9.941884 8.980694 6.798066 5.919337 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713449 4.635756 3.879627 23 C 4.785088 5.671955 6.422378 6.699595 6.157466 24 C 4.860963 5.630483 6.082344 6.238036 5.773443 25 C 6.105724 6.701405 6.967900 7.142113 6.826910 26 C 7.152701 7.720125 8.096550 8.395832 8.116404 27 C 8.357582 8.823714 9.067679 9.361404 9.172612 28 C 8.656087 9.037543 9.059707 9.245402 9.128756 29 C 7.821213 8.191583 8.072393 8.128927 8.010045 30 C 6.520108 6.991635 6.968921 7.001943 6.781272 31 C 10.015414 10.325124 10.263974 10.451438 10.404195 32 H 5.661056 6.307462 6.994125 6.625289 5.796128 33 H 5.513205 6.101513 5.983740 4.897228 3.913714 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718331 37 H 5.621230 6.458007 7.295514 7.673832 7.171086 38 H 7.187428 7.815204 8.373036 8.753657 8.424297 39 H 9.204283 9.662420 9.977068 10.338322 10.159115 40 H 8.325616 8.618034 8.322272 8.283465 8.230923 41 H 5.995395 6.456565 6.291028 6.174179 5.936730 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010082 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071602 4.320592 4.694550 6.028792 35 H 4.933431 5.378250 6.852933 6.430158 7.136716 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207074 7.351746 43 H 3.058582 4.074478 6.036185 6.089151 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642955 12.775555 11.401224 33 H 11.073784 12.194124 12.174534 11.022708 9.774947 34 H 6.933402 8.210290 8.679296 7.984128 6.664275 35 H 8.200505 9.058937 8.984110 8.029196 7.051701 36 H 6.271357 7.330506 7.305554 6.206341 4.917103 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740912 9.748214 8.641292 7.375099 43 H 8.490018 9.696160 9.919910 8.982801 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069453 5.609528 6.086301 0.000000 35 H 10.102696 8.014944 6.976105 4.187844 0.000000 36 H 8.619640 6.899850 4.881128 3.960582 5.188708 37 H 6.628215 9.737434 9.759313 5.031189 7.670940 38 H 4.579060 11.772577 11.295520 6.808521 8.527392 39 H 2.673689 14.051950 13.176451 8.977389 9.943092 40 H 2.673786 13.254272 11.195604 8.607768 8.223744 41 H 4.593419 10.782259 8.884604 6.286203 6.423850 42 H 11.050825 5.198768 2.576540 4.790043 6.250702 43 H 11.275521 4.796829 3.545796 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693355 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882802 10.717895 8.887748 43 H 3.195254 6.906439 8.553791 10.580854 9.396914 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814288993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000034 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2608 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000076 -0.000000498 2 9 0.000000712 0.000001945 -0.000000443 3 9 0.000001356 -0.000000054 0.000000655 4 8 -0.000000450 0.000000031 -0.000000180 5 1 -0.000000361 0.000000086 -0.000000259 6 7 0.000000868 -0.000000142 0.000000455 7 7 0.000000156 0.000000041 0.000000049 8 7 0.000000389 -0.000000451 0.000000443 9 7 -0.000000310 -0.000000214 -0.000000029 10 7 -0.000000758 -0.000000557 0.000000144 11 6 0.000000337 0.000000091 0.000000102 12 6 0.000000906 -0.000000368 0.000000636 13 6 0.000000311 -0.000000613 0.000000339 14 6 0.000000067 -0.000000218 0.000000125 15 6 0.000000576 0.000000311 0.000000121 16 6 0.000000305 0.000000885 -0.000000224 17 6 0.000000634 0.000001424 -0.000000234 18 6 0.000001356 0.000001232 0.000000173 19 6 0.000001387 0.000000796 0.000000425 20 6 0.000001060 0.000000291 0.000000411 21 6 0.000000151 -0.000000203 0.000000137 22 6 -0.000000343 -0.000000129 -0.000000112 23 6 -0.000001126 0.000000015 -0.000000553 24 6 -0.000000748 -0.000000184 -0.000000345 25 6 -0.000000714 -0.000000282 -0.000000272 26 6 -0.000001236 -0.000000171 -0.000000468 27 6 -0.000001153 -0.000000119 -0.000000455 28 6 -0.000000737 -0.000000416 -0.000000064 29 6 -0.000000300 -0.000000629 0.000000217 30 6 -0.000000214 -0.000000371 0.000000121 31 6 -0.000000520 -0.000000704 -0.000000577 32 1 0.000000218 0.000000360 -0.000000050 33 1 0.000001263 -0.000000577 0.000000871 34 1 -0.000000083 0.000000917 -0.000000420 35 1 0.000001523 0.000001543 0.000000086 36 1 0.000000365 -0.000000554 0.000000409 37 1 -0.000001539 0.000000143 -0.000000821 38 1 -0.000001574 -0.000000001 -0.000000783 39 1 -0.000001546 -0.000000174 -0.000000719 40 1 0.000000157 -0.000000718 0.000000336 41 1 0.000000130 -0.000000531 0.000000266 42 1 0.000000599 -0.000000838 0.000000642 43 1 -0.000000135 -0.000000966 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000050 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= -2.73D-12 DEPred=-7.80D-12 R= 3.50D-01 Trust test= 3.50D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.14461014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21403 0.78597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 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3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00001 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 0.00001 -0.00001 0.00000 -0.08938 D76 3.02497 0.00000 0.00001 -0.00001 0.00000 3.02497 D77 1.25000 -0.00000 0.00001 -0.00001 0.00000 1.25001 D78 -1.91883 0.00000 0.00001 -0.00001 0.00000 -1.91883 D79 -2.68621 -0.00000 0.00001 -0.00000 0.00000 -2.68621 D80 0.42814 -0.00000 0.00001 -0.00001 0.00000 0.42815 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00002 0.00000 -0.00002 3.13883 D86 -0.00275 -0.00000 -0.00002 -0.00000 -0.00002 -0.00277 D87 -0.00358 -0.00000 -0.00002 -0.00000 -0.00003 -0.00361 D88 3.13800 -0.00000 -0.00002 -0.00000 -0.00003 3.13797 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.789213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736390 5.274832 7.320914 2 9 0 -1.123062 7.876792 3.772122 3 9 0 3.835503 9.718892 3.966026 4 8 0 3.139513 5.676844 4.877745 5 1 0 3.375752 5.429609 3.957691 6 7 0 5.315257 7.409272 0.968789 7 7 0 4.492611 6.003543 2.517638 8 7 0 4.995973 7.113676 3.109383 9 7 0 2.017744 7.547261 8.472104 10 7 0 -0.450954 9.375547 15.436309 11 6 0 4.704421 6.230976 1.235748 12 6 0 5.476665 7.937744 2.169077 13 6 0 4.934624 7.259123 4.554448 14 6 0 3.531354 6.986396 5.059808 15 6 0 2.381319 8.044125 4.921553 16 6 0 1.045417 7.519567 4.568111 17 6 0 0.091969 8.346688 4.105584 18 6 0 0.284458 9.777066 4.191876 19 6 0 1.559822 10.217619 4.181932 20 6 0 2.589993 9.395359 4.385757 21 6 0 3.041200 7.614138 6.291959 22 6 0 2.292253 6.927068 7.364077 23 6 0 1.092791 5.481147 8.897044 24 6 0 1.334493 6.743301 9.357974 25 6 0 0.942932 7.293601 10.668789 26 6 0 0.244962 6.523191 11.605687 27 6 0 -0.115653 7.053185 12.831490 28 6 0 0.219789 8.374864 13.142178 29 6 0 0.916702 9.154816 12.215390 30 6 0 1.272183 8.614028 10.991712 31 6 0 -0.151423 8.928558 14.411425 32 1 0 4.408218 5.522839 0.475164 33 1 0 5.924560 8.892986 2.399440 34 1 0 0.838229 6.466232 4.697960 35 1 0 -0.579187 10.397465 4.425245 36 1 0 3.648577 8.419270 6.691398 37 1 0 0.584099 4.666017 9.389176 38 1 0 -0.023011 5.497328 11.381909 39 1 0 -0.656150 6.448251 13.550065 40 1 0 1.176507 10.179081 12.456450 41 1 0 1.811967 9.211806 10.268435 42 1 0 5.280237 8.255160 4.811199 43 1 0 5.595956 6.520732 5.014224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124692 4.313861 0.981546 0.000000 6 N 7.596947 7.037699 4.062936 4.797406 4.076062 7 N 5.585627 6.051328 4.041465 2.740021 1.910636 8 N 5.634112 6.201947 2.977865 2.939054 2.486127 9 N 2.562875 5.662427 5.322121 4.204312 5.168032 10 N 9.352004 11.779272 12.249856 11.749686 12.726853 11 C 6.837592 6.565170 4.513868 4.002517 3.133134 12 C 6.900882 6.791896 3.015779 4.232119 3.728769 13 C 4.671129 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958953 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603348 2.806553 3.189200 17 C 4.741178 1.344730 3.989546 4.124540 4.394822 18 C 5.671781 2.401738 3.558695 5.043171 5.339600 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235873 2.400579 3.214484 22 C 1.743768 5.046631 4.660757 2.909081 3.875541 23 C 1.714927 6.075685 7.056620 4.514658 5.441670 24 C 2.543135 6.206941 6.646976 4.946502 5.920775 25 C 3.989144 7.223050 7.692596 6.401177 7.377799 26 C 4.705533 8.066503 9.026013 7.372919 8.336043 27 C 6.079395 9.152341 10.065489 8.703590 9.673170 28 C 6.767377 9.478885 9.953972 9.170875 10.148371 29 C 6.299369 8.779678 8.768670 8.418920 9.386889 30 C 4.984022 7.642198 7.559867 7.035237 8.002686 31 C 8.196883 10.735225 11.208325 10.596931 11.574289 32 H 7.352854 6.856098 5.488259 4.584326 3.633548 33 H 7.406261 7.251612 2.738699 4.923622 4.573790 34 H 3.017617 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660106 4.490082 6.026422 6.367083 36 H 3.733663 5.620052 3.025163 3.327068 4.060254 37 H 2.444614 6.691395 8.094055 5.282511 6.154464 38 H 4.431330 8.048653 9.365098 7.234496 8.165488 39 H 6.775211 9.892770 11.078170 9.497961 10.455023 40 H 7.123122 9.273948 8.908947 9.031075 9.981136 41 H 4.918674 7.252498 6.638689 6.581632 7.521697 42 H 5.266865 6.498082 2.223530 3.351841 3.512730 43 H 4.665762 6.966126 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149522 0.000000 10 N 15.697916 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483032 2.890094 2.442431 3.774831 11.368315 15 C 4.963404 3.794777 3.314530 3.603536 10.970622 16 C 5.585590 4.287879 4.230783 4.023351 11.126613 17 C 6.164493 5.232357 5.153833 4.838821 11.390287 18 C 6.426794 5.895006 5.519403 5.128028 11.275607 19 C 5.684576 5.397181 4.753100 5.074060 11.463564 20 C 4.800759 4.314423 3.553020 4.521191 11.461345 21 C 5.792189 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309588 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045158 9.752331 3.743103 4.826375 27 C 13.051638 11.345192 10.984159 4.878498 3.505835 28 C 13.232066 11.694487 11.183001 5.072195 2.591197 29 C 12.201649 10.805741 10.184599 4.220037 3.506212 30 C 10.874597 9.433754 8.845834 2.835891 4.827376 31 C 14.591000 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345164 14.520331 34 H 5.902526 4.280466 4.497732 4.099273 11.199922 35 H 7.457940 6.976292 6.602815 5.589704 11.059127 36 H 6.045343 4.895753 4.043622 2.567281 9.705364 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810070 4.102910 5.626888 39 H 13.959577 12.182855 11.891053 5.843220 3.488421 40 H 12.520681 11.278814 10.552379 4.848626 3.489105 41 H 10.099781 8.806455 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124140 43 H 4.151366 2.778092 2.083262 5.080777 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568593 0.000000 16 C 5.114041 5.056302 3.897941 2.589579 1.478079 17 C 5.829830 5.736920 4.983532 3.819726 2.449179 18 C 6.391363 5.868034 5.300522 4.368464 2.816441 19 C 5.870420 4.958938 4.503416 3.885667 2.438437 20 C 4.940313 3.920610 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622652 6.176566 3.871227 2.616972 2.687317 23 C 8.503033 8.397545 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654779 7.302052 6.185060 5.971848 26 C 11.291935 10.882154 8.500265 7.339173 7.180175 27 C 12.584529 12.072427 9.698305 8.585112 8.353677 28 C 12.902374 12.175169 9.860205 8.844151 8.506484 29 C 11.976986 11.099681 8.855923 7.920909 7.521887 30 C 10.613106 9.796627 7.529117 6.552902 6.196919 31 C 14.298763 13.510446 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195161 5.484129 4.174892 2.766663 2.218302 35 H 7.446411 6.914757 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750711 2.174615 2.208852 37 H 9.268470 9.315107 7.001847 5.728341 5.882284 38 H 11.217462 11.003560 8.619530 7.404039 7.348685 39 H 13.432250 13.013719 10.622401 9.482049 9.285702 40 H 12.407171 11.372994 9.224491 8.393382 7.923654 41 H 9.941885 8.980692 6.798059 5.919335 5.502435 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118185 4.180233 4.713448 4.635756 3.879626 23 C 4.785088 5.671954 6.422377 6.699595 6.157465 24 C 4.860961 5.630481 6.082341 6.238034 5.773442 25 C 6.105722 6.701402 6.967897 7.142111 6.826909 26 C 7.152690 7.720109 8.096534 8.395820 8.116397 27 C 8.357573 8.823700 9.067665 9.361395 9.172606 28 C 8.656086 9.037541 9.059705 9.245401 9.128756 29 C 7.821220 8.191593 8.072404 8.128936 8.010051 30 C 6.520117 6.991647 6.968933 7.001953 6.781279 31 C 10.015414 10.325123 10.263973 10.451438 10.404195 32 H 5.661057 6.307463 6.994125 6.625289 5.796128 33 H 5.513207 6.101516 5.983742 4.897231 3.913716 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405509 3.727516 2.718332 37 H 5.621230 6.458008 7.295515 7.673833 7.171087 38 H 7.187408 7.815176 8.373009 8.753638 8.424285 39 H 9.204268 9.662399 9.977047 10.338307 10.159106 40 H 8.325630 8.618054 8.322293 8.283482 8.230933 41 H 5.995412 6.456590 6.291055 6.174200 5.936743 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010082 6.458027 8.786666 8.608778 9.785540 34 H 2.951543 3.071601 4.320591 4.694548 6.028790 35 H 4.933431 5.378249 6.852933 6.430156 7.136713 36 H 1.084755 2.125742 4.475431 3.908259 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474873 6.207074 7.351746 43 H 3.058582 4.074478 6.036185 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642955 12.775556 11.401225 33 H 11.073787 12.194126 12.174534 11.022707 9.774946 34 H 6.933391 8.210281 8.679295 7.984134 6.664282 35 H 8.200486 9.058920 8.984108 8.029211 7.051717 36 H 6.271359 7.330508 7.305554 6.206340 4.917101 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740915 9.748214 8.641288 7.375095 43 H 8.490025 9.696166 9.919910 8.982795 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069452 5.609528 6.086303 0.000000 35 H 10.102696 8.014944 6.976107 4.187844 0.000000 36 H 8.619640 6.899850 4.881128 3.960581 5.188708 37 H 6.628214 9.737435 9.759313 5.031189 7.670942 38 H 4.579060 11.772575 11.295523 6.808502 8.527359 39 H 2.673688 14.051948 13.176453 8.977375 9.943066 40 H 2.673785 13.254274 11.195602 8.607779 8.223772 41 H 4.593419 10.782261 8.884602 6.286218 6.423883 42 H 11.050825 5.198768 2.576540 4.790043 6.250703 43 H 11.275521 4.796830 3.545795 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882809 10.717900 8.887741 43 H 3.195254 6.906438 8.553804 10.580864 9.396903 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011932 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814295892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000018 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2266 1510. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000126 -0.000000542 2 9 0.000000550 0.000001900 -0.000000496 3 9 0.000001279 -0.000000078 0.000000691 4 8 -0.000000415 0.000000016 -0.000000225 5 1 -0.000000376 0.000000080 -0.000000231 6 7 0.000000876 -0.000000089 0.000000553 7 7 0.000000063 -0.000000136 0.000000074 8 7 0.000000459 -0.000000331 0.000000415 9 7 -0.000000232 -0.000000253 -0.000000063 10 7 -0.000000666 -0.000000646 -0.000000080 11 6 0.000000400 0.000000153 0.000000080 12 6 0.000000910 -0.000000367 0.000000507 13 6 0.000000265 -0.000000620 0.000000413 14 6 0.000000038 -0.000000210 0.000000105 15 6 0.000000442 0.000000342 0.000000125 16 6 0.000000399 0.000000875 -0.000000166 17 6 0.000000838 0.000001274 -0.000000154 18 6 0.000001275 0.000001336 0.000000086 19 6 0.000001566 0.000000751 0.000000427 20 6 0.000001121 0.000000290 0.000000420 21 6 0.000000069 -0.000000183 0.000000132 22 6 -0.000000302 -0.000000159 -0.000000097 23 6 -0.000001147 -0.000000003 -0.000000577 24 6 -0.000000746 -0.000000129 -0.000000287 25 6 -0.000000724 -0.000000252 -0.000000247 26 6 -0.000001171 -0.000000162 -0.000000502 27 6 -0.000001154 -0.000000276 -0.000000478 28 6 -0.000000698 -0.000000453 -0.000000154 29 6 -0.000000246 -0.000000546 0.000000087 30 6 -0.000000261 -0.000000426 0.000000053 31 6 -0.000000691 -0.000000524 -0.000000105 32 1 0.000000225 0.000000368 -0.000000026 33 1 0.000001229 -0.000000626 0.000000862 34 1 -0.000000083 0.000001002 -0.000000440 35 1 0.000001475 0.000001577 0.000000113 36 1 0.000000342 -0.000000543 0.000000407 37 1 -0.000001560 0.000000137 -0.000000817 38 1 -0.000001544 -0.000000010 -0.000000762 39 1 -0.000001518 -0.000000182 -0.000000673 40 1 0.000000121 -0.000000687 0.000000347 41 1 0.000000089 -0.000000519 0.000000257 42 1 0.000000601 -0.000000831 0.000000628 43 1 -0.000000117 -0.000000988 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 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= -7.28D-12 DEPred=-1.79D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.30022244D-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: 0.82786 0.17214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00000 -0.00000 -0.08938 D76 3.02497 -0.00000 -0.00000 -0.00000 -0.00000 3.02497 D77 1.25001 0.00000 -0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 0.00000 -0.00000 -0.00000 -0.00000 -2.68621 D80 0.42815 0.00000 -0.00000 -0.00000 -0.00000 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D86 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D87 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D88 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D89 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.872560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274834 7.320913 2 9 0 -1.123060 7.876793 3.772117 3 9 0 3.835505 9.718892 3.966028 4 8 0 3.139512 5.676844 4.877745 5 1 0 3.375752 5.429609 3.957692 6 7 0 5.315257 7.409272 0.968790 7 7 0 4.492612 6.003543 2.517639 8 7 0 4.995973 7.113676 3.109384 9 7 0 2.017744 7.547261 8.472104 10 7 0 -0.450952 9.375546 15.436310 11 6 0 4.704421 6.230976 1.235749 12 6 0 5.476664 7.937744 2.169078 13 6 0 4.934624 7.259122 4.554449 14 6 0 3.531353 6.986396 5.059809 15 6 0 2.381319 8.044125 4.921553 16 6 0 1.045417 7.519567 4.568109 17 6 0 0.091970 8.346689 4.105581 18 6 0 0.284460 9.777067 4.191871 19 6 0 1.559824 10.217620 4.181930 20 6 0 2.589993 9.395360 4.385757 21 6 0 3.041199 7.614139 6.291959 22 6 0 2.292251 6.927068 7.364077 23 6 0 1.092788 5.481148 8.897043 24 6 0 1.334492 6.743301 9.357974 25 6 0 0.942932 7.293601 10.668790 26 6 0 0.244966 6.523189 11.605689 27 6 0 -0.115649 7.053183 12.831492 28 6 0 0.219790 8.374863 13.142179 29 6 0 0.916700 9.154816 12.215389 30 6 0 1.272180 8.614028 10.991711 31 6 0 -0.151421 8.928557 14.411426 32 1 0 4.408218 5.522838 0.475165 33 1 0 5.924559 8.892986 2.399441 34 1 0 0.838229 6.466233 4.697958 35 1 0 -0.579186 10.397467 4.425239 36 1 0 3.648575 8.419271 6.691398 37 1 0 0.584095 4.666019 9.389175 38 1 0 -0.023005 5.497326 11.381913 39 1 0 -0.656143 6.448249 13.550069 40 1 0 1.176502 10.179082 12.456449 41 1 0 1.811962 9.211808 10.268433 42 1 0 5.280237 8.255159 4.811200 43 1 0 5.595955 6.520731 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313861 0.981546 0.000000 6 N 7.596947 7.037694 4.062936 4.797406 4.076062 7 N 5.585627 6.051327 4.041465 2.740021 1.910636 8 N 5.634112 6.201946 2.977865 2.939054 2.486127 9 N 2.562875 5.662431 5.322120 4.204312 5.168032 10 N 9.352004 11.779278 12.249856 11.749686 12.726852 11 C 6.837591 6.565167 4.513868 4.002517 3.133133 12 C 6.900881 6.791893 3.015778 4.232118 3.728768 13 C 4.671129 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603348 2.806553 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660756 2.909081 3.875541 23 C 1.714927 6.075687 7.056620 4.514657 5.441670 24 C 2.543135 6.206945 6.646976 4.946501 5.920775 25 C 3.989144 7.223056 7.692596 6.401176 7.377799 26 C 4.705533 8.066510 9.026013 7.372918 8.336043 27 C 6.079395 9.152349 10.065489 8.703589 9.673169 28 C 6.767377 9.478891 9.953972 9.170875 10.148371 29 C 6.299370 8.779682 8.768670 8.418919 9.386889 30 C 4.984022 7.642201 7.559867 7.035237 8.002686 31 C 8.196883 10.735231 11.208325 10.596931 11.574288 32 H 7.352853 6.856095 5.488259 4.584326 3.633548 33 H 7.406261 7.251609 2.738697 4.923622 4.573789 34 H 3.017617 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660106 4.490082 6.026422 6.367083 36 H 3.733663 5.620052 3.025161 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282511 6.154464 38 H 4.431330 8.048663 9.365098 7.234496 8.165488 39 H 6.775211 9.892780 11.078170 9.497961 10.455023 40 H 7.123122 9.273950 8.908946 9.031075 9.981136 41 H 4.918674 7.252499 6.638688 6.581632 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665762 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324714 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603537 10.970623 16 C 5.585587 4.287879 4.230782 4.023353 11.126616 17 C 6.164490 5.232356 5.153832 4.838824 11.390292 18 C 6.426790 5.895005 5.519401 5.128032 11.275614 19 C 5.684572 5.397180 4.753099 5.074062 11.463568 20 C 4.800757 4.314423 3.553019 4.521192 11.461347 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805741 10.184599 4.220038 3.506212 30 C 10.874597 9.433754 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345163 14.520329 34 H 5.902524 4.280466 4.497731 4.099275 11.199924 35 H 7.457935 6.976291 6.602814 5.589709 11.059135 36 H 6.045342 4.895754 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810069 4.102910 5.626888 39 H 13.959576 12.182855 11.891052 5.843220 3.488421 40 H 12.520681 11.278815 10.552379 4.848626 3.489105 41 H 10.099781 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124140 43 H 4.151366 2.778092 2.083262 5.080776 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056300 3.897941 2.589579 1.478079 17 C 5.829828 5.736916 4.983531 3.819726 2.449178 18 C 6.391360 5.868031 5.300522 4.368464 2.816441 19 C 5.870418 4.958936 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971848 26 C 11.291935 10.882153 8.500263 7.339173 7.180176 27 C 12.584529 12.072426 9.698304 8.585112 8.353679 28 C 12.902374 12.175169 9.860205 8.844151 8.506485 29 C 11.976986 11.099680 8.855923 7.920909 7.521888 30 C 10.613106 9.796627 7.529117 6.552902 6.196919 31 C 14.298763 13.510445 11.216722 10.236580 9.861779 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484128 4.174892 2.766663 2.218302 35 H 7.446409 6.914753 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003559 8.619528 7.404039 7.348687 39 H 13.432250 13.013718 10.622399 9.482049 9.285703 40 H 12.407170 11.372994 9.224492 8.393382 7.923654 41 H 9.941885 8.980692 6.798060 5.919336 5.502434 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713450 4.635757 3.879627 23 C 4.785088 5.671955 6.422380 6.699596 6.157466 24 C 4.860963 5.630484 6.082345 6.238036 5.773443 25 C 6.105724 6.701406 6.967902 7.142114 6.826910 26 C 7.152694 7.720116 8.096541 8.395825 8.116400 27 C 8.357577 8.823706 9.067672 9.361399 9.172608 28 C 8.656088 9.037546 9.059711 9.245405 9.128757 29 C 7.821222 8.191596 8.072408 8.128938 8.010051 30 C 6.520118 6.991650 6.968937 7.001955 6.781279 31 C 10.015416 10.325127 10.263979 10.451442 10.404197 32 H 5.661055 6.307460 6.994123 6.625287 5.796127 33 H 5.513204 6.101512 5.983739 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621231 6.458009 7.295516 7.673834 7.171087 38 H 7.187413 7.815184 8.373017 8.753643 8.424288 39 H 9.204273 9.662407 9.977055 10.338312 10.159108 40 H 8.325630 8.618056 8.322296 8.283483 8.230933 41 H 5.995412 6.456590 6.291056 6.174201 5.936742 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071602 4.320591 4.694549 6.028792 35 H 4.933432 5.378251 6.852935 6.430161 7.136719 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036185 6.089151 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925684 13.247118 13.642955 12.775556 11.401225 33 H 11.073785 12.194125 12.174533 11.022706 9.774945 34 H 6.933394 8.210284 8.679297 7.984135 6.664283 35 H 8.200495 9.058929 8.984116 8.029216 7.051721 36 H 6.271359 7.330507 7.305554 6.206340 4.917101 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740914 9.748213 8.641288 7.375095 43 H 8.490023 9.696164 9.919909 8.982795 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069454 5.609527 6.086302 0.000000 35 H 10.102703 8.014941 6.976104 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188709 37 H 6.628214 9.737434 9.759313 5.031189 7.670944 38 H 4.579060 11.772575 11.295522 6.808506 8.527369 39 H 2.673688 14.051948 13.176452 8.977379 9.943076 40 H 2.673785 13.254273 11.195602 8.607779 8.223775 41 H 4.593419 10.782261 8.884601 6.286217 6.423885 42 H 11.050824 5.198768 2.576540 4.790043 6.250703 43 H 11.275520 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882808 10.717899 8.887742 43 H 3.195255 6.906438 8.553801 10.580861 9.396904 41 42 43 41 H 0.000000 42 H 6.536475 0.000000 43 H 7.011933 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814086390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3271 2669. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 0.000000131 -0.000000514 2 9 0.000000492 0.000001883 -0.000000503 3 9 0.000001232 -0.000000088 0.000000696 4 8 -0.000000410 0.000000012 -0.000000208 5 1 -0.000000377 0.000000104 -0.000000212 6 7 0.000000889 -0.000000121 0.000000579 7 7 0.000000027 -0.000000147 0.000000021 8 7 0.000000469 -0.000000280 0.000000409 9 7 -0.000000276 -0.000000243 -0.000000124 10 7 -0.000000689 -0.000000622 -0.000000047 11 6 0.000000400 0.000000142 0.000000067 12 6 0.000000925 -0.000000371 0.000000499 13 6 0.000000252 -0.000000624 0.000000444 14 6 -0.000000015 -0.000000179 0.000000109 15 6 0.000000414 0.000000387 0.000000040 16 6 0.000000443 0.000000895 -0.000000164 17 6 0.000000888 0.000001247 -0.000000117 18 6 0.000001262 0.000001310 0.000000132 19 6 0.000001612 0.000000830 0.000000406 20 6 0.000001147 0.000000214 0.000000419 21 6 0.000000108 -0.000000240 0.000000180 22 6 -0.000000313 -0.000000129 -0.000000124 23 6 -0.000001152 -0.000000012 -0.000000588 24 6 -0.000000742 -0.000000134 -0.000000258 25 6 -0.000000724 -0.000000246 -0.000000245 26 6 -0.000001212 -0.000000162 -0.000000513 27 6 -0.000001181 -0.000000230 -0.000000479 28 6 -0.000000705 -0.000000451 -0.000000146 29 6 -0.000000230 -0.000000560 0.000000122 30 6 -0.000000227 -0.000000435 0.000000073 31 6 -0.000000654 -0.000000563 -0.000000171 32 1 0.000000224 0.000000371 -0.000000022 33 1 0.000001236 -0.000000625 0.000000872 34 1 -0.000000087 0.000001002 -0.000000444 35 1 0.000001463 0.000001588 0.000000112 36 1 0.000000359 -0.000000565 0.000000394 37 1 -0.000001556 0.000000126 -0.000000810 38 1 -0.000001564 -0.000000006 -0.000000771 39 1 -0.000001537 -0.000000179 -0.000000691 40 1 0.000000143 -0.000000699 0.000000348 41 1 0.000000113 -0.000000522 0.000000265 42 1 0.000000601 -0.000000823 0.000000626 43 1 -0.000000107 -0.000000990 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.16101742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24769 0.75231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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D55 -2.52422 0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00000 0.00000 -0.08938 D76 3.02497 0.00000 0.00000 -0.00000 0.00000 3.02497 D77 1.25000 -0.00000 0.00000 -0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 -0.00000 0.00000 -1.91883 D79 -2.68621 -0.00000 0.00000 -0.00000 0.00000 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00000 0.00000 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D86 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D87 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D88 3.13798 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D89 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.777007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274834 7.320913 2 9 0 -1.123061 7.876791 3.772118 3 9 0 3.835503 9.718892 3.966026 4 8 0 3.139512 5.676844 4.877745 5 1 0 3.375752 5.429609 3.957692 6 7 0 5.315259 7.409272 0.968790 7 7 0 4.492612 6.003543 2.517639 8 7 0 4.995973 7.113676 3.109384 9 7 0 2.017743 7.547261 8.472104 10 7 0 -0.450951 9.375545 15.436311 11 6 0 4.704423 6.230976 1.235749 12 6 0 5.476665 7.937744 2.169079 13 6 0 4.934624 7.259123 4.554449 14 6 0 3.531353 6.986397 5.059808 15 6 0 2.381318 8.044125 4.921552 16 6 0 1.045417 7.519567 4.568109 17 6 0 0.091969 8.346688 4.105581 18 6 0 0.284458 9.777066 4.191871 19 6 0 1.559822 10.217619 4.181929 20 6 0 2.589992 9.395359 4.385756 21 6 0 3.041198 7.614139 6.291959 22 6 0 2.292251 6.927068 7.364076 23 6 0 1.092789 5.481148 8.897044 24 6 0 1.334492 6.743302 9.357974 25 6 0 0.942932 7.293601 10.668790 26 6 0 0.244963 6.523190 11.605688 27 6 0 -0.115651 7.053184 12.831491 28 6 0 0.219790 8.374863 13.142179 29 6 0 0.916703 9.154815 12.215391 30 6 0 1.272183 8.614028 10.991712 31 6 0 -0.151420 8.928557 14.411427 32 1 0 4.408220 5.522838 0.475165 33 1 0 5.924561 8.892986 2.399441 34 1 0 0.838229 6.466232 4.697959 35 1 0 -0.579188 10.397465 4.425238 36 1 0 3.648574 8.419271 6.691397 37 1 0 0.584096 4.666018 9.389175 38 1 0 -0.023010 5.497328 11.381910 39 1 0 -0.656148 6.448250 13.550067 40 1 0 1.176508 10.179080 12.456452 41 1 0 1.811966 9.211807 10.268435 42 1 0 5.280236 8.255160 4.811200 43 1 0 5.595955 6.520732 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313860 0.981546 0.000000 6 N 7.596947 7.037697 4.062935 4.797406 4.076062 7 N 5.585627 6.051327 4.041464 2.740021 1.910636 8 N 5.634112 6.201947 2.977864 2.939054 2.486127 9 N 2.562875 5.662430 5.322121 4.204312 5.168032 10 N 9.352004 11.779278 12.249858 11.749686 12.726852 11 C 6.837592 6.565169 4.513867 4.002517 3.133134 12 C 6.900882 6.791895 3.015779 4.232119 3.728769 13 C 4.671128 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603348 2.806553 3.189200 17 C 4.741177 1.344730 3.989545 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125712 20 C 5.130548 4.058247 1.353567 3.790960 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046633 4.660756 2.909081 3.875541 23 C 1.714927 6.075686 7.056620 4.514657 5.441670 24 C 2.543135 6.206944 6.646976 4.946501 5.920775 25 C 3.989144 7.223055 7.692596 6.401176 7.377799 26 C 4.705533 8.066508 9.026013 7.372918 8.336042 27 C 6.079395 9.152347 10.065490 8.703589 9.673169 28 C 6.767377 9.478891 9.953973 9.170875 10.148370 29 C 6.299370 8.779684 8.768671 8.418919 9.386889 30 C 4.984022 7.642203 7.559868 7.035237 8.002685 31 C 8.196883 10.735231 11.208326 10.596931 11.574288 32 H 7.352853 6.856097 5.488258 4.584326 3.633548 33 H 7.406261 7.251612 2.738699 4.923622 4.573790 34 H 3.017616 2.587183 4.483211 2.439542 2.839297 35 H 6.323621 2.660106 4.490082 6.026422 6.367083 36 H 3.733663 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691396 8.094055 5.282510 6.154464 38 H 4.431330 8.048658 9.365098 7.234496 8.165487 39 H 6.775211 9.892776 11.078170 9.497961 10.455023 40 H 7.123122 9.273953 8.908948 9.031075 9.981136 41 H 4.918674 7.252502 6.638689 6.581632 7.521697 42 H 5.266865 6.498082 2.223530 3.351841 3.512731 43 H 4.665762 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149521 0.000000 10 N 15.697916 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324714 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794777 3.314530 3.603537 10.970623 16 C 5.585589 4.287879 4.230783 4.023352 11.126616 17 C 6.164492 5.232356 5.153832 4.838824 11.390292 18 C 6.426792 5.895005 5.519402 5.128031 11.275615 19 C 5.684574 5.397180 4.753099 5.074062 11.463569 20 C 4.800758 4.314422 3.553019 4.521192 11.461348 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090189 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045157 9.752330 3.743103 4.826375 27 C 13.051638 11.345192 10.984158 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201649 10.805741 10.184599 4.220038 3.506212 30 C 10.874597 9.433754 8.845833 2.835891 4.827376 31 C 14.591000 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149283 3.226969 2.128905 7.345164 14.520330 34 H 5.902526 4.280466 4.497732 4.099274 11.199924 35 H 7.457937 6.976291 6.602815 5.589708 11.059136 36 H 6.045343 4.895753 4.043622 2.567280 9.705364 37 H 10.040529 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961044 9.810069 4.102910 5.626888 39 H 13.959576 12.182855 11.891052 5.843220 3.488421 40 H 12.520681 11.278815 10.552379 4.848626 3.489105 41 H 10.099781 8.806455 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778092 2.083262 5.080776 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696361 1.568593 0.000000 16 C 5.114041 5.056301 3.897941 2.589579 1.478078 17 C 5.829829 5.736919 4.983532 3.819726 2.449178 18 C 6.391361 5.868033 5.300522 4.368464 2.816441 19 C 5.870419 4.958937 4.503416 3.885667 2.438437 20 C 4.940312 3.920610 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382393 6.025020 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971849 26 C 11.291935 10.882153 8.500263 7.339173 7.180176 27 C 12.584529 12.072427 9.698304 8.585112 8.353679 28 C 12.902374 12.175169 9.860204 8.844151 8.506485 29 C 11.976986 11.099681 8.855922 7.920909 7.521889 30 C 10.613107 9.796627 7.529117 6.552901 6.196920 31 C 14.298763 13.510446 11.216722 10.236580 9.861779 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054637 4.431273 34 H 5.195161 5.484130 4.174892 2.766663 2.218302 35 H 7.446410 6.914755 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750711 2.174616 2.208851 37 H 9.268470 9.315107 7.001846 5.728341 5.882284 38 H 11.217461 11.003559 8.619529 7.404039 7.348686 39 H 13.432250 13.013719 10.622400 9.482049 9.285703 40 H 12.407171 11.372994 9.224491 8.393382 7.923655 41 H 9.941885 8.980692 6.798058 5.919336 5.502436 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713450 4.635757 3.879627 23 C 4.785088 5.671955 6.422380 6.699596 6.157466 24 C 4.860963 5.630484 6.082345 6.238037 5.773443 25 C 6.105724 6.701406 6.967902 7.142114 6.826911 26 C 7.152692 7.720114 8.096539 8.395824 8.116399 27 C 8.357576 8.823705 9.067671 9.361399 9.172608 28 C 8.656089 9.037546 9.059712 9.245406 9.128758 29 C 7.821223 8.191598 8.072410 8.128940 8.010053 30 C 6.520119 6.991651 6.968939 7.001957 6.781281 31 C 10.015417 10.325128 10.263980 10.451443 10.404197 32 H 5.661056 6.307461 6.994123 6.625287 5.796127 33 H 5.513207 6.101515 5.983741 4.897230 3.913716 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621231 6.458009 7.295517 7.673834 7.171087 38 H 7.187411 7.815180 8.373014 8.753641 8.424287 39 H 9.204271 9.662404 9.977053 10.338311 10.159108 40 H 8.325632 8.618059 8.322300 8.283486 8.230935 41 H 5.995414 6.456593 6.291060 6.174204 5.936744 42 H 4.305100 5.236831 5.259046 4.253082 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010082 6.458026 8.786666 8.608777 9.785539 34 H 2.951543 3.071601 4.320591 4.694548 6.028791 35 H 4.933432 5.378251 6.852936 6.430161 7.136719 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207074 7.351745 43 H 3.058582 4.074478 6.036184 6.089151 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642955 12.775556 11.401226 33 H 11.073786 12.194125 12.174534 11.022706 9.774946 34 H 6.933392 8.210283 8.679297 7.984136 6.664284 35 H 8.200493 9.058928 8.984117 8.029219 7.051724 36 H 6.271359 7.330507 7.305554 6.206339 4.917100 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740914 9.748213 8.641287 7.375094 43 H 8.490023 9.696164 9.919908 8.982793 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069454 5.609529 6.086304 0.000000 35 H 10.102705 8.014942 6.976106 4.187844 0.000000 36 H 8.619639 6.899850 4.881128 3.960581 5.188709 37 H 6.628214 9.737435 9.759313 5.031189 7.670944 38 H 4.579060 11.772575 11.295523 6.808503 8.527366 39 H 2.673688 14.051948 13.176453 8.977377 9.943074 40 H 2.673785 13.254274 11.195602 8.607781 8.223780 41 H 4.593419 10.782261 8.884602 6.286219 6.423890 42 H 11.050823 5.198768 2.576540 4.790043 6.250703 43 H 11.275519 4.796830 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334081 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882808 10.717899 8.887740 43 H 3.195254 6.906437 8.553802 10.580862 9.396902 41 42 43 41 H 0.000000 42 H 6.536473 0.000000 43 H 7.011931 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813759839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2755 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1756 1314. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 -0.000000007 -0.000000505 2 9 0.000000897 0.000001974 -0.000000421 3 9 0.000001492 -0.000000050 0.000000663 4 8 -0.000000476 0.000000025 -0.000000218 5 1 -0.000000355 0.000000090 -0.000000253 6 7 0.000000801 -0.000000016 0.000000250 7 7 0.000000315 0.000000115 0.000000123 8 7 0.000000374 -0.000000575 0.000000338 9 7 -0.000000288 -0.000000249 0.000000167 10 7 -0.000000699 -0.000000635 -0.000000170 11 6 0.000000289 0.000000009 0.000000281 12 6 0.000000837 -0.000000399 0.000000816 13 6 0.000000290 -0.000000647 0.000000240 14 6 0.000000190 -0.000000208 0.000000090 15 6 0.000000730 0.000000165 0.000000240 16 6 0.000000145 0.000000906 -0.000000289 17 6 0.000000443 0.000001636 -0.000000336 18 6 0.000001386 0.000001150 0.000000196 19 6 0.000001161 0.000000713 0.000000454 20 6 0.000001042 0.000000479 0.000000397 21 6 0.000000169 -0.000000223 0.000000110 22 6 -0.000000379 -0.000000145 -0.000000085 23 6 -0.000001148 0.000000141 -0.000000563 24 6 -0.000000698 -0.000000210 -0.000000370 25 6 -0.000000704 -0.000000285 -0.000000270 26 6 -0.000001038 -0.000000184 -0.000000517 27 6 -0.000001103 -0.000000396 -0.000000469 28 6 -0.000000683 -0.000000482 -0.000000242 29 6 -0.000000286 -0.000000440 -0.000000019 30 6 -0.000000351 -0.000000457 -0.000000004 31 6 -0.000000725 -0.000000455 0.000000145 32 1 0.000000216 0.000000360 -0.000000084 33 1 0.000001259 -0.000000534 0.000000852 34 1 -0.000000088 0.000000818 -0.000000417 35 1 0.000001611 0.000001500 0.000000076 36 1 0.000000386 -0.000000506 0.000000422 37 1 -0.000001541 0.000000172 -0.000000858 38 1 -0.000001488 -0.000000015 -0.000000722 39 1 -0.000001483 -0.000000198 -0.000000635 40 1 0.000000067 -0.000000659 0.000000336 41 1 0.000000044 -0.000000498 0.000000248 42 1 0.000000606 -0.000000815 0.000000652 43 1 -0.000000145 -0.000000964 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000112 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.36D-12 DEPred=-1.78D-12 R= 7.68D-01 Trust test= 7.68D-01 RLast= 7.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.06612692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21430 0.78570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.04041 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 -0.00000 0.00001 0.00001 -0.08938 D76 3.02497 0.00000 -0.00000 0.00001 0.00001 3.02498 D77 1.25000 0.00000 -0.00000 0.00001 0.00001 1.25001 D78 -1.91883 0.00000 -0.00000 0.00001 0.00001 -1.91882 D79 -2.68621 0.00000 -0.00000 0.00001 0.00001 -2.68620 D80 0.42815 0.00000 -0.00000 0.00001 0.00001 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D86 -0.00277 0.00000 0.00000 -0.00000 0.00000 -0.00277 D87 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D88 3.13797 0.00000 0.00000 0.00000 0.00000 3.13798 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.476919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736404 5.274826 7.320918 2 9 0 -1.123062 7.876802 3.772141 3 9 0 3.835508 9.718890 3.966028 4 8 0 3.139514 5.676842 4.877743 5 1 0 3.375750 5.429608 3.957688 6 7 0 5.315245 7.409274 0.968783 7 7 0 4.492606 6.003543 2.517632 8 7 0 4.995970 7.113674 3.109377 9 7 0 2.017751 7.547257 8.472104 10 7 0 -0.450979 9.375556 15.436295 11 6 0 4.704410 6.230978 1.235742 12 6 0 5.476658 7.937744 2.169071 13 6 0 4.934627 7.259119 4.554443 14 6 0 3.531358 6.986393 5.059807 15 6 0 2.381324 8.044124 4.921557 16 6 0 1.045420 7.519570 4.568119 17 6 0 0.091971 8.346694 4.105599 18 6 0 0.284464 9.777072 4.191892 19 6 0 1.559829 10.217622 4.181944 20 6 0 2.589999 9.395359 4.385763 21 6 0 3.041209 7.614134 6.291961 22 6 0 2.292262 6.927063 7.364079 23 6 0 1.092803 5.481142 8.897047 24 6 0 1.334500 6.743298 9.357975 25 6 0 0.942934 7.293600 10.668788 26 6 0 0.244967 6.523188 11.605687 27 6 0 -0.115654 7.053185 12.831487 28 6 0 0.219778 8.374867 13.142171 29 6 0 0.916689 9.154820 12.215382 30 6 0 1.272176 8.614029 10.991707 31 6 0 -0.151441 8.928564 14.411414 32 1 0 4.408203 5.522842 0.475158 33 1 0 5.924555 8.892985 2.399434 34 1 0 0.838231 6.466235 4.697967 35 1 0 -0.579179 10.397472 4.425266 36 1 0 3.648588 8.419264 6.691399 37 1 0 0.584111 4.666012 9.389179 38 1 0 -0.022998 5.497323 11.381913 39 1 0 -0.656149 6.448251 13.550063 40 1 0 1.176487 10.179088 12.456439 41 1 0 1.811958 9.211809 10.268428 42 1 0 5.280242 8.255154 4.811194 43 1 0 5.595959 6.520726 5.014215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124695 4.313861 0.981546 0.000000 6 N 7.596946 7.037698 4.062933 4.797405 4.076061 7 N 5.585627 6.051331 4.041464 2.740020 1.910635 8 N 5.634111 6.201949 2.977864 2.939053 2.486126 9 N 2.562875 5.662416 5.322120 4.204312 5.168033 10 N 9.352004 11.779239 12.249853 11.749687 12.726853 11 C 6.837591 6.565172 4.513866 4.002516 3.133133 12 C 6.900881 6.791895 3.015777 4.232118 3.728768 13 C 4.671127 6.139146 2.757675 2.414654 2.476555 14 C 3.356180 4.910655 2.958953 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958652 16 C 3.618595 2.337415 3.603348 2.806553 3.189201 17 C 4.741182 1.344730 3.989545 4.124540 4.394824 18 C 5.671785 2.401738 3.558695 5.043172 5.339601 19 C 5.857949 3.584032 2.339673 4.857800 5.125714 20 C 5.130551 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874386 3.235873 2.400579 3.214484 22 C 1.743768 5.046628 4.660757 2.909081 3.875541 23 C 1.714927 6.075681 7.056621 4.514658 5.441670 24 C 2.543135 6.206930 6.646976 4.946502 5.920776 25 C 3.989144 7.223033 7.692595 6.401177 7.377799 26 C 4.705533 8.066488 9.026012 7.372919 8.336043 27 C 6.079395 9.152320 10.065488 8.703590 9.673170 28 C 6.767377 9.478858 9.953969 9.170876 10.148371 29 C 6.299370 8.779649 8.768667 8.418920 9.386889 30 C 4.984022 7.642172 7.559865 7.035238 8.002686 31 C 8.196883 10.735194 11.208322 10.596932 11.574289 32 H 7.352853 6.856100 5.488258 4.584326 3.633547 33 H 7.406260 7.251610 2.738695 4.923621 4.573789 34 H 3.017622 2.587184 4.483210 2.439542 2.839298 35 H 6.323624 2.660106 4.490082 6.026422 6.367085 36 H 3.733662 5.620051 3.025164 3.327068 4.060254 37 H 2.444614 6.691392 8.094056 5.282511 6.154464 38 H 4.431330 8.048645 9.365098 7.234496 8.165488 39 H 6.775212 9.892752 11.078169 9.497962 10.455024 40 H 7.123122 9.273914 8.908943 9.031076 9.981137 41 H 4.918674 7.252471 6.638685 6.581633 7.521698 42 H 5.266864 6.498083 2.223530 3.351841 3.512730 43 H 4.665759 6.966127 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149523 0.000000 10 N 15.697915 14.237322 13.665221 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602172 13 C 3.608930 2.433198 1.453661 4.892777 12.324722 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963402 3.794778 3.314530 3.603533 10.970614 16 C 5.585588 4.287881 4.230783 4.023344 11.126596 17 C 6.164492 5.232359 5.153834 4.838812 11.390260 18 C 6.426792 5.895008 5.519403 5.128018 11.275579 19 C 5.684574 5.397182 4.753100 5.074053 11.463544 20 C 4.800756 4.314423 3.553019 4.521187 11.461335 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251794 1.377661 6.860226 25 C 10.640516 8.983638 8.579287 2.458656 5.385783 26 C 11.816793 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345193 10.984160 4.878498 3.505835 28 C 13.232065 11.694488 11.183003 5.072195 2.591197 29 C 12.201648 10.805742 10.184602 4.220037 3.506212 30 C 10.874596 9.433755 8.845836 2.835891 4.827375 31 C 14.590999 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149283 3.226969 2.128905 7.345164 14.520333 34 H 5.902525 4.280467 4.497732 4.099267 11.199906 35 H 7.457939 6.976294 6.602816 5.589693 11.059091 36 H 6.045343 4.895754 4.043623 2.567282 9.705367 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810071 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488421 40 H 12.520681 11.278816 10.552382 4.848626 3.489104 41 H 10.099781 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124148 43 H 4.151366 2.778092 2.083262 5.080782 12.382862 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696360 1.568593 0.000000 16 C 5.114041 5.056300 3.897942 2.589579 1.478078 17 C 5.829831 5.736918 4.983532 3.819726 2.449178 18 C 6.391364 5.868033 5.300523 4.368464 2.816441 19 C 5.870420 4.958937 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616973 2.687316 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382393 6.025023 4.833169 4.740231 25 C 10.210790 9.654779 7.302055 6.185061 5.971843 26 C 11.291934 10.882154 8.500267 7.339173 7.180171 27 C 12.584528 12.072428 9.698309 8.585113 8.353673 28 C 12.902373 12.175171 9.860211 8.844152 8.506477 29 C 11.976985 11.099682 8.855929 7.920910 7.521880 30 C 10.613106 9.796628 7.529123 6.552902 6.196912 31 C 14.298762 13.510447 11.216729 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195161 5.484128 4.174892 2.766663 2.218302 35 H 7.446413 6.914755 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208852 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003560 8.619531 7.404039 7.348684 39 H 13.432249 13.013720 10.622404 9.482050 9.285697 40 H 12.407170 11.372996 9.224499 8.393383 7.923645 41 H 9.941884 8.980694 6.798065 5.919336 5.502426 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663987 2.647630 22 C 3.118184 4.180230 4.713445 4.635754 3.879626 23 C 4.785086 5.671951 6.422375 6.699593 6.157465 24 C 4.860955 5.630472 6.082333 6.238028 5.773439 25 C 6.105713 6.701388 6.967883 7.142101 6.826904 26 C 7.152682 7.720098 8.096522 8.395812 8.116393 27 C 8.357563 8.823684 9.067649 9.361383 9.172600 28 C 8.656072 9.037519 9.059682 9.245385 9.128747 29 C 7.821204 8.191569 8.072378 8.128917 8.010041 30 C 6.520102 6.991626 6.968911 7.001936 6.781270 31 C 10.015398 10.325098 10.263947 10.451419 10.404185 32 H 5.661057 6.307464 6.994127 6.625290 5.796127 33 H 5.513204 6.101513 5.983739 4.897227 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477678 4.397857 4.405508 3.727514 2.718332 37 H 5.621229 6.458006 7.295513 7.673832 7.171087 38 H 7.187405 7.815170 8.373003 8.753634 8.424283 39 H 9.204259 9.662385 9.977032 10.338297 10.159101 40 H 8.325611 8.618026 8.322262 8.283459 8.230921 41 H 5.995397 6.456566 6.291029 6.174182 5.936732 42 H 4.305100 5.236831 5.259045 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010081 6.458026 8.786665 8.608778 9.785540 34 H 2.951542 3.071599 4.320589 4.694542 6.028781 35 H 4.933429 5.378246 6.852930 6.430146 7.136695 36 H 1.084755 2.125742 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148381 6.474873 6.207077 7.351750 43 H 3.058582 4.074479 6.036186 6.089156 7.363570 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642953 12.775554 11.401223 33 H 11.073787 12.194127 12.174536 11.022709 9.774947 34 H 6.933383 8.210271 8.679282 7.984120 6.664269 35 H 8.200472 9.058899 8.984079 8.029178 7.051689 36 H 6.271361 7.330510 7.305557 6.206343 4.917104 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740920 9.748220 8.641295 7.375101 43 H 8.490031 9.696173 9.919920 8.982807 7.668600 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069437 5.609528 6.086301 0.000000 35 H 10.102663 8.014946 6.976104 4.187844 0.000000 36 H 8.619643 6.899850 4.881127 3.960581 5.188706 37 H 6.628214 9.737434 9.759313 5.031188 7.670939 38 H 4.579060 11.772574 11.295523 6.808498 8.527352 39 H 2.673688 14.051946 13.176454 8.977366 9.943048 40 H 2.673785 13.254271 11.195605 8.607763 8.223733 41 H 4.593418 10.782259 8.884604 6.286204 6.423852 42 H 11.050832 5.198768 2.576540 4.790043 6.250702 43 H 11.275533 4.796830 3.545796 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334083 4.693355 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098350 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882811 10.717904 8.887750 43 H 3.195254 6.906439 8.553807 10.580870 9.396917 41 42 43 41 H 0.000000 42 H 6.536481 0.000000 43 H 7.011943 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203066 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817783838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000008 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2256 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1998 1914. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001019 0.000000114 -0.000000533 2 9 0.000000728 0.000001917 -0.000000465 3 9 0.000001347 -0.000000065 0.000000692 4 8 -0.000000440 0.000000046 -0.000000189 5 1 -0.000000364 0.000000093 -0.000000243 6 7 0.000000922 -0.000000144 0.000000456 7 7 0.000000112 0.000000005 0.000000048 8 7 0.000000383 -0.000000414 0.000000399 9 7 -0.000000226 -0.000000249 -0.000000006 10 7 -0.000000610 -0.000000700 -0.000000109 11 6 0.000000384 0.000000081 0.000000142 12 6 0.000000881 -0.000000366 0.000000634 13 6 0.000000213 -0.000000626 0.000000360 14 6 0.000000110 -0.000000219 0.000000143 15 6 0.000000548 0.000000293 0.000000199 16 6 0.000000276 0.000000908 -0.000000200 17 6 0.000000640 0.000001478 -0.000000241 18 6 0.000001314 0.000001189 0.000000090 19 6 0.000001344 0.000000761 0.000000389 20 6 0.000001158 0.000000350 0.000000468 21 6 0.000000142 -0.000000221 0.000000105 22 6 -0.000000358 -0.000000144 -0.000000131 23 6 -0.000001162 0.000000057 -0.000000577 24 6 -0.000000745 -0.000000190 -0.000000311 25 6 -0.000000743 -0.000000252 -0.000000267 26 6 -0.000001206 -0.000000145 -0.000000521 27 6 -0.000001159 -0.000000239 -0.000000483 28 6 -0.000000686 -0.000000471 -0.000000150 29 6 -0.000000224 -0.000000562 0.000000122 30 6 -0.000000252 -0.000000433 0.000000068 31 6 -0.000000720 -0.000000477 -0.000000081 32 1 0.000000239 0.000000358 -0.000000051 33 1 0.000001254 -0.000000575 0.000000865 34 1 -0.000000089 0.000000893 -0.000000417 35 1 0.000001544 0.000001548 0.000000070 36 1 0.000000361 -0.000000532 0.000000404 37 1 -0.000001546 0.000000144 -0.000000825 38 1 -0.000001562 -0.000000011 -0.000000772 39 1 -0.000001519 -0.000000186 -0.000000676 40 1 0.000000143 -0.000000697 0.000000353 41 1 0.000000099 -0.000000513 0.000000257 42 1 0.000000606 -0.000000821 0.000000641 43 1 -0.000000119 -0.000000982 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000653 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 0.000000055 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.27D-12 DEPred=-1.48D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.63970652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88123 0.11877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 -0.00000 0.00000 0.00000 -0.81329 D6 1.73280 -0.00000 -0.00000 0.00000 0.00000 1.73280 D7 2.95374 0.00000 -0.00000 0.00000 0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 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0.00000 0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00001 -0.00001 -0.03782 D40 -2.56360 0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00001 -0.00001 2.44999 D42 -0.07579 0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00001 0.00001 -2.85102 D48 0.30502 -0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25557 0.00000 0.00000 0.00001 0.00001 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 0.00000 0.00001 0.00001 -0.80303 D53 0.02729 -0.00000 -0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 -0.00000 -0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00004 -0.00004 -0.08941 D76 3.02498 -0.00000 -0.00000 -0.00004 -0.00004 3.02494 D77 1.25001 -0.00000 -0.00000 -0.00003 -0.00003 1.24998 D78 -1.91882 -0.00000 -0.00000 -0.00003 -0.00003 -1.91885 D79 -2.68620 -0.00000 -0.00000 -0.00003 -0.00003 -2.68623 D80 0.42815 -0.00000 -0.00000 -0.00003 -0.00003 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 -0.00000 0.00001 0.00001 3.13884 D86 -0.00277 -0.00000 -0.00000 0.00000 0.00000 -0.00277 D87 -0.00360 -0.00000 -0.00000 0.00000 0.00000 -0.00360 D88 3.13798 -0.00000 -0.00000 -0.00000 -0.00000 3.13798 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.855015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736334 5.274854 7.320897 2 9 0 -1.123056 7.876768 3.772045 3 9 0 3.835496 9.718900 3.966035 4 8 0 3.139507 5.676850 4.877752 5 1 0 3.375759 5.429610 3.957702 6 7 0 5.315285 7.409268 0.968812 7 7 0 4.492636 6.003540 2.517659 8 7 0 4.995982 7.113680 3.109404 9 7 0 2.017724 7.547269 8.472103 10 7 0 -0.450875 9.375519 15.436353 11 6 0 4.704457 6.230968 1.235770 12 6 0 5.476675 7.937748 2.169099 13 6 0 4.934616 7.259133 4.554467 14 6 0 3.531341 6.986405 5.059813 15 6 0 2.381303 8.044128 4.921540 16 6 0 1.045410 7.519561 4.568078 17 6 0 0.091965 8.346674 4.105527 18 6 0 0.284445 9.777053 4.191811 19 6 0 1.559807 10.217614 4.181889 20 6 0 2.589978 9.395361 4.385741 21 6 0 3.041171 7.614151 6.291955 22 6 0 2.292219 6.927081 7.364070 23 6 0 1.092745 5.481165 8.897032 24 6 0 1.334467 6.743311 9.357971 25 6 0 0.942925 7.293605 10.668794 26 6 0 0.244960 6.523193 11.605694 27 6 0 -0.115634 7.053179 12.831506 28 6 0 0.219825 8.374852 13.142202 29 6 0 0.916734 9.154806 12.215412 30 6 0 1.272193 8.614025 10.991725 31 6 0 -0.151363 8.928538 14.411460 32 1 0 4.408267 5.522825 0.475186 33 1 0 5.924561 8.892995 2.399461 34 1 0 0.838225 6.466226 4.697930 35 1 0 -0.579209 10.397449 4.425157 36 1 0 3.648539 8.419287 6.691396 37 1 0 0.584045 4.666038 9.389160 38 1 0 -0.023026 5.497335 11.381911 39 1 0 -0.656127 6.448245 13.550084 40 1 0 1.176552 10.179066 12.456479 41 1 0 1.811974 9.211805 10.268446 42 1 0 5.280223 8.255172 4.811218 43 1 0 5.595945 6.520746 5.014254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247896 0.000000 3 F 5.950725 5.293233 0.000000 4 O 2.845954 4.922567 4.201642 0.000000 5 H 3.744695 5.124683 4.313866 0.981546 0.000000 6 N 7.596947 7.037678 4.062945 4.797405 4.076061 7 N 5.585631 6.051319 4.041476 2.740022 1.910637 8 N 5.634116 6.201937 2.977871 2.939054 2.486127 9 N 2.562875 5.662474 5.322117 4.204310 5.168032 10 N 9.352003 11.779396 12.249860 11.749683 12.726851 11 C 6.837593 6.565154 4.513880 4.002518 3.133134 12 C 6.900883 6.791878 3.015784 4.232117 3.728768 13 C 4.671135 6.139140 2.757675 2.414653 2.476554 14 C 3.356182 4.910652 2.958951 1.378990 1.913756 15 C 3.720454 3.691866 2.415063 2.486121 2.958653 16 C 3.618577 2.337415 3.603350 2.806550 3.189197 17 C 4.741163 1.344730 3.989547 4.124536 4.394816 18 C 5.671769 2.401738 3.558696 5.043169 5.339596 19 C 5.857936 3.584032 2.339673 4.857800 5.125712 20 C 5.130539 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874392 3.235865 2.400578 3.214483 22 C 1.743768 5.046647 4.660751 2.909081 3.875541 23 C 1.714927 6.075703 7.056615 4.514658 5.441671 24 C 2.543135 6.206989 6.646972 4.946501 5.920775 25 C 3.989144 7.223123 7.692594 6.401175 7.377798 26 C 4.705533 8.066579 9.026011 7.372917 8.336042 27 C 6.079395 9.152433 10.065489 8.703588 9.673169 28 C 6.767377 9.478991 9.953973 9.170872 10.148370 29 C 6.299369 8.779782 8.768671 8.418916 9.386887 30 C 4.984021 7.642286 7.559866 7.035234 8.002684 31 C 8.196883 10.735341 11.208328 10.596928 11.574287 32 H 7.352854 6.856082 5.488273 4.584328 3.633549 33 H 7.406262 7.251593 2.738698 4.923620 4.573788 34 H 3.017602 2.587182 4.483213 2.439539 2.839294 35 H 6.323609 2.660105 4.490082 6.026420 6.367080 36 H 3.733666 5.620058 3.025150 3.327068 4.060253 37 H 2.444614 6.691409 8.094049 5.282512 6.154465 38 H 4.431330 8.048716 9.365096 7.234495 8.165488 39 H 6.775211 9.892863 11.078170 9.497959 10.455023 40 H 7.123121 9.274059 8.908949 9.031071 9.981134 41 H 4.918674 7.252582 6.638687 6.581628 7.521696 42 H 5.266871 6.498080 2.223527 3.351841 3.512730 43 H 4.665774 6.966121 3.798175 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149517 0.000000 10 N 15.697914 14.237317 13.665206 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200325 14.602160 13 C 3.608930 2.433198 1.453661 4.892765 12.324692 14 C 4.483030 2.890096 2.442431 3.774829 11.368311 15 C 4.963402 3.794782 3.314531 3.603548 10.970649 16 C 5.585581 4.287879 4.230779 4.023379 11.126673 17 C 6.164477 5.232351 5.153825 4.838862 11.390383 18 C 6.426778 5.895002 5.519396 5.128070 11.275711 19 C 5.684566 5.397182 4.753097 5.074088 11.463635 20 C 4.800757 4.314428 3.553021 4.521203 11.461379 21 C 5.792187 4.352715 3.768341 2.409349 9.945693 22 C 7.090188 5.402079 5.044535 1.299122 8.870241 23 C 9.187170 7.247657 7.169170 2.303245 7.766046 24 C 9.309586 7.570413 7.251790 1.377661 6.860226 25 C 10.640516 8.983636 8.579279 2.458656 5.385783 26 C 11.816793 10.045157 9.752325 3.743103 4.826375 27 C 13.051636 11.345190 10.984150 4.878497 3.505834 28 C 13.232063 11.694484 11.182990 5.072195 2.591197 29 C 12.201646 10.805738 10.184589 4.220037 3.506213 30 C 10.874595 9.433752 8.845825 2.835891 4.827376 31 C 14.590998 13.099040 12.550910 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195401 33 H 2.149284 3.226969 2.128905 7.345157 14.520315 34 H 5.902519 4.280465 4.497728 4.099299 11.199977 35 H 7.457922 6.976288 6.602809 5.589755 11.059261 36 H 6.045341 4.895754 4.043622 2.567274 9.705352 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856884 9.961044 9.810066 4.102910 5.626888 39 H 13.959575 12.182854 11.891045 5.843220 3.488420 40 H 12.520678 11.278811 10.552367 4.848626 3.489105 41 H 10.099779 8.806453 8.111222 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954504 12.124115 43 H 4.151366 2.778089 2.083262 5.080762 12.382807 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719056 4.143499 2.696362 1.568594 0.000000 16 C 5.114037 5.056293 3.897940 2.589578 1.478078 17 C 5.829819 5.736905 4.983529 3.819725 2.449179 18 C 6.391353 5.868020 5.300521 4.368464 2.816442 19 C 5.870416 4.958929 4.503417 3.885668 2.438438 20 C 4.940316 3.920607 3.176361 2.672753 1.468488 21 C 5.499520 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176563 3.871226 2.616972 2.687319 23 C 8.503035 8.397543 6.064570 4.789232 4.902418 24 C 8.808489 8.382389 6.025014 4.833168 4.740243 25 C 10.210792 9.654773 7.302039 6.185058 5.971863 26 C 11.291937 10.882148 8.500252 7.339171 7.180190 27 C 12.584531 12.072420 9.698290 8.585110 8.353697 28 C 12.902375 12.175161 9.860186 8.844147 8.506507 29 C 11.976987 11.099671 8.855903 7.920905 7.521911 30 C 10.613107 9.796619 7.529101 6.552898 6.196939 31 C 14.298765 13.510436 11.216702 10.236576 9.861803 32 H 1.080594 3.137306 4.464565 4.891816 5.498692 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195157 5.484122 4.174890 2.766663 2.218303 35 H 7.446400 6.914742 6.345708 5.379092 3.814334 36 H 5.972232 4.901544 2.750711 2.174615 2.208851 37 H 9.268472 9.315106 7.001847 5.728342 5.882283 38 H 11.217464 11.003556 8.619520 7.404038 7.348697 39 H 13.432252 13.013712 10.622385 9.482047 9.285720 40 H 12.407171 11.372984 9.224470 8.393378 7.923679 41 H 9.941885 8.980684 6.798042 5.919332 5.502455 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893027 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638894 3.743644 4.085130 3.663992 2.647629 22 C 3.118194 4.180246 4.713462 4.635764 3.879628 23 C 4.785095 5.671968 6.422391 6.699602 6.157466 24 C 4.860986 5.630519 6.082380 6.238059 5.773452 25 C 6.105759 6.701460 6.967958 7.142150 6.826927 26 C 7.152727 7.720168 8.096594 8.395859 8.116415 27 C 8.357618 8.823771 9.067739 9.361444 9.172628 28 C 8.656138 9.037624 9.059793 9.245460 9.128783 29 C 7.821272 8.191676 8.072494 8.128997 8.010079 30 C 6.520162 6.991719 6.969011 7.002005 6.781303 31 C 10.015470 10.325213 10.264071 10.451504 10.404226 32 H 5.661054 6.307453 6.994116 6.625287 5.796133 33 H 5.513196 6.101499 5.983726 4.897218 3.913709 34 H 1.081343 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477682 4.397864 4.405517 3.727520 2.718330 37 H 5.621235 6.458018 7.295524 7.673837 7.171086 38 H 7.187438 7.815223 8.373056 8.753668 8.424298 39 H 9.204313 9.662470 9.977120 10.338355 10.159128 40 H 8.325685 8.618143 8.322392 8.283550 8.230965 41 H 5.995457 6.456660 6.291133 6.174254 5.936767 42 H 4.305100 5.236830 5.259048 4.253085 2.952707 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342092 9.051072 9.478486 10.911182 33 H 5.010078 6.458023 8.786663 8.608771 9.785530 34 H 2.951545 3.071610 4.320599 4.694572 6.028825 35 H 4.933440 5.378268 6.852952 6.430205 7.136789 36 H 1.084755 2.125741 4.475431 3.908254 4.940365 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207066 7.351732 43 H 3.058583 4.074475 6.036183 6.089138 7.363541 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642962 12.775562 11.401231 33 H 11.073777 12.194115 12.174521 11.022693 9.774934 34 H 6.933427 8.210324 8.679343 7.984182 6.664324 35 H 8.200563 9.059015 8.984222 8.029327 7.051816 36 H 6.271352 7.330499 7.305543 6.206328 4.917090 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740898 9.748192 8.641266 7.375076 43 H 8.490002 9.696136 9.919875 8.982759 7.668560 31 32 33 34 35 31 C 0.000000 32 H 15.053532 0.000000 33 H 13.461286 4.166536 0.000000 34 H 10.069504 5.609526 6.086294 0.000000 35 H 10.102822 8.014933 6.976090 4.187844 0.000000 36 H 8.619628 6.899851 4.881124 3.960583 5.188720 37 H 6.628215 9.737437 9.759311 5.031194 7.670956 38 H 4.579060 11.772580 11.295516 6.808531 8.527420 39 H 2.673688 14.051955 13.176442 8.977418 9.943160 40 H 2.673786 13.254280 11.195587 8.607829 8.223900 41 H 4.593419 10.782266 8.884589 6.286258 6.423982 42 H 11.050801 5.198769 2.576540 4.790043 6.250707 43 H 11.275482 4.796828 3.545799 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334073 4.693355 2.450718 0.000000 40 H 6.514885 6.336639 4.950989 4.298106 0.000000 41 H 4.098335 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882799 10.717883 8.887716 43 H 3.195255 6.906438 8.553786 10.580835 9.396864 41 42 43 41 H 0.000000 42 H 6.536454 0.000000 43 H 7.011902 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203046 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4802927224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000039 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3324 2704. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 0.000000038 -0.000000508 2 9 0.000000565 0.000001921 -0.000000472 3 9 0.000001291 -0.000000110 0.000000704 4 8 -0.000000376 -0.000000036 -0.000000265 5 1 -0.000000382 0.000000078 -0.000000219 6 7 0.000000880 -0.000000022 0.000000487 7 7 0.000000023 -0.000000103 0.000000171 8 7 0.000000386 -0.000000398 0.000000306 9 7 -0.000000305 -0.000000204 -0.000000034 10 7 -0.000000810 -0.000000408 0.000000307 11 6 0.000000451 0.000000197 0.000000164 12 6 0.000000931 -0.000000413 0.000000511 13 6 0.000000357 -0.000000641 0.000000387 14 6 -0.000000026 -0.000000169 0.000000076 15 6 0.000000532 0.000000403 0.000000030 16 6 0.000000403 0.000000871 -0.000000168 17 6 0.000000828 0.000001217 -0.000000159 18 6 0.000001335 0.000001396 0.000000143 19 6 0.000001630 0.000000705 0.000000480 20 6 0.000000986 0.000000259 0.000000308 21 6 0.000000031 -0.000000201 0.000000196 22 6 -0.000000278 -0.000000156 -0.000000071 23 6 -0.000001135 -0.000000012 -0.000000588 24 6 -0.000000712 -0.000000134 -0.000000293 25 6 -0.000000696 -0.000000260 -0.000000258 26 6 -0.000001195 -0.000000193 -0.000000486 27 6 -0.000001189 -0.000000255 -0.000000440 28 6 -0.000000699 -0.000000384 -0.000000145 29 6 -0.000000258 -0.000000550 0.000000125 30 6 -0.000000236 -0.000000397 0.000000070 31 6 -0.000000550 -0.000000839 -0.000000575 32 1 0.000000201 0.000000376 -0.000000013 33 1 0.000001222 -0.000000633 0.000000860 34 1 -0.000000074 0.000001040 -0.000000440 35 1 0.000001461 0.000001576 0.000000125 36 1 0.000000333 -0.000000557 0.000000399 37 1 -0.000001564 0.000000154 -0.000000837 38 1 -0.000001532 0.000000017 -0.000000749 39 1 -0.000001525 -0.000000174 -0.000000694 40 1 0.000000112 -0.000000696 0.000000330 41 1 0.000000090 -0.000000530 0.000000266 42 1 0.000000585 -0.000000813 0.000000619 43 1 -0.000000133 -0.000000957 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000057 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= -4.55D-12 DEPred=-2.86D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.66464296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84138 0.15862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00001 0.00001 3.04040 D55 -2.52423 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08270 0.00000 0.00000 0.00001 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00001 0.00002 0.00002 -0.08939 D76 3.02494 0.00000 0.00001 0.00002 0.00002 3.02497 D77 1.24998 0.00000 0.00001 0.00002 0.00002 1.25000 D78 -1.91885 0.00000 0.00001 0.00002 0.00002 -1.91883 D79 -2.68623 0.00000 0.00000 0.00002 0.00002 -2.68621 D80 0.42812 0.00000 0.00001 0.00002 0.00002 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00000 -0.00001 -0.00001 3.13883 D86 -0.00277 -0.00000 -0.00000 -0.00001 -0.00001 -0.00278 D87 -0.00360 0.00000 -0.00000 -0.00001 -0.00001 -0.00361 D88 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.290012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736383 5.274835 7.320912 2 9 0 -1.123060 7.876785 3.772107 3 9 0 3.835501 9.718894 3.966029 4 8 0 3.139514 5.676845 4.877747 5 1 0 3.375756 5.429609 3.957694 6 7 0 5.315258 7.409273 0.968792 7 7 0 4.492616 6.003543 2.517642 8 7 0 4.995974 7.113678 3.109386 9 7 0 2.017741 7.547262 8.472104 10 7 0 -0.450943 9.375543 15.436316 11 6 0 4.704426 6.230975 1.235752 12 6 0 5.476663 7.937747 2.169080 13 6 0 4.934623 7.259126 4.554451 14 6 0 3.531353 6.986398 5.059809 15 6 0 2.381316 8.044125 4.921551 16 6 0 1.045416 7.519564 4.568105 17 6 0 0.091968 8.346684 4.105573 18 6 0 0.284455 9.777062 4.191862 19 6 0 1.559819 10.217617 4.181923 20 6 0 2.589989 9.395359 4.385754 21 6 0 3.041195 7.614141 6.291959 22 6 0 2.292248 6.927070 7.364076 23 6 0 1.092786 5.481149 8.897043 24 6 0 1.334490 6.743302 9.357974 25 6 0 0.942932 7.293601 10.668791 26 6 0 0.244956 6.523193 11.605686 27 6 0 -0.115656 7.053186 12.831490 28 6 0 0.219795 8.374862 13.142182 29 6 0 0.916714 9.154812 12.215397 30 6 0 1.272192 8.614025 10.991718 31 6 0 -0.151414 8.928555 14.411430 32 1 0 4.408224 5.522836 0.475169 33 1 0 5.924556 8.892990 2.399442 34 1 0 0.838229 6.466230 4.697955 35 1 0 -0.579192 10.397460 4.425226 36 1 0 3.648569 8.419275 6.691397 37 1 0 0.584094 4.666020 9.389175 38 1 0 -0.023024 5.497334 11.381905 39 1 0 -0.656158 6.448255 13.550063 40 1 0 1.176525 10.179074 12.456461 41 1 0 1.811980 9.211802 10.268442 42 1 0 5.280234 8.255164 4.811202 43 1 0 5.595955 6.520737 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062937 4.797405 4.076061 7 N 5.585627 6.051325 4.041467 2.740020 1.910635 8 N 5.634112 6.201944 2.977866 2.939053 2.486126 9 N 2.562875 5.662437 5.322119 4.204312 5.168032 10 N 9.352004 11.779295 12.249856 11.749686 12.726852 11 C 6.837591 6.565164 4.513870 4.002516 3.133133 12 C 6.900881 6.791889 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603349 2.806553 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058246 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056619 4.514658 5.441670 24 C 2.543135 6.206952 6.646975 4.946501 5.920775 25 C 3.989144 7.223066 7.692595 6.401176 7.377799 26 C 4.705533 8.066513 9.026011 7.372919 8.336043 27 C 6.079395 9.152355 10.065488 8.703589 9.673170 28 C 6.767377 9.478905 9.953971 9.170874 10.148370 29 C 6.299369 8.779703 8.768671 8.418919 9.386889 30 C 4.984022 7.642220 7.559868 7.035236 8.002685 31 C 8.196883 10.735247 11.208325 10.596930 11.574288 32 H 7.352852 6.856091 5.488261 4.584325 3.633547 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017616 2.587183 4.483211 2.439542 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691401 8.094054 5.282511 6.154464 38 H 4.431330 8.048658 9.365095 7.234496 8.165488 39 H 6.775212 9.892782 11.078168 9.497961 10.455023 40 H 7.123122 9.273976 8.908948 9.031074 9.981136 41 H 4.918674 7.252524 6.638690 6.581630 7.521697 42 H 5.266866 6.498082 2.223528 3.351841 3.512730 43 H 4.665764 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697914 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483030 2.890094 2.442430 3.774830 11.368314 15 C 4.963401 3.794778 3.314530 3.603539 10.970626 16 C 5.585585 4.287878 4.230781 4.023357 11.126624 17 C 6.164486 5.232354 5.153830 4.838830 11.390304 18 C 6.426786 5.895004 5.519400 5.128037 11.275627 19 C 5.684570 5.397180 4.753098 5.074066 11.463577 20 C 4.800756 4.314423 3.553019 4.521194 11.461352 21 C 5.792187 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309586 7.570412 7.251792 1.377661 6.860226 25 C 10.640516 8.983636 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345191 10.984158 4.878498 3.505835 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805740 10.184597 4.220037 3.506212 30 C 10.874596 9.433753 8.845832 2.835891 4.827376 31 C 14.590998 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195393 33 H 2.149283 3.226969 2.128905 7.345162 14.520328 34 H 5.902522 4.280465 4.497731 4.099278 11.199931 35 H 7.457932 6.976290 6.602813 5.589716 11.059153 36 H 6.045342 4.895754 4.043623 2.567279 9.705362 37 H 10.040527 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810070 4.102910 5.626888 39 H 13.959575 12.182855 11.891052 5.843220 3.488421 40 H 12.520680 11.278813 10.552376 4.848626 3.489105 41 H 10.099780 8.806454 8.111228 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080775 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568593 0.000000 16 C 5.114038 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870417 4.958934 4.503416 3.885667 2.438437 20 C 4.940311 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687318 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808486 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971851 26 C 11.291934 10.882153 8.500264 7.339173 7.180176 27 C 12.584528 12.072426 9.698304 8.585112 8.353680 28 C 12.902373 12.175168 9.860202 8.844150 8.506488 29 C 11.976985 11.099679 8.855919 7.920908 7.521893 30 C 10.613106 9.796625 7.529113 6.552901 6.196924 31 C 14.298762 13.510444 11.216720 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446406 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003559 8.619530 7.404039 7.348685 39 H 13.432249 13.013718 10.622400 9.482049 9.285703 40 H 12.407170 11.372992 9.224486 8.393381 7.923661 41 H 9.941884 8.980690 6.798054 5.919334 5.502442 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785090 5.671959 6.422383 6.699597 6.157466 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105730 6.701414 6.967910 7.142119 6.826913 26 C 7.152695 7.720118 8.096543 8.395825 8.116399 27 C 8.357579 8.823711 9.067677 9.361402 9.172609 28 C 8.656095 9.037557 9.059723 9.245412 9.128761 29 C 7.821232 8.191613 8.072426 8.128950 8.010058 30 C 6.520128 6.991666 6.968954 7.001967 6.781285 31 C 10.015424 10.325140 10.263992 10.451450 10.404201 32 H 5.661053 6.307457 6.994120 6.625286 5.796127 33 H 5.513202 6.101509 5.983735 4.897225 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621233 6.458013 7.295519 7.673835 7.171087 38 H 7.187409 7.815179 8.373012 8.753639 8.424285 39 H 9.204273 9.662408 9.977056 10.338312 10.159108 40 H 8.325644 8.618077 8.322319 8.283500 8.230942 41 H 5.995427 6.456612 6.291080 6.174218 5.936752 42 H 4.305100 5.236830 5.259046 4.253082 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608776 9.785538 34 H 2.951543 3.071603 4.320593 4.694553 6.028796 35 H 4.933433 5.378254 6.852939 6.430168 7.136729 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207073 7.351744 43 H 3.058583 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247118 13.642954 12.775556 11.401225 33 H 11.073785 12.194124 12.174532 11.022704 9.774943 34 H 6.933395 8.210287 8.679303 7.984145 6.664293 35 H 8.200498 9.058935 8.984131 8.029239 7.051743 36 H 6.271359 7.330507 7.305552 6.206337 4.917098 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740914 9.748211 8.641283 7.375091 43 H 8.490024 9.696163 9.919905 8.982787 7.668582 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069461 5.609525 6.086300 0.000000 35 H 10.102720 8.014938 6.976100 4.187844 0.000000 36 H 8.619637 6.899850 4.881127 3.960581 5.188710 37 H 6.628214 9.737433 9.759313 5.031191 7.670948 38 H 4.579060 11.772574 11.295523 6.808502 8.527364 39 H 2.673688 14.051947 13.176452 8.977379 9.943078 40 H 2.673785 13.254274 11.195599 8.607791 8.223805 41 H 4.593419 10.782261 8.884598 6.286230 6.423914 42 H 11.050821 5.198768 2.576540 4.790044 6.250703 43 H 11.275515 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242911 0.000000 39 H 8.334080 4.693355 2.450718 0.000000 40 H 6.514895 6.336639 4.950988 4.298106 0.000000 41 H 4.098342 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882810 10.717900 8.887736 43 H 3.195255 6.906438 8.553805 10.580862 9.396894 41 42 43 41 H 0.000000 42 H 6.536468 0.000000 43 H 7.011923 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812544358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000033 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2090 368. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000140 -0.000000550 2 9 0.000000555 0.000001857 -0.000000533 3 9 0.000001450 -0.000000030 0.000000654 4 8 -0.000000448 0.000000046 -0.000000191 5 1 -0.000000364 0.000000120 -0.000000212 6 7 0.000000937 -0.000000101 0.000000496 7 7 0.000000085 -0.000000114 -0.000000012 8 7 0.000000427 -0.000000279 0.000000365 9 7 -0.000000171 -0.000000324 -0.000000015 10 7 -0.000000526 -0.000000793 -0.000000335 11 6 0.000000377 0.000000022 0.000000130 12 6 0.000000879 -0.000000330 0.000000619 13 6 0.000000200 -0.000000626 0.000000430 14 6 0.000000065 -0.000000198 0.000000143 15 6 0.000000387 0.000000165 0.000000175 16 6 0.000000359 0.000000916 -0.000000162 17 6 0.000000877 0.000001442 -0.000000153 18 6 0.000001227 0.000001184 0.000000100 19 6 0.000001325 0.000000920 0.000000315 20 6 0.000001164 0.000000245 0.000000592 21 6 0.000000145 -0.000000262 0.000000130 22 6 -0.000000366 -0.000000084 -0.000000160 23 6 -0.000001192 0.000000070 -0.000000592 24 6 -0.000000741 -0.000000119 -0.000000269 25 6 -0.000000761 -0.000000240 -0.000000250 26 6 -0.000001139 -0.000000132 -0.000000602 27 6 -0.000001187 -0.000000434 -0.000000518 28 6 -0.000000642 -0.000000524 -0.000000279 29 6 -0.000000127 -0.000000436 -0.000000029 30 6 -0.000000295 -0.000000519 0.000000001 31 6 -0.000000890 -0.000000260 0.000000458 32 1 0.000000263 0.000000362 -0.000000041 33 1 0.000001223 -0.000000608 0.000000864 34 1 -0.000000076 0.000000967 -0.000000433 35 1 0.000001540 0.000001558 0.000000060 36 1 0.000000381 -0.000000542 0.000000391 37 1 -0.000001565 0.000000128 -0.000000821 38 1 -0.000001556 -0.000000014 -0.000000752 39 1 -0.000001513 -0.000000195 -0.000000635 40 1 0.000000132 -0.000000673 0.000000375 41 1 0.000000077 -0.000000499 0.000000267 42 1 0.000000604 -0.000000817 0.000000635 43 1 -0.000000100 -0.000000988 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000083 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= -4.00D-11 DEPred=-1.29D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.54765604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06334 0.93666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 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1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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0.00001 0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00001 0.00001 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00001 0.00001 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00002 0.00002 0.00000 -0.08939 D76 3.02497 -0.00000 -0.00002 0.00002 0.00000 3.02497 D77 1.25000 -0.00000 -0.00002 0.00002 0.00000 1.25000 D78 -1.91883 -0.00000 -0.00002 0.00002 0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00002 0.00002 0.00000 -2.68621 D80 0.42814 -0.00000 -0.00002 0.00002 0.00000 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13883 0.00000 0.00001 0.00002 0.00004 3.13886 D86 -0.00278 0.00000 0.00001 0.00002 0.00004 -0.00274 D87 -0.00361 0.00000 0.00001 0.00003 0.00004 -0.00358 D88 3.13797 -0.00000 0.00001 0.00003 0.00004 3.13800 D89 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.050293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736375 5.274836 7.320909 2 9 0 -1.123058 7.876806 3.772111 3 9 0 3.835512 9.718891 3.966032 4 8 0 3.139507 5.676843 4.877744 5 1 0 3.375747 5.429608 3.957690 6 7 0 5.315260 7.409269 0.968792 7 7 0 4.492610 6.003540 2.517639 8 7 0 4.995973 7.113672 3.109386 9 7 0 2.017742 7.547259 8.472104 10 7 0 -0.450949 9.375545 15.436312 11 6 0 4.704422 6.230974 1.235750 12 6 0 5.476667 7.937740 2.169081 13 6 0 4.934623 7.259118 4.554451 14 6 0 3.531352 6.986395 5.059809 15 6 0 2.381320 8.044127 4.921552 16 6 0 1.045417 7.519573 4.568106 17 6 0 0.091973 8.346698 4.105577 18 6 0 0.284467 9.777075 4.191869 19 6 0 1.559832 10.217625 4.181930 20 6 0 2.589999 9.395361 4.385758 21 6 0 3.041197 7.614137 6.291960 22 6 0 2.292247 6.927068 7.364075 23 6 0 1.092778 5.481150 8.897040 24 6 0 1.334488 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244988 6.523180 11.605700 27 6 0 -0.115625 7.053173 12.831504 28 6 0 0.219791 8.374862 13.142180 29 6 0 0.916678 9.154823 12.215380 30 6 0 1.272157 8.614035 10.991702 31 6 0 -0.151419 8.928555 14.411428 32 1 0 4.408218 5.522837 0.475165 33 1 0 5.924564 8.892981 2.399445 34 1 0 0.838226 6.466239 4.697954 35 1 0 -0.579178 10.397477 4.425235 36 1 0 3.648575 8.419267 6.691399 37 1 0 0.584080 4.666022 9.389169 38 1 0 -0.022962 5.497310 11.381933 39 1 0 -0.656101 6.448232 13.550089 40 1 0 1.176464 10.179095 12.456432 41 1 0 1.811921 9.211821 10.268415 42 1 0 5.280238 8.255153 4.811203 43 1 0 5.595952 6.520725 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744694 5.124691 4.313861 0.981546 0.000000 6 N 7.596947 7.037693 4.062937 4.797406 4.076061 7 N 5.585628 6.051326 4.041466 2.740020 1.910635 8 N 5.634113 6.201945 2.977864 2.939053 2.486127 9 N 2.562875 5.662434 5.322120 4.204312 5.168032 10 N 9.352004 11.779284 12.249855 11.749686 12.726853 11 C 6.837592 6.565166 4.513869 4.002517 3.133133 12 C 6.900882 6.791891 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806553 3.189200 17 C 4.741176 1.344730 3.989546 4.124540 4.394822 18 C 5.671780 2.401738 3.558695 5.043172 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058246 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056619 4.514658 5.441671 24 C 2.543135 6.206949 6.646976 4.946502 5.920775 25 C 3.989144 7.223062 7.692596 6.401177 7.377799 26 C 4.705533 8.066534 9.026016 7.372918 8.336043 27 C 6.079395 9.152370 10.065492 8.703589 9.673169 28 C 6.767377 9.478897 9.953971 9.170875 10.148371 29 C 6.299370 8.779672 8.768666 8.418920 9.386889 30 C 4.984022 7.642189 7.559863 7.035238 8.002686 31 C 8.196883 10.735237 11.208324 10.596931 11.574289 32 H 7.352853 6.856094 5.488261 4.584326 3.633547 33 H 7.406261 7.251606 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439542 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691396 8.094054 5.282511 6.154464 38 H 4.431330 8.048702 9.365103 7.234495 8.165488 39 H 6.775211 9.892812 11.078174 9.497960 10.455023 40 H 7.123122 9.273929 8.908940 9.031075 9.981136 41 H 4.918675 7.252471 6.638680 6.581633 7.521698 42 H 5.266866 6.498081 2.223528 3.351841 3.512730 43 H 4.665764 6.966126 3.798174 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890094 2.442430 3.774830 11.368315 15 C 4.963402 3.794777 3.314529 3.603538 10.970624 16 C 5.585587 4.287879 4.230781 4.023355 11.126619 17 C 6.164489 5.232355 5.153830 4.838828 11.390296 18 C 6.426789 5.895004 5.519400 5.128035 11.275618 19 C 5.684572 5.397180 4.753098 5.074064 11.463571 20 C 4.800756 4.314422 3.553018 4.521193 11.461348 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045156 9.752328 3.743103 4.826376 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805741 10.184600 4.220037 3.506212 30 C 10.874597 9.433755 8.845835 2.835891 4.827375 31 C 14.590999 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902524 4.280466 4.497731 4.099277 11.199927 35 H 7.457934 6.976291 6.602813 5.589713 11.059141 36 H 6.045343 4.895753 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961042 9.810065 4.102910 5.626888 39 H 13.959576 12.182853 11.891049 5.843220 3.488421 40 H 12.520681 11.278816 10.552381 4.848626 3.489104 41 H 10.099781 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124138 43 H 4.151366 2.778091 2.083262 5.080776 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478078 17 C 5.829827 5.736915 4.983531 3.819726 2.449178 18 C 6.391360 5.868029 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503415 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654778 7.302050 6.185060 5.971850 26 C 11.291935 10.882152 8.500259 7.339172 7.180183 27 C 12.584529 12.072425 9.698300 8.585112 8.353685 28 C 12.902374 12.175168 9.860204 8.844150 8.506487 29 C 11.976985 11.099681 8.855926 7.920909 7.521885 30 C 10.613106 9.796628 7.529121 6.552902 6.196915 31 C 14.298763 13.510445 11.216721 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446408 6.914752 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882284 38 H 11.217462 11.003557 8.619521 7.404038 7.348698 39 H 13.432250 13.013717 10.622393 9.482048 9.285712 40 H 12.407170 11.372995 9.224497 8.393382 7.923647 41 H 9.941884 8.980694 6.798067 5.919337 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180235 4.713451 4.635757 3.879627 23 C 4.785089 5.671957 6.422381 6.699597 6.157466 24 C 4.860966 5.630488 6.082348 6.238039 5.773444 25 C 6.105728 6.701411 6.967907 7.142117 6.826912 26 C 7.152707 7.720135 8.096560 8.395838 8.116408 27 C 8.357589 8.823724 9.067690 9.361412 9.172615 28 C 8.656091 9.037551 9.059716 9.245408 9.128759 29 C 7.821216 8.191588 8.072399 8.128931 8.010047 30 C 6.520110 6.991639 6.968925 7.001946 6.781274 31 C 10.015419 10.325132 10.263984 10.451445 10.404198 32 H 5.661055 6.307459 6.994122 6.625287 5.796127 33 H 5.513203 6.101510 5.983736 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621230 6.458009 7.295516 7.673833 7.171086 38 H 7.187435 7.815214 8.373047 8.753665 8.424301 39 H 9.204290 9.662432 9.977081 10.338331 10.159119 40 H 8.325618 8.618038 8.322276 8.283468 8.230924 41 H 5.995395 6.456565 6.291029 6.174180 5.936729 42 H 4.305099 5.236830 5.259045 4.253081 2.952705 43 H 4.680181 5.869720 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320592 4.694551 6.028795 35 H 4.933432 5.378253 6.852937 6.430165 7.136725 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207074 7.351744 43 H 3.058583 4.074479 6.036185 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925685 13.247120 13.642955 12.775555 11.401224 33 H 11.073783 12.194123 12.174533 11.022707 9.774946 34 H 6.933406 8.210295 8.679300 7.984130 6.664276 35 H 8.200519 9.058951 8.984122 8.029205 7.051708 36 H 6.271356 7.330505 7.305553 6.206341 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740910 9.748212 8.641291 7.375098 43 H 8.490015 9.696156 9.919907 8.982800 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069457 5.609527 6.086301 0.000000 35 H 10.102710 8.014941 6.976101 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960581 5.188710 37 H 6.628214 9.737434 9.759313 5.031189 7.670944 38 H 4.579060 11.772578 11.295519 6.808527 8.527406 39 H 2.673688 14.051950 13.176449 8.977395 9.943108 40 H 2.673785 13.254272 11.195604 8.607768 8.223752 41 H 4.593418 10.782259 8.884604 6.286202 6.423853 42 H 11.050823 5.198768 2.576540 4.790043 6.250702 43 H 11.275518 4.796829 3.545796 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882800 10.717892 8.887747 43 H 3.195254 6.906440 8.553787 10.580849 9.396913 41 42 43 41 H 0.000000 42 H 6.536483 0.000000 43 H 7.011947 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813532833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000025 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000101 -0.000000527 2 9 0.000000676 0.000001916 -0.000000457 3 9 0.000001282 -0.000000079 0.000000664 4 8 -0.000000466 0.000000043 -0.000000196 5 1 -0.000000368 0.000000095 -0.000000242 6 7 0.000000880 -0.000000118 0.000000441 7 7 0.000000147 -0.000000000 0.000000042 8 7 0.000000444 -0.000000412 0.000000418 9 7 -0.000000274 -0.000000268 -0.000000010 10 7 -0.000000588 -0.000000799 -0.000000380 11 6 0.000000327 0.000000067 0.000000125 12 6 0.000000888 -0.000000376 0.000000679 13 6 0.000000213 -0.000000609 0.000000357 14 6 0.000000125 -0.000000230 0.000000104 15 6 0.000000526 0.000000282 0.000000181 16 6 0.000000338 0.000000882 -0.000000212 17 6 0.000000626 0.000001425 -0.000000210 18 6 0.000001289 0.000001227 0.000000101 19 6 0.000001415 0.000000789 0.000000394 20 6 0.000001226 0.000000388 0.000000475 21 6 0.000000124 -0.000000204 0.000000101 22 6 -0.000000335 -0.000000148 -0.000000107 23 6 -0.000001127 0.000000064 -0.000000561 24 6 -0.000000753 -0.000000153 -0.000000328 25 6 -0.000000736 -0.000000252 -0.000000251 26 6 -0.000001157 -0.000000130 -0.000000534 27 6 -0.000001160 -0.000000274 -0.000000512 28 6 -0.000000704 -0.000000496 -0.000000179 29 6 -0.000000223 -0.000000538 0.000000077 30 6 -0.000000263 -0.000000478 0.000000047 31 6 -0.000000780 -0.000000318 0.000000262 32 1 0.000000233 0.000000365 -0.000000063 33 1 0.000001257 -0.000000584 0.000000856 34 1 -0.000000095 0.000000896 -0.000000428 35 1 0.000001524 0.000001556 0.000000104 36 1 0.000000370 -0.000000518 0.000000418 37 1 -0.000001539 0.000000132 -0.000000820 38 1 -0.000001561 -0.000000025 -0.000000771 39 1 -0.000001535 -0.000000181 -0.000000667 40 1 0.000000134 -0.000000686 0.000000361 41 1 0.000000111 -0.000000513 0.000000261 42 1 0.000000609 -0.000000837 0.000000644 43 1 -0.000000109 -0.000001003 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000033 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.82D-11 DEPred=-3.05D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.67463954D-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: 0.57184 0.42816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 0.00000 0.00001 0.00001 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00001 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 0.00001 0.00001 -2.85102 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30503 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02728 0.00000 -0.00000 -0.00001 -0.00001 0.02728 D54 3.04040 -0.00000 -0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48889 D57 1.18738 0.00000 -0.00000 -0.00001 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00003 -0.00003 -0.08941 D76 3.02497 0.00000 -0.00000 -0.00003 -0.00003 3.02494 D77 1.25000 -0.00000 -0.00000 -0.00002 -0.00002 1.24998 D78 -1.91883 -0.00000 -0.00000 -0.00002 -0.00002 -1.91885 D79 -2.68621 -0.00000 -0.00000 -0.00002 -0.00002 -2.68623 D80 0.42814 -0.00000 -0.00000 -0.00002 -0.00002 0.42812 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 0.00000 0.00001 -3.13556 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13886 -0.00000 -0.00002 -0.00000 -0.00002 3.13884 D86 -0.00274 -0.00000 -0.00002 -0.00001 -0.00002 -0.00277 D87 -0.00358 -0.00000 -0.00002 -0.00001 -0.00002 -0.00360 D88 3.13800 -0.00000 -0.00002 -0.00001 -0.00003 3.13798 D89 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.212691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736332 5.274854 7.320896 2 9 0 -1.123056 7.876768 3.772045 3 9 0 3.835495 9.718900 3.966035 4 8 0 3.139507 5.676850 4.877752 5 1 0 3.375759 5.429610 3.957702 6 7 0 5.315285 7.409268 0.968812 7 7 0 4.492638 6.003539 2.517660 8 7 0 4.995982 7.113680 3.109404 9 7 0 2.017724 7.547269 8.472103 10 7 0 -0.450874 9.375518 15.436354 11 6 0 4.704459 6.230967 1.235771 12 6 0 5.476675 7.937748 2.169099 13 6 0 4.934616 7.259134 4.554467 14 6 0 3.531341 6.986405 5.059813 15 6 0 2.381302 8.044128 4.921539 16 6 0 1.045409 7.519561 4.568078 17 6 0 0.091965 8.346674 4.105527 18 6 0 0.284445 9.777053 4.191810 19 6 0 1.559807 10.217615 4.181889 20 6 0 2.589978 9.395361 4.385740 21 6 0 3.041170 7.614151 6.291955 22 6 0 2.292219 6.927081 7.364070 23 6 0 1.092743 5.481166 8.897031 24 6 0 1.334467 6.743312 9.357971 25 6 0 0.942926 7.293605 10.668794 26 6 0 0.244960 6.523193 11.605694 27 6 0 -0.115634 7.053179 12.831507 28 6 0 0.219826 8.374851 13.142203 29 6 0 0.916735 9.154805 12.215413 30 6 0 1.272194 8.614025 10.991725 31 6 0 -0.151362 8.928537 14.411461 32 1 0 4.408270 5.522822 0.475187 33 1 0 5.924558 8.892996 2.399461 34 1 0 0.838224 6.466226 4.697931 35 1 0 -0.579209 10.397450 4.425156 36 1 0 3.648539 8.419288 6.691395 37 1 0 0.584043 4.666039 9.389159 38 1 0 -0.023026 5.497335 11.381911 39 1 0 -0.656127 6.448244 13.550084 40 1 0 1.176553 10.179065 12.456480 41 1 0 1.811975 9.211805 10.268447 42 1 0 5.280222 8.255173 4.811218 43 1 0 5.595945 6.520747 5.014254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247895 0.000000 3 F 5.950725 5.293233 0.000000 4 O 2.845954 4.922567 4.201642 0.000000 5 H 3.744695 5.124685 4.313866 0.981546 0.000000 6 N 7.596946 7.037678 4.062946 4.797405 4.076061 7 N 5.585631 6.051321 4.041477 2.740022 1.910637 8 N 5.634116 6.201937 2.977871 2.939053 2.486126 9 N 2.562875 5.662475 5.322117 4.204310 5.168032 10 N 9.352004 11.779396 12.249861 11.749683 12.726852 11 C 6.837593 6.565156 4.513881 4.002517 3.133134 12 C 6.900882 6.791878 3.015784 4.232117 3.728767 13 C 4.671136 6.139141 2.757675 2.414654 2.476554 14 C 3.356182 4.910652 2.958951 1.378990 1.913756 15 C 3.720454 3.691866 2.415063 2.486121 2.958654 16 C 3.618576 2.337415 3.603350 2.806550 3.189198 17 C 4.741162 1.344730 3.989547 4.124536 4.394817 18 C 5.671768 2.401738 3.558696 5.043169 5.339597 19 C 5.857935 3.584032 2.339673 4.857800 5.125713 20 C 5.130539 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874391 3.235866 2.400578 3.214484 22 C 1.743768 5.046647 4.660751 2.909081 3.875541 23 C 1.714927 6.075702 7.056615 4.514658 5.441671 24 C 2.543135 6.206988 6.646973 4.946501 5.920775 25 C 3.989144 7.223123 7.692594 6.401175 7.377799 26 C 4.705533 8.066578 9.026012 7.372917 8.336043 27 C 6.079395 9.152433 10.065490 8.703588 9.673169 28 C 6.767377 9.478991 9.953974 9.170872 10.148370 29 C 6.299369 8.779782 8.768672 8.418917 9.386888 30 C 4.984021 7.642287 7.559867 7.035234 8.002684 31 C 8.196883 10.735342 11.208329 10.596928 11.574288 32 H 7.352854 6.856085 5.488274 4.584327 3.633549 33 H 7.406261 7.251591 2.738696 4.923619 4.573788 34 H 3.017600 2.587182 4.483212 2.439539 2.839295 35 H 6.323608 2.660105 4.490082 6.026421 6.367081 36 H 3.733666 5.620058 3.025151 3.327068 4.060253 37 H 2.444614 6.691407 8.094049 5.282512 6.154465 38 H 4.431330 8.048715 9.365096 7.234495 8.165488 39 H 6.775211 9.892863 11.078171 9.497959 10.455023 40 H 7.123121 9.274059 8.908950 9.031071 9.981135 41 H 4.918674 7.252583 6.638688 6.581629 7.521696 42 H 5.266872 6.498080 2.223526 3.351841 3.512730 43 H 4.665775 6.966122 3.798175 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149517 0.000000 10 N 15.697914 14.237317 13.665206 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200325 14.602160 13 C 3.608930 2.433198 1.453661 4.892765 12.324692 14 C 4.483030 2.890097 2.442431 3.774829 11.368311 15 C 4.963402 3.794783 3.314532 3.603549 10.970649 16 C 5.585582 4.287881 4.230780 4.023379 11.126673 17 C 6.164478 5.232354 5.153826 4.838862 11.390383 18 C 6.426778 5.895004 5.519397 5.128071 11.275713 19 C 5.684567 5.397184 4.753097 5.074089 11.463636 20 C 4.800757 4.314429 3.553021 4.521204 11.461380 21 C 5.792187 4.352716 3.768341 2.409349 9.945693 22 C 7.090187 5.402080 5.044535 1.299122 8.870241 23 C 9.187170 7.247657 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251789 1.377661 6.860226 25 C 10.640515 8.983636 8.579279 2.458656 5.385783 26 C 11.816793 10.045157 9.752325 3.743103 4.826375 27 C 13.051636 11.345190 10.984150 4.878497 3.505834 28 C 13.232064 11.694484 11.182990 5.072195 2.591197 29 C 12.201647 10.805738 10.184589 4.220037 3.506213 30 C 10.874595 9.433752 8.845825 2.835891 4.827376 31 C 14.590998 13.099040 12.550910 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588583 16.195402 33 H 2.149284 3.226969 2.128905 7.345156 14.520315 34 H 5.902519 4.280467 4.497729 4.099299 11.199977 35 H 7.457922 6.976290 6.602810 5.589757 11.059263 36 H 6.045341 4.895755 4.043622 2.567273 9.705352 37 H 10.040528 8.017700 8.055525 3.346330 7.734263 38 H 11.856883 9.961044 9.810065 4.102910 5.626888 39 H 13.959575 12.182854 11.891045 5.843220 3.488420 40 H 12.520679 11.278811 10.552367 4.848626 3.489105 41 H 10.099779 8.806453 8.111222 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954503 12.124114 43 H 4.151366 2.778089 2.083262 5.080761 12.382806 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611870 1.516224 0.000000 15 C 4.719057 4.143498 2.696362 1.568594 0.000000 16 C 5.114039 5.056293 3.897940 2.589578 1.478078 17 C 5.829821 5.736905 4.983529 3.819725 2.449178 18 C 6.391355 5.868020 5.300521 4.368464 2.816442 19 C 5.870418 4.958928 4.503417 3.885668 2.438438 20 C 4.940317 3.920607 3.176360 2.672753 1.468488 21 C 5.499521 4.799410 2.594231 1.467143 1.580615 22 C 6.622653 6.176563 3.871225 2.616972 2.687319 23 C 8.503035 8.397543 6.064570 4.789232 4.902417 24 C 8.808489 8.382389 6.025013 4.833168 4.740244 25 C 10.210792 9.654772 7.302039 6.185058 5.971863 26 C 11.291937 10.882148 8.500252 7.339171 7.180190 27 C 12.584531 12.072420 9.698289 8.585110 8.353697 28 C 12.902376 12.175160 9.860186 8.844147 8.506507 29 C 11.976987 11.099671 8.855903 7.920905 7.521911 30 C 10.613108 9.796619 7.529100 6.552898 6.196939 31 C 14.298765 13.510436 11.216701 10.236576 9.861804 32 H 1.080594 3.137306 4.464565 4.891816 5.498694 33 H 3.151066 1.079891 2.879851 4.054633 4.431266 34 H 5.195158 5.484122 4.174890 2.766663 2.218302 35 H 7.446402 6.914742 6.345708 5.379093 3.814334 36 H 5.972232 4.901543 2.750711 2.174615 2.208851 37 H 9.268472 9.315106 7.001848 5.728342 5.882283 38 H 11.217463 11.003555 8.619520 7.404038 7.348697 39 H 13.432252 13.013712 10.622385 9.482047 9.285720 40 H 12.407172 11.372984 9.224469 8.393378 7.923680 41 H 9.941886 8.980684 6.798041 5.919332 5.502456 42 H 4.148823 2.668360 1.085107 2.174892 2.908685 43 H 3.893027 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638894 3.743644 4.085130 3.663992 2.647629 22 C 3.118194 4.180246 4.713462 4.635764 3.879628 23 C 4.785095 5.671967 6.422391 6.699602 6.157466 24 C 4.860986 5.630519 6.082380 6.238059 5.773452 25 C 6.105759 6.701460 6.967958 7.142151 6.826927 26 C 7.152727 7.720168 8.096595 8.395860 8.116415 27 C 8.357618 8.823772 9.067740 9.361444 9.172629 28 C 8.656138 9.037624 9.059794 9.245461 9.128784 29 C 7.821273 8.191677 8.072496 8.128998 8.010080 30 C 6.520163 6.991719 6.969012 7.002006 6.781303 31 C 10.015471 10.325214 10.264072 10.451505 10.404227 32 H 5.661056 6.307456 6.994119 6.625289 5.796134 33 H 5.513195 6.101498 5.983724 4.897216 3.913707 34 H 1.081342 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397864 4.405517 3.727520 2.718330 37 H 5.621234 6.458017 7.295523 7.673837 7.171085 38 H 7.187438 7.815223 8.373057 8.753669 8.424298 39 H 9.204313 9.662470 9.977121 10.338356 10.159128 40 H 8.325686 8.618144 8.322394 8.283551 8.230966 41 H 5.995457 6.456660 6.291134 6.174255 5.936768 42 H 4.305100 5.236830 5.259047 4.253084 2.952707 43 H 4.680179 5.869718 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330672 7.342092 9.051072 9.478486 10.911183 33 H 5.010078 6.458022 8.786662 8.608771 9.785530 34 H 2.951545 3.071609 4.320598 4.694572 6.028825 35 H 4.933440 5.378268 6.852951 6.430205 7.136790 36 H 1.084755 2.125741 4.475431 3.908254 4.940365 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207066 7.351732 43 H 3.058582 4.074475 6.036183 6.089138 7.363540 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642962 12.775563 11.401231 33 H 11.073777 12.194114 12.174520 11.022692 9.774933 34 H 6.933427 8.210324 8.679343 7.984182 6.664324 35 H 8.200564 9.059017 8.984223 8.029328 7.051817 36 H 6.271352 7.330499 7.305543 6.206328 4.917090 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740898 9.748192 8.641265 7.375075 43 H 8.490002 9.696136 9.919874 8.982759 7.668559 31 32 33 34 35 31 C 0.000000 32 H 15.053533 0.000000 33 H 13.461286 4.166536 0.000000 34 H 10.069505 5.609528 6.086293 0.000000 35 H 10.102824 8.014936 6.976088 4.187844 0.000000 36 H 8.619628 6.899851 4.881123 3.960583 5.188720 37 H 6.628215 9.737437 9.759311 5.031193 7.670955 38 H 4.579060 11.772580 11.295516 6.808531 8.527421 39 H 2.673689 14.051955 13.176442 8.977418 9.943161 40 H 2.673786 13.254281 11.195586 8.607829 8.223901 41 H 4.593419 10.782266 8.884589 6.286258 6.423983 42 H 11.050800 5.198769 2.576540 4.790043 6.250706 43 H 11.275481 4.796827 3.545799 4.768536 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334073 4.693355 2.450718 0.000000 40 H 6.514885 6.336639 4.950989 4.298106 0.000000 41 H 4.098334 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882799 10.717883 8.887716 43 H 3.195254 6.906439 8.553786 10.580834 9.396863 41 42 43 41 H 0.000000 42 H 6.536454 0.000000 43 H 7.011901 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203045 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4802594033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000010 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2275 1824. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000948 0.000000028 -0.000000489 2 9 0.000000615 0.000001933 -0.000000447 3 9 0.000001141 -0.000000172 0.000000748 4 8 -0.000000375 -0.000000028 -0.000000258 5 1 -0.000000389 0.000000102 -0.000000193 6 7 0.000000884 -0.000000023 0.000000446 7 7 0.000000051 -0.000000024 0.000000131 8 7 0.000000396 -0.000000425 0.000000252 9 7 -0.000000322 -0.000000177 -0.000000035 10 7 -0.000000870 -0.000000341 0.000000439 11 6 0.000000392 0.000000133 0.000000214 12 6 0.000000933 -0.000000424 0.000000620 13 6 0.000000321 -0.000000648 0.000000368 14 6 0.000000002 -0.000000162 0.000000055 15 6 0.000000604 0.000000516 0.000000016 16 6 0.000000382 0.000000884 -0.000000184 17 6 0.000000703 0.000001224 -0.000000202 18 6 0.000001379 0.000001400 0.000000149 19 6 0.000001741 0.000000564 0.000000519 20 6 0.000001036 0.000000394 0.000000222 21 6 0.000000077 -0.000000224 0.000000188 22 6 -0.000000323 -0.000000161 -0.000000064 23 6 -0.000001154 -0.000000015 -0.000000598 24 6 -0.000000685 -0.000000177 -0.000000325 25 6 -0.000000686 -0.000000254 -0.000000265 26 6 -0.000001220 -0.000000215 -0.000000399 27 6 -0.000001120 -0.000000011 -0.000000362 28 6 -0.000000744 -0.000000344 -0.000000029 29 6 -0.000000410 -0.000000667 0.000000293 30 6 -0.000000243 -0.000000332 0.000000113 31 6 -0.000000395 -0.000001047 -0.000001049 32 1 0.000000194 0.000000380 -0.000000031 33 1 0.000001242 -0.000000617 0.000000858 34 1 -0.000000094 0.000000958 -0.000000436 35 1 0.000001440 0.000001586 0.000000140 36 1 0.000000353 -0.000000563 0.000000404 37 1 -0.000001554 0.000000153 -0.000000834 38 1 -0.000001504 -0.000000018 -0.000000753 39 1 -0.000001483 -0.000000187 -0.000000723 40 1 0.000000089 -0.000000711 0.000000287 41 1 0.000000081 -0.000000518 0.000000235 42 1 0.000000593 -0.000000806 0.000000624 43 1 -0.000000130 -0.000000964 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000092 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= 6.14D-11 DEPred=-4.21D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.40439990D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22564 0.77436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 0.00001 3.04040 D55 -2.52423 -0.00000 0.00000 0.00000 0.00001 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00001 0.00000 0.00001 1.18738 D58 -2.08270 0.00000 0.00001 0.00000 0.00001 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00002 0.00001 0.00003 -0.08938 D76 3.02494 0.00000 0.00002 0.00001 0.00003 3.02497 D77 1.24998 0.00000 0.00002 0.00001 0.00003 1.25001 D78 -1.91885 0.00000 0.00002 0.00001 0.00003 -1.91883 D79 -2.68623 0.00000 0.00002 0.00001 0.00003 -2.68621 D80 0.42812 0.00000 0.00002 0.00001 0.00003 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13884 0.00000 0.00002 -0.00000 0.00001 3.13886 D86 -0.00277 0.00000 0.00002 -0.00000 0.00002 -0.00275 D87 -0.00360 0.00000 0.00002 -0.00000 0.00002 -0.00358 D88 3.13798 0.00000 0.00002 -0.00000 0.00002 3.13800 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.435426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274833 7.320911 2 9 0 -1.123059 7.876805 3.772121 3 9 0 3.835511 9.718890 3.966029 4 8 0 3.139509 5.676843 4.877744 5 1 0 3.375748 5.429608 3.957690 6 7 0 5.315255 7.409269 0.968789 7 7 0 4.492608 6.003541 2.517637 8 7 0 4.995972 7.113672 3.109383 9 7 0 2.017745 7.547259 8.472105 10 7 0 -0.450959 9.375547 15.436307 11 6 0 4.704418 6.230974 1.235747 12 6 0 5.476664 7.937740 2.169077 13 6 0 4.934624 7.259118 4.554448 14 6 0 3.531354 6.986395 5.059808 15 6 0 2.381322 8.044127 4.921554 16 6 0 1.045418 7.519573 4.568111 17 6 0 0.091972 8.346697 4.105584 18 6 0 0.284466 9.777075 4.191877 19 6 0 1.559832 10.217624 4.181934 20 6 0 2.590000 9.395361 4.385759 21 6 0 3.041201 7.614137 6.291960 22 6 0 2.292252 6.927067 7.364077 23 6 0 1.092786 5.481148 8.897042 24 6 0 1.334492 6.743300 9.357974 25 6 0 0.942932 7.293600 10.668789 26 6 0 0.244983 6.523182 11.605697 27 6 0 -0.115633 7.053176 12.831499 28 6 0 0.219786 8.374863 13.142177 29 6 0 0.916680 9.154822 12.215380 30 6 0 1.272162 8.614034 10.991703 31 6 0 -0.151427 8.928557 14.411423 32 1 0 4.408212 5.522838 0.475163 33 1 0 5.924561 8.892981 2.399441 34 1 0 0.838227 6.466239 4.697959 35 1 0 -0.579177 10.397477 4.425246 36 1 0 3.648580 8.419267 6.691399 37 1 0 0.584090 4.666020 9.389172 38 1 0 -0.022971 5.497313 11.381927 39 1 0 -0.656114 6.448237 13.550082 40 1 0 1.176468 10.179093 12.456433 41 1 0 1.811930 9.211818 10.268419 42 1 0 5.280240 8.255153 4.811200 43 1 0 5.595954 6.520725 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981546 0.000000 6 N 7.596946 7.037695 4.062935 4.797405 4.076061 7 N 5.585627 6.051328 4.041465 2.740020 1.910635 8 N 5.634112 6.201946 2.977864 2.939053 2.486126 9 N 2.562875 5.662429 5.322121 4.204312 5.168032 10 N 9.352004 11.779269 12.249857 11.749686 12.726852 11 C 6.837591 6.565168 4.513867 4.002516 3.133133 12 C 6.900881 6.791893 3.015777 4.232118 3.728768 13 C 4.671129 6.139145 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603348 2.806553 3.189201 17 C 4.741178 1.344730 3.989545 4.124540 4.394822 18 C 5.671782 2.401738 3.558695 5.043172 5.339600 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046632 4.660757 2.909081 3.875541 23 C 1.714927 6.075686 7.056621 4.514657 5.441670 24 C 2.543135 6.206943 6.646977 4.946501 5.920775 25 C 3.989144 7.223052 7.692597 6.401176 7.377799 26 C 4.705533 8.066520 9.026016 7.372918 8.336042 27 C 6.079395 9.152355 10.065492 8.703589 9.673169 28 C 6.767377 9.478884 9.953973 9.170875 10.148371 29 C 6.299370 8.779663 8.768668 8.418920 9.386889 30 C 4.984022 7.642182 7.559865 7.035238 8.002686 31 C 8.196883 10.735222 11.208326 10.596931 11.574288 32 H 7.352852 6.856096 5.488259 4.584325 3.633547 33 H 7.406260 7.251608 2.738696 4.923621 4.573789 34 H 3.017617 2.587183 4.483211 2.439542 2.839298 35 H 6.323621 2.660106 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025163 3.327069 4.060254 37 H 2.444614 6.691395 8.094055 5.282510 6.154464 38 H 4.431329 8.048685 9.365103 7.234495 8.165487 39 H 6.775211 9.892793 11.078174 9.497960 10.455023 40 H 7.123122 9.273922 8.908943 9.031076 9.981137 41 H 4.918675 7.252469 6.638684 6.581633 7.521698 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665762 6.966126 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324716 14 C 4.483031 2.890094 2.442430 3.774831 11.368315 15 C 4.963402 3.794778 3.314530 3.603536 10.970621 16 C 5.585588 4.287880 4.230782 4.023351 11.126611 17 C 6.164490 5.232357 5.153832 4.838823 11.390284 18 C 6.426790 5.895006 5.519402 5.128030 11.275606 19 C 5.684573 5.397181 4.753098 5.074061 11.463563 20 C 4.800756 4.314423 3.553019 4.521192 11.461345 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579285 2.458656 5.385783 26 C 11.816794 10.045156 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984157 4.878498 3.505835 28 C 13.232065 11.694487 11.183001 5.072195 2.591197 29 C 12.201649 10.805742 10.184601 4.220038 3.506212 30 C 10.874597 9.433755 8.845836 2.835891 4.827375 31 C 14.590999 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195392 33 H 2.149284 3.226969 2.128905 7.345164 14.520331 34 H 5.902524 4.280466 4.497731 4.099274 11.199919 35 H 7.457936 6.976292 6.602814 5.589706 11.059125 36 H 6.045343 4.895754 4.043623 2.567281 9.705364 37 H 10.040527 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961042 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891050 5.843220 3.488421 40 H 12.520681 11.278816 10.552383 4.848626 3.489104 41 H 10.099781 8.806457 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124142 43 H 4.151366 2.778091 2.083262 5.080777 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478079 17 C 5.829829 5.736917 4.983532 3.819726 2.449179 18 C 6.391361 5.868031 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382393 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302052 6.185060 5.971848 26 C 11.291935 10.882152 8.500261 7.339172 7.180179 27 C 12.584528 12.072426 9.698303 8.585112 8.353681 28 C 12.902374 12.175170 9.860207 8.844151 8.506484 29 C 11.976986 11.099682 8.855928 7.920910 7.521883 30 C 10.613106 9.796629 7.529122 6.552902 6.196913 31 C 14.298763 13.510446 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195160 5.484128 4.174892 2.766663 2.218302 35 H 7.446410 6.914753 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882283 38 H 11.217461 11.003557 8.619523 7.404038 7.348694 39 H 13.432250 13.013718 10.622396 9.482048 9.285708 40 H 12.407170 11.372996 9.224498 8.393383 7.923646 41 H 9.941885 8.980695 6.798067 5.919337 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647630 22 C 3.118186 4.180234 4.713449 4.635756 3.879627 23 C 4.785088 5.671955 6.422379 6.699596 6.157466 24 C 4.860962 5.630482 6.082344 6.238036 5.773443 25 C 6.105723 6.701403 6.967900 7.142113 6.826910 26 C 7.152699 7.720123 8.096549 8.395831 8.116404 27 C 8.357580 8.823711 9.067678 9.361404 9.172611 28 C 8.656085 9.037540 9.059705 9.245401 9.128756 29 C 7.821211 8.191581 8.072391 8.128926 8.010045 30 C 6.520107 6.991634 6.968920 7.001943 6.781273 31 C 10.015412 10.325121 10.263972 10.451437 10.404195 32 H 5.661056 6.307461 6.994124 6.625288 5.796127 33 H 5.513204 6.101512 5.983738 4.897227 3.913713 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621230 6.458008 7.295515 7.673833 7.171087 38 H 7.187426 7.815202 8.373035 8.753657 8.424296 39 H 9.204280 9.662418 9.977067 10.338321 10.159114 40 H 8.325615 8.618032 8.322270 8.283465 8.230923 41 H 5.995394 6.456564 6.291027 6.174179 5.936730 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071601 4.320591 4.694548 6.028790 35 H 4.933431 5.378251 6.852935 6.430159 7.136715 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207075 7.351747 43 H 3.058582 4.074478 6.036185 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073785 12.194124 12.174534 11.022709 9.774948 34 H 6.933399 8.210287 8.679294 7.984126 6.664273 35 H 8.200505 9.058936 8.984108 8.029195 7.051701 36 H 6.271357 7.330506 7.305555 6.206342 4.917103 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740913 9.748215 8.641293 7.375100 43 H 8.490019 9.696161 9.919912 8.982803 7.668598 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069450 5.609528 6.086301 0.000000 35 H 10.102695 8.014943 6.976103 4.187844 0.000000 36 H 8.619640 6.899850 4.881128 3.960581 5.188709 37 H 6.628214 9.737433 9.759313 5.031188 7.670942 38 H 4.579060 11.772576 11.295520 6.808518 8.527391 39 H 2.673688 14.051948 13.176451 8.977386 9.943091 40 H 2.673785 13.254272 11.195606 8.607765 8.223744 41 H 4.593418 10.782259 8.884605 6.286201 6.423850 42 H 11.050826 5.198768 2.576540 4.790043 6.250702 43 H 11.275523 4.796829 3.545796 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882803 10.717896 8.887749 43 H 3.195254 6.906439 8.553792 10.580855 9.396916 41 42 43 41 H 0.000000 42 H 6.536484 0.000000 43 H 7.011947 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814976231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000018 -0.000006 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3309 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000974 0.000000131 -0.000000539 2 9 0.000000560 0.000001879 -0.000000495 3 9 0.000001520 0.000000003 0.000000618 4 8 -0.000000437 0.000000042 -0.000000174 5 1 -0.000000361 0.000000088 -0.000000247 6 7 0.000000888 -0.000000117 0.000000542 7 7 0.000000069 -0.000000142 0.000000020 8 7 0.000000479 -0.000000297 0.000000428 9 7 -0.000000250 -0.000000287 -0.000000067 10 7 -0.000000614 -0.000000726 -0.000000218 11 6 0.000000368 0.000000089 0.000000066 12 6 0.000000912 -0.000000331 0.000000568 13 6 0.000000207 -0.000000632 0.000000413 14 6 0.000000081 -0.000000135 0.000000128 15 6 0.000000322 0.000000094 0.000000163 16 6 0.000000361 0.000000907 -0.000000200 17 6 0.000000939 0.000001441 -0.000000154 18 6 0.000001219 0.000001179 0.000000143 19 6 0.000001292 0.000000967 0.000000349 20 6 0.000001082 0.000000197 0.000000543 21 6 0.000000129 -0.000000268 0.000000155 22 6 -0.000000350 -0.000000120 -0.000000141 23 6 -0.000001168 0.000000038 -0.000000587 24 6 -0.000000725 -0.000000116 -0.000000268 25 6 -0.000000729 -0.000000252 -0.000000249 26 6 -0.000001187 -0.000000137 -0.000000554 27 6 -0.000001172 -0.000000284 -0.000000496 28 6 -0.000000702 -0.000000454 -0.000000134 29 6 -0.000000211 -0.000000534 0.000000085 30 6 -0.000000246 -0.000000478 0.000000051 31 6 -0.000000737 -0.000000426 0.000000065 32 1 0.000000238 0.000000366 -0.000000035 33 1 0.000001236 -0.000000613 0.000000860 34 1 -0.000000072 0.000001016 -0.000000434 35 1 0.000001560 0.000001549 0.000000077 36 1 0.000000376 -0.000000538 0.000000388 37 1 -0.000001553 0.000000124 -0.000000814 38 1 -0.000001562 -0.000000008 -0.000000768 39 1 -0.000001532 -0.000000182 -0.000000671 40 1 0.000000139 -0.000000697 0.000000358 41 1 0.000000103 -0.000000515 0.000000260 42 1 0.000000609 -0.000000824 0.000000635 43 1 -0.000000105 -0.000000998 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000044 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -8.41D-11 DEPred=-4.44D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.91107965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67042 0.32958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 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0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00001 0.00000 -0.00001 -0.08939 D76 3.02497 -0.00000 -0.00001 0.00000 -0.00001 3.02496 D77 1.25001 -0.00000 -0.00001 0.00000 -0.00001 1.25000 D78 -1.91883 -0.00000 -0.00001 0.00000 -0.00001 -1.91883 D79 -2.68621 -0.00000 -0.00001 0.00000 -0.00001 -2.68621 D80 0.42815 -0.00000 -0.00001 0.00000 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13886 -0.00000 -0.00000 -0.00000 -0.00001 3.13885 D86 -0.00275 -0.00000 -0.00001 -0.00000 -0.00001 -0.00276 D87 -0.00358 -0.00000 -0.00001 -0.00000 -0.00001 -0.00359 D88 3.13800 -0.00000 -0.00001 -0.00000 -0.00001 3.13799 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.959612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736373 5.274837 7.320908 2 9 0 -1.123058 7.876795 3.772103 3 9 0 3.835507 9.718893 3.966032 4 8 0 3.139509 5.676845 4.877746 5 1 0 3.375751 5.429608 3.957693 6 7 0 5.315262 7.409270 0.968794 7 7 0 4.492615 6.003541 2.517642 8 7 0 4.995974 7.113675 3.109388 9 7 0 2.017740 7.547261 8.472104 10 7 0 -0.450939 9.375541 15.436318 11 6 0 4.704427 6.230974 1.235752 12 6 0 5.476667 7.937743 2.169083 13 6 0 4.934622 7.259122 4.554453 14 6 0 3.531351 6.986397 5.059809 15 6 0 2.381317 8.044126 4.921551 16 6 0 1.045416 7.519569 4.568103 17 6 0 0.091971 8.346691 4.105570 18 6 0 0.284461 9.777069 4.191860 19 6 0 1.559825 10.217622 4.181924 20 6 0 2.589994 9.395361 4.385755 21 6 0 3.041194 7.614140 6.291959 22 6 0 2.292244 6.927070 7.364075 23 6 0 1.092776 5.481151 8.897040 24 6 0 1.334486 6.743302 9.357973 25 6 0 0.942931 7.293601 10.668791 26 6 0 0.244976 6.523185 11.605695 27 6 0 -0.115635 7.053178 12.831500 28 6 0 0.219796 8.374861 13.142183 29 6 0 0.916695 9.154818 12.215388 30 6 0 1.272171 8.614031 10.991709 31 6 0 -0.151411 8.928553 14.411432 32 1 0 4.408225 5.522836 0.475168 33 1 0 5.924561 8.892985 2.399446 34 1 0 0.838227 6.466235 4.697952 35 1 0 -0.579186 10.397469 4.425223 36 1 0 3.648570 8.419271 6.691398 37 1 0 0.584079 4.666023 9.389170 38 1 0 -0.022987 5.497319 11.381922 39 1 0 -0.656120 6.448240 13.550081 40 1 0 1.176491 10.179086 12.456445 41 1 0 1.811944 9.211814 10.268426 42 1 0 5.280236 8.255158 4.811205 43 1 0 5.595952 6.520730 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596947 7.037690 4.062938 4.797406 4.076061 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939053 2.486127 9 N 2.562875 5.662440 5.322119 4.204312 5.168032 10 N 9.352004 11.779299 12.249855 11.749686 12.726852 11 C 6.837592 6.565164 4.513871 4.002517 3.133133 12 C 6.900882 6.791889 3.015780 4.232118 3.728768 13 C 4.671131 6.139144 2.757674 2.414654 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618588 2.337415 3.603349 2.806552 3.189200 17 C 4.741175 1.344730 3.989546 4.124539 4.394821 18 C 5.671779 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075690 7.056618 4.514658 5.441671 24 C 2.543135 6.206954 6.646975 4.946502 5.920776 25 C 3.989144 7.223069 7.692595 6.401176 7.377799 26 C 4.705533 8.066533 9.026013 7.372918 8.336043 27 C 6.079395 9.152373 10.065490 8.703589 9.673170 28 C 6.767377 9.478910 9.953971 9.170875 10.148371 29 C 6.299370 8.779693 8.768667 8.418919 9.386889 30 C 4.984022 7.642209 7.559864 7.035237 8.002686 31 C 8.196883 10.735251 11.208324 10.596931 11.574288 32 H 7.352854 6.856092 5.488263 4.584326 3.633548 33 H 7.406261 7.251604 2.738697 4.923621 4.573789 34 H 3.017614 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660105 4.490082 6.026422 6.367083 36 H 3.733664 5.620053 3.025158 3.327068 4.060254 37 H 2.444614 6.691398 8.094053 5.282511 6.154465 38 H 4.431330 8.048690 9.365100 7.234496 8.165488 39 H 6.775211 9.892808 11.078171 9.497960 10.455023 40 H 7.123122 9.273957 8.908942 9.031074 9.981136 41 H 4.918674 7.252499 6.638683 6.581632 7.521697 42 H 5.266867 6.498082 2.223528 3.351841 3.512730 43 H 4.665766 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697914 14.237320 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324710 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603539 10.970627 16 C 5.585586 4.287879 4.230781 4.023358 11.126626 17 C 6.164486 5.232354 5.153830 4.838832 11.390308 18 C 6.426786 5.895004 5.519400 5.128039 11.275631 19 C 5.684571 5.397181 4.753098 5.074068 11.463579 20 C 4.800756 4.314424 3.553019 4.521194 11.461352 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045157 9.752328 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805741 10.184598 4.220037 3.506212 30 C 10.874596 9.433754 8.845833 2.835891 4.827375 31 C 14.590998 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902523 4.280466 4.497731 4.099280 11.199933 35 H 7.457932 6.976290 6.602813 5.589719 11.059158 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017699 8.055524 3.346330 7.734263 38 H 11.856884 9.961043 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891049 5.843220 3.488421 40 H 12.520680 11.278814 10.552378 4.848626 3.489105 41 H 10.099780 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151366 2.778091 2.083262 5.080774 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438438 20 C 4.940313 3.920608 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025019 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971852 26 C 11.291936 10.882152 8.500260 7.339172 7.180182 27 C 12.584529 12.072425 9.698300 8.585111 8.353685 28 C 12.902374 12.175167 9.860202 8.844150 8.506489 29 C 11.976986 11.099679 8.855921 7.920908 7.521890 30 C 10.613106 9.796626 7.529116 6.552901 6.196920 31 C 14.298763 13.510443 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882284 38 H 11.217462 11.003557 8.619523 7.404038 7.348694 39 H 13.432251 13.013716 10.622394 9.482048 9.285710 40 H 12.407170 11.372992 9.224491 8.393381 7.923654 41 H 9.941884 8.980691 6.798060 5.919335 5.502432 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647629 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785090 5.671958 6.422382 6.699597 6.157466 24 C 4.860968 5.630491 6.082352 6.238041 5.773445 25 C 6.105731 6.701417 6.967914 7.142121 6.826913 26 C 7.152706 7.720133 8.096559 8.395837 8.116405 27 C 8.357589 8.823725 9.067691 9.361412 9.172614 28 C 8.656098 9.037561 9.059726 9.245415 9.128761 29 C 7.821227 8.191605 8.072417 8.128944 8.010053 30 C 6.520121 6.991655 6.968943 7.001958 6.781280 31 C 10.015426 10.325143 10.263995 10.451453 10.404201 32 H 5.661055 6.307458 6.994121 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405511 3.727517 2.718331 37 H 5.621231 6.458011 7.295517 7.673834 7.171086 38 H 7.187428 7.815205 8.373038 8.753658 8.424295 39 H 9.204287 9.662429 9.977078 10.338328 10.159116 40 H 8.325633 8.618061 8.322301 8.283486 8.230933 41 H 5.995410 6.456589 6.291055 6.174199 5.936739 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320593 4.694554 6.028798 35 H 4.933434 5.378255 6.852939 6.430171 7.136734 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058583 4.074478 6.036185 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925686 13.247120 13.642956 12.775557 11.401226 33 H 11.073783 12.194122 12.174530 11.022704 9.774944 34 H 6.933405 8.210296 8.679305 7.984140 6.664286 35 H 8.200518 9.058954 8.984136 8.029229 7.051731 36 H 6.271356 7.330505 7.305552 6.206338 4.917100 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740909 9.748209 8.641286 7.375093 43 H 8.490016 9.696156 9.919903 8.982792 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069463 5.609527 6.086300 0.000000 35 H 10.102726 8.014939 6.976099 4.187844 0.000000 36 H 8.619637 6.899850 4.881126 3.960581 5.188712 37 H 6.628214 9.737435 9.759313 5.031190 7.670946 38 H 4.579060 11.772578 11.295519 6.808520 8.527396 39 H 2.673688 14.051950 13.176449 8.977393 9.943106 40 H 2.673785 13.254273 11.195600 8.607781 8.223784 41 H 4.593418 10.782260 8.884600 6.286216 6.423885 42 H 11.050819 5.198768 2.576540 4.790043 6.250704 43 H 11.275513 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882803 10.717893 8.887740 43 H 3.195255 6.906439 8.553792 10.580852 9.396902 41 42 43 41 H 0.000000 42 H 6.536475 0.000000 43 H 7.011935 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812074783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000003 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3217 2704. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000071 -0.000000513 2 9 0.000000646 0.000001921 -0.000000459 3 9 0.000001278 -0.000000102 0.000000670 4 8 -0.000000441 0.000000006 -0.000000224 5 1 -0.000000382 0.000000101 -0.000000223 6 7 0.000000877 -0.000000071 0.000000445 7 7 0.000000102 -0.000000025 0.000000062 8 7 0.000000436 -0.000000394 0.000000371 9 7 -0.000000306 -0.000000238 -0.000000010 10 7 -0.000000660 -0.000000684 -0.000000219 11 6 0.000000351 0.000000090 0.000000162 12 6 0.000000907 -0.000000404 0.000000637 13 6 0.000000256 -0.000000629 0.000000374 14 6 0.000000075 -0.000000190 0.000000088 15 6 0.000000571 0.000000297 0.000000142 16 6 0.000000341 0.000000901 -0.000000215 17 6 0.000000665 0.000001335 -0.000000189 18 6 0.000001313 0.000001313 0.000000119 19 6 0.000001500 0.000000725 0.000000435 20 6 0.000001140 0.000000383 0.000000399 21 6 0.000000117 -0.000000194 0.000000116 22 6 -0.000000329 -0.000000151 -0.000000088 23 6 -0.000001134 0.000000052 -0.000000569 24 6 -0.000000730 -0.000000156 -0.000000308 25 6 -0.000000725 -0.000000258 -0.000000252 26 6 -0.000001133 -0.000000161 -0.000000541 27 6 -0.000001180 -0.000000372 -0.000000511 28 6 -0.000000689 -0.000000482 -0.000000236 29 6 -0.000000200 -0.000000476 0.000000002 30 6 -0.000000267 -0.000000469 0.000000027 31 6 -0.000000758 -0.000000408 0.000000215 32 1 0.000000216 0.000000373 -0.000000050 33 1 0.000001253 -0.000000600 0.000000861 34 1 -0.000000092 0.000000917 -0.000000432 35 1 0.000001503 0.000001563 0.000000127 36 1 0.000000364 -0.000000535 0.000000413 37 1 -0.000001543 0.000000143 -0.000000827 38 1 -0.000001525 -0.000000014 -0.000000745 39 1 -0.000001518 -0.000000189 -0.000000652 40 1 0.000000101 -0.000000666 0.000000350 41 1 0.000000083 -0.000000512 0.000000265 42 1 0.000000603 -0.000000824 0.000000636 43 1 -0.000000116 -0.000000983 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000043 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= 6.37D-12 DEPred=-5.96D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.46438072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41059 0.58941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 -0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 -0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 -0.00000 0.00000 -0.08939 D76 3.02496 0.00000 0.00000 -0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 -0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 -0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 -0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00000 -0.00000 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D86 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D87 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D88 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D89 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.546110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274835 7.320910 2 9 0 -1.123059 7.876800 3.772112 3 9 0 3.835509 9.718892 3.966032 4 8 0 3.139509 5.676844 4.877744 5 1 0 3.375749 5.429608 3.957691 6 7 0 5.315259 7.409270 0.968792 7 7 0 4.492612 6.003541 2.517640 8 7 0 4.995973 7.113674 3.109385 9 7 0 2.017743 7.547260 8.472104 10 7 0 -0.450949 9.375545 15.436312 11 6 0 4.704422 6.230974 1.235750 12 6 0 5.476665 7.937742 2.169080 13 6 0 4.934623 7.259119 4.554450 14 6 0 3.531352 6.986395 5.059809 15 6 0 2.381319 8.044126 4.921552 16 6 0 1.045417 7.519571 4.568107 17 6 0 0.091972 8.346694 4.105578 18 6 0 0.284464 9.777072 4.191869 19 6 0 1.559828 10.217623 4.181930 20 6 0 2.589997 9.395361 4.385758 21 6 0 3.041198 7.614138 6.291959 22 6 0 2.292248 6.927068 7.364076 23 6 0 1.092781 5.481150 8.897041 24 6 0 1.334489 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244980 6.523183 11.605696 27 6 0 -0.115634 7.053177 12.831499 28 6 0 0.219791 8.374862 13.142180 29 6 0 0.916687 9.154820 12.215384 30 6 0 1.272166 8.614033 10.991705 31 6 0 -0.151419 8.928556 14.411428 32 1 0 4.408219 5.522837 0.475165 33 1 0 5.924561 8.892983 2.399444 34 1 0 0.838227 6.466237 4.697955 35 1 0 -0.579182 10.397472 4.425235 36 1 0 3.648575 8.419268 6.691399 37 1 0 0.584084 4.666022 9.389170 38 1 0 -0.022978 5.497316 11.381925 39 1 0 -0.656116 6.448239 13.550082 40 1 0 1.176479 10.179090 12.456439 41 1 0 1.811936 9.211816 10.268422 42 1 0 5.280238 8.255155 4.811202 43 1 0 5.595953 6.520727 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124691 4.313862 0.981547 0.000000 6 N 7.596947 7.037693 4.062937 4.797405 4.076061 7 N 5.585628 6.051327 4.041467 2.740021 1.910636 8 N 5.634113 6.201945 2.977866 2.939053 2.486126 9 N 2.562875 5.662434 5.322119 4.204312 5.168032 10 N 9.352004 11.779284 12.249855 11.749686 12.726853 11 C 6.837592 6.565167 4.513870 4.002517 3.133133 12 C 6.900882 6.791891 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189200 17 C 4.741176 1.344730 3.989546 4.124539 4.394821 18 C 5.671780 2.401738 3.558696 5.043171 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075688 7.056619 4.514658 5.441671 24 C 2.543135 6.206948 6.646975 4.946502 5.920776 25 C 3.989144 7.223060 7.692595 6.401177 7.377799 26 C 4.705533 8.066526 9.026014 7.372918 8.336043 27 C 6.079395 9.152364 10.065490 8.703589 9.673170 28 C 6.767377 9.478896 9.953971 9.170875 10.148371 29 C 6.299370 8.779677 8.768667 8.418920 9.386889 30 C 4.984022 7.642194 7.559863 7.035237 8.002686 31 C 8.196883 10.735237 11.208324 10.596931 11.574289 32 H 7.352853 6.856095 5.488262 4.584326 3.633548 33 H 7.406261 7.251606 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691396 8.094054 5.282511 6.154464 38 H 4.431330 8.048688 9.365101 7.234495 8.165488 39 H 6.775211 9.892801 11.078172 9.497960 10.455023 40 H 7.123122 9.273939 8.908942 9.031075 9.981136 41 H 4.918674 7.252483 6.638682 6.581632 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798176 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603538 10.970624 16 C 5.585587 4.287880 4.230782 4.023355 11.126619 17 C 6.164488 5.232356 5.153831 4.838827 11.390296 18 C 6.426789 5.895006 5.519401 5.128034 11.275618 19 C 5.684572 5.397182 4.753099 5.074064 11.463570 20 C 4.800757 4.314424 3.553020 4.521192 11.461348 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816794 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232065 11.694487 11.183000 5.072195 2.591197 29 C 12.201648 10.805741 10.184600 4.220037 3.506213 30 C 10.874596 9.433755 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520328 34 H 5.902524 4.280466 4.497731 4.099277 11.199927 35 H 7.457934 6.976292 6.602814 5.589712 11.059141 36 H 6.045342 4.895754 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961043 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891050 5.843220 3.488421 40 H 12.520680 11.278815 10.552380 4.848626 3.489105 41 H 10.099780 8.806457 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124138 43 H 4.151366 2.778091 2.083262 5.080776 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056298 3.897941 2.589579 1.478078 17 C 5.829827 5.736915 4.983531 3.819726 2.449178 18 C 6.391360 5.868029 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940313 3.920608 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971849 26 C 11.291935 10.882152 8.500260 7.339172 7.180180 27 C 12.584529 12.072425 9.698301 8.585112 8.353683 28 C 12.902374 12.175168 9.860204 8.844150 8.506486 29 C 11.976986 11.099680 8.855924 7.920909 7.521886 30 C 10.613106 9.796627 7.529119 6.552902 6.196916 31 C 14.298763 13.510445 11.216721 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446408 6.914752 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882283 38 H 11.217462 11.003557 8.619523 7.404038 7.348694 39 H 13.432250 13.013717 10.622395 9.482048 9.285709 40 H 12.407170 11.372994 9.224494 8.393382 7.923649 41 H 9.941884 8.980693 6.798064 5.919336 5.502428 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180235 4.713450 4.635757 3.879627 23 C 4.785089 5.671956 6.422380 6.699596 6.157465 24 C 4.860965 5.630487 6.082347 6.238038 5.773443 25 C 6.105727 6.701410 6.967906 7.142116 6.826911 26 C 7.152703 7.720128 8.096554 8.395833 8.116404 27 C 8.357585 8.823718 9.067684 9.361407 9.172612 28 C 8.656091 9.037550 9.059715 9.245407 9.128758 29 C 7.821219 8.191592 8.072403 8.128934 8.010048 30 C 6.520113 6.991644 6.968930 7.001949 6.781275 31 C 10.015419 10.325132 10.263983 10.451444 10.404197 32 H 5.661056 6.307460 6.994123 6.625289 5.796129 33 H 5.513203 6.101510 5.983736 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718331 37 H 5.621230 6.458009 7.295515 7.673833 7.171086 38 H 7.187427 7.815203 8.373036 8.753657 8.424295 39 H 9.204284 9.662423 9.977072 10.338324 10.159115 40 H 8.325623 8.618046 8.322284 8.283474 8.230927 41 H 5.995402 6.456575 6.291040 6.174188 5.936733 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785538 34 H 2.951543 3.071602 4.320592 4.694551 6.028794 35 H 4.933433 5.378253 6.852936 6.430164 7.136724 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351744 43 H 3.058582 4.074478 6.036185 6.089151 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247120 13.642955 12.775556 11.401225 33 H 11.073783 12.194123 12.174532 11.022706 9.774945 34 H 6.933402 8.210292 8.679300 7.984132 6.664279 35 H 8.200511 9.058944 8.984121 8.029211 7.051714 36 H 6.271357 7.330505 7.305553 6.206340 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740911 9.748212 8.641289 7.375096 43 H 8.490017 9.696158 9.919907 8.982798 7.668593 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069457 5.609528 6.086300 0.000000 35 H 10.102709 8.014942 6.976101 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188710 37 H 6.628215 9.737434 9.759313 5.031189 7.670943 38 H 4.579060 11.772577 11.295519 6.808520 8.527393 39 H 2.673689 14.051950 13.176449 8.977390 9.943098 40 H 2.673786 13.254273 11.195602 8.607773 8.223762 41 H 4.593419 10.782260 8.884602 6.286208 6.423866 42 H 11.050823 5.198769 2.576540 4.790043 6.250703 43 H 11.275518 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950988 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882802 10.717894 8.887745 43 H 3.195254 6.906439 8.553792 10.580853 9.396909 41 42 43 41 H 0.000000 42 H 6.536479 0.000000 43 H 7.011941 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813404094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1930 31. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000042 -0.000000526 2 9 0.000000691 0.000001915 -0.000000476 3 9 0.000001232 -0.000000108 0.000000740 4 8 -0.000000428 0.000000016 -0.000000215 5 1 -0.000000370 0.000000094 -0.000000223 6 7 0.000000918 -0.000000075 0.000000413 7 7 0.000000138 0.000000026 0.000000081 8 7 0.000000390 -0.000000418 0.000000324 9 7 -0.000000296 -0.000000259 0.000000057 10 7 -0.000000609 -0.000000695 -0.000000182 11 6 0.000000365 0.000000039 0.000000193 12 6 0.000000865 -0.000000383 0.000000710 13 6 0.000000246 -0.000000627 0.000000332 14 6 0.000000099 -0.000000208 0.000000093 15 6 0.000000572 0.000000397 0.000000147 16 6 0.000000328 0.000000891 -0.000000184 17 6 0.000000605 0.000001358 -0.000000223 18 6 0.000001362 0.000001284 0.000000083 19 6 0.000001571 0.000000640 0.000000443 20 6 0.000001101 0.000000427 0.000000364 21 6 0.000000137 -0.000000188 0.000000099 22 6 -0.000000357 -0.000000144 -0.000000077 23 6 -0.000001149 0.000000078 -0.000000564 24 6 -0.000000718 -0.000000148 -0.000000336 25 6 -0.000000741 -0.000000254 -0.000000252 26 6 -0.000001176 -0.000000122 -0.000000587 27 6 -0.000001223 -0.000000427 -0.000000540 28 6 -0.000000651 -0.000000508 -0.000000275 29 6 -0.000000112 -0.000000465 -0.000000016 30 6 -0.000000243 -0.000000509 0.000000033 31 6 -0.000000814 -0.000000371 0.000000268 32 1 0.000000231 0.000000363 -0.000000057 33 1 0.000001246 -0.000000588 0.000000853 34 1 -0.000000096 0.000000892 -0.000000425 35 1 0.000001477 0.000001579 0.000000098 36 1 0.000000360 -0.000000539 0.000000412 37 1 -0.000001538 0.000000151 -0.000000837 38 1 -0.000001570 0.000000013 -0.000000758 39 1 -0.000001547 -0.000000172 -0.000000652 40 1 0.000000142 -0.000000678 0.000000383 41 1 0.000000103 -0.000000523 0.000000284 42 1 0.000000597 -0.000000821 0.000000638 43 1 -0.000000122 -0.000000977 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000655 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 0.000000051 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= 1.50D-11 DEPred=-4.55D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.91007567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43834 0.56166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 0.00000 0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 0.00000 0.00000 3.02497 D77 1.25000 -0.00000 -0.00000 0.00000 0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00000 0.00000 0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 0.00000 0.00000 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D86 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D87 -0.00359 -0.00000 -0.00000 -0.00000 -0.00000 -0.00359 D88 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.061976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736380 5.274835 7.320910 2 9 0 -1.123059 7.876800 3.772113 3 9 0 3.835508 9.718892 3.966029 4 8 0 3.139509 5.676844 4.877745 5 1 0 3.375749 5.429608 3.957691 6 7 0 5.315259 7.409269 0.968792 7 7 0 4.492612 6.003541 2.517640 8 7 0 4.995974 7.113674 3.109385 9 7 0 2.017743 7.547260 8.472104 10 7 0 -0.450949 9.375544 15.436313 11 6 0 4.704423 6.230973 1.235750 12 6 0 5.476666 7.937741 2.169080 13 6 0 4.934623 7.259120 4.554450 14 6 0 3.531352 6.986396 5.059809 15 6 0 2.381319 8.044127 4.921552 16 6 0 1.045417 7.519571 4.568107 17 6 0 0.091971 8.346694 4.105578 18 6 0 0.284463 9.777072 4.191869 19 6 0 1.559828 10.217623 4.181929 20 6 0 2.589996 9.395361 4.385756 21 6 0 3.041198 7.614139 6.291959 22 6 0 2.292248 6.927069 7.364076 23 6 0 1.092782 5.481150 8.897041 24 6 0 1.334489 6.743302 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244978 6.523184 11.605695 27 6 0 -0.115636 7.053177 12.831498 28 6 0 0.219791 8.374862 13.142180 29 6 0 0.916688 9.154820 12.215385 30 6 0 1.272168 8.614032 10.991706 31 6 0 -0.151419 8.928555 14.411428 32 1 0 4.408219 5.522836 0.475166 33 1 0 5.924562 8.892983 2.399443 34 1 0 0.838227 6.466237 4.697956 35 1 0 -0.579182 10.397473 4.425236 36 1 0 3.648575 8.419270 6.691398 37 1 0 0.584086 4.666021 9.389171 38 1 0 -0.022981 5.497317 11.381923 39 1 0 -0.656119 6.448239 13.550080 40 1 0 1.176481 10.179089 12.456440 41 1 0 1.811939 9.211816 10.268423 42 1 0 5.280238 8.255156 4.811202 43 1 0 5.595953 6.520728 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981546 0.000000 6 N 7.596946 7.037694 4.062936 4.797405 4.076061 7 N 5.585627 6.051328 4.041466 2.740020 1.910635 8 N 5.634112 6.201946 2.977865 2.939053 2.486126 9 N 2.562875 5.662433 5.322121 4.204312 5.168032 10 N 9.352004 11.779283 12.249858 11.749686 12.726853 11 C 6.837591 6.565168 4.513868 4.002517 3.133133 12 C 6.900881 6.791893 3.015779 4.232118 3.728768 13 C 4.671129 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603349 2.806553 3.189200 17 C 4.741176 1.344730 3.989546 4.124540 4.394822 18 C 5.671780 2.401738 3.558695 5.043171 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046634 4.660757 2.909081 3.875541 23 C 1.714927 6.075688 7.056620 4.514657 5.441670 24 C 2.543135 6.206948 6.646977 4.946501 5.920775 25 C 3.989144 7.223059 7.692597 6.401176 7.377799 26 C 4.705533 8.066524 9.026016 7.372918 8.336042 27 C 6.079395 9.152361 10.065492 8.703589 9.673169 28 C 6.767377 9.478896 9.953973 9.170875 10.148370 29 C 6.299370 8.779678 8.768669 8.418920 9.386889 30 C 4.984022 7.642195 7.559866 7.035237 8.002686 31 C 8.196883 10.735236 11.208327 10.596931 11.574289 32 H 7.352852 6.856096 5.488260 4.584326 3.633547 33 H 7.406261 7.251608 2.738697 4.923621 4.573789 34 H 3.017616 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660106 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691396 8.094055 5.282510 6.154464 38 H 4.431329 8.048684 9.365102 7.234495 8.165487 39 H 6.775211 9.892798 11.078174 9.497960 10.455023 40 H 7.123122 9.273940 8.908945 9.031075 9.981136 41 H 4.918674 7.252484 6.638685 6.581632 7.521698 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966126 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697916 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602170 13 C 3.608930 2.433198 1.453661 4.892773 12.324714 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794778 3.314530 3.603538 10.970625 16 C 5.585588 4.287880 4.230782 4.023354 11.126619 17 C 6.164490 5.232357 5.153832 4.838826 11.390296 18 C 6.426790 5.895006 5.519402 5.128033 11.275618 19 C 5.684573 5.397181 4.753099 5.074064 11.463571 20 C 4.800757 4.314423 3.553020 4.521193 11.461349 21 C 5.792188 4.352714 3.768341 2.409350 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640517 8.983637 8.579284 2.458656 5.385784 26 C 11.816794 10.045156 9.752329 3.743103 4.826376 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201649 10.805741 10.184600 4.220037 3.506213 30 C 10.874597 9.433754 8.845835 2.835891 4.827376 31 C 14.591000 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345163 14.520330 34 H 5.902524 4.280466 4.497731 4.099276 11.199927 35 H 7.457936 6.976292 6.602815 5.589711 11.059140 36 H 6.045343 4.895754 4.043623 2.567280 9.705363 37 H 10.040528 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961042 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891050 5.843220 3.488421 40 H 12.520681 11.278815 10.552380 4.848626 3.489105 41 H 10.099781 8.806457 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778091 2.083262 5.080775 12.382846 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478079 17 C 5.829828 5.736916 4.983531 3.819726 2.449179 18 C 6.391361 5.868031 5.300522 4.368464 2.816441 19 C 5.870419 4.958936 4.503416 3.885667 2.438437 20 C 4.940313 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654778 7.302050 6.185060 5.971850 26 C 11.291935 10.882152 8.500260 7.339172 7.180180 27 C 12.584529 12.072426 9.698302 8.585112 8.353683 28 C 12.902374 12.175169 9.860204 8.844151 8.506486 29 C 11.976986 11.099681 8.855924 7.920909 7.521886 30 C 10.613106 9.796627 7.529119 6.552902 6.196917 31 C 14.298763 13.510445 11.216722 10.236580 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484127 4.174892 2.766663 2.218302 35 H 7.446410 6.914754 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003557 8.619523 7.404038 7.348693 39 H 13.432250 13.013717 10.622396 9.482048 9.285709 40 H 12.407170 11.372995 9.224494 8.393382 7.923651 41 H 9.941885 8.980693 6.798063 5.919336 5.502429 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743639 4.085124 3.663988 2.647630 22 C 3.118187 4.180235 4.713450 4.635757 3.879627 23 C 4.785089 5.671956 6.422380 6.699596 6.157466 24 C 4.860965 5.630486 6.082347 6.238038 5.773444 25 C 6.105726 6.701409 6.967905 7.142116 6.826912 26 C 7.152701 7.720126 8.096552 8.395833 8.116404 27 C 8.357584 8.823716 9.067683 9.361407 9.172613 28 C 8.656091 9.037549 9.059715 9.245407 9.128759 29 C 7.821219 8.191592 8.072404 8.128935 8.010050 30 C 6.520114 6.991644 6.968931 7.001951 6.781277 31 C 10.015419 10.325131 10.263983 10.451445 10.404199 32 H 5.661056 6.307461 6.994124 6.625288 5.796128 33 H 5.513204 6.101512 5.983738 4.897227 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718332 37 H 5.621230 6.458009 7.295516 7.673833 7.171087 38 H 7.187425 7.815201 8.373034 8.753656 8.424295 39 H 9.204283 9.662421 9.977070 10.338323 10.159115 40 H 8.325624 8.618047 8.322286 8.283476 8.230929 41 H 5.995403 6.456577 6.291042 6.174190 5.936736 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342089 9.051068 9.478482 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320592 4.694551 6.028794 35 H 4.933432 5.378252 6.852936 6.430163 7.136723 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036184 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642955 12.775556 11.401225 33 H 11.073784 12.194124 12.174533 11.022707 9.774946 34 H 6.933401 8.210291 8.679299 7.984133 6.664280 35 H 8.200508 9.058942 8.984120 8.029211 7.051715 36 H 6.271357 7.330506 7.305553 6.206340 4.917102 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740912 9.748212 8.641289 7.375097 43 H 8.490017 9.696158 9.919907 8.982797 7.668592 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069457 5.609528 6.086301 0.000000 35 H 10.102709 8.014943 6.976103 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188709 37 H 6.628215 9.737433 9.759313 5.031189 7.670944 38 H 4.579060 11.772576 11.295520 6.808517 8.527390 39 H 2.673689 14.051949 13.176450 8.977388 9.943095 40 H 2.673786 13.254273 11.195603 8.607774 8.223763 41 H 4.593419 10.782260 8.884603 6.286210 6.423868 42 H 11.050823 5.198768 2.576540 4.790043 6.250703 43 H 11.275518 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514900 6.336639 4.950989 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882803 10.717895 8.887745 43 H 3.195254 6.906438 8.553792 10.580853 9.396908 41 42 43 41 H 0.000000 42 H 6.536479 0.000000 43 H 7.011940 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813257652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1998 1914. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000112 -0.000000534 2 9 0.000000609 0.000001890 -0.000000489 3 9 0.000001324 -0.000000063 0.000000743 4 8 -0.000000429 0.000000024 -0.000000206 5 1 -0.000000369 0.000000099 -0.000000234 6 7 0.000000856 -0.000000078 0.000000501 7 7 0.000000114 -0.000000109 0.000000042 8 7 0.000000447 -0.000000373 0.000000374 9 7 -0.000000195 -0.000000290 -0.000000041 10 7 -0.000000665 -0.000000634 -0.000000103 11 6 0.000000387 0.000000124 0.000000132 12 6 0.000000886 -0.000000360 0.000000584 13 6 0.000000238 -0.000000643 0.000000387 14 6 0.000000068 -0.000000175 0.000000132 15 6 0.000000425 0.000000321 0.000000070 16 6 0.000000368 0.000000891 -0.000000183 17 6 0.000000790 0.000001425 -0.000000191 18 6 0.000001283 0.000001165 0.000000115 19 6 0.000001491 0.000000863 0.000000405 20 6 0.000001103 0.000000266 0.000000447 21 6 0.000000127 -0.000000267 0.000000179 22 6 -0.000000342 -0.000000123 -0.000000128 23 6 -0.000001182 0.000000037 -0.000000600 24 6 -0.000000725 -0.000000135 -0.000000288 25 6 -0.000000721 -0.000000245 -0.000000239 26 6 -0.000001141 -0.000000158 -0.000000489 27 6 -0.000001116 -0.000000221 -0.000000440 28 6 -0.000000696 -0.000000460 -0.000000166 29 6 -0.000000301 -0.000000552 0.000000122 30 6 -0.000000302 -0.000000441 0.000000047 31 6 -0.000000675 -0.000000559 -0.000000135 32 1 0.000000233 0.000000372 -0.000000037 33 1 0.000001236 -0.000000599 0.000000863 34 1 -0.000000085 0.000000960 -0.000000433 35 1 0.000001506 0.000001568 0.000000080 36 1 0.000000368 -0.000000547 0.000000398 37 1 -0.000001567 0.000000133 -0.000000824 38 1 -0.000001526 -0.000000024 -0.000000751 39 1 -0.000001497 -0.000000185 -0.000000669 40 1 0.000000104 -0.000000692 0.000000337 41 1 0.000000078 -0.000000506 0.000000243 42 1 0.000000605 -0.000000816 0.000000637 43 1 -0.000000107 -0.000000995 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.96D-11 DEPred=-1.06D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.19677702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42982 0.57018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 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0.00000 0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00001 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 -0.00000 -0.00001 -0.00001 2.44999 D42 -0.07579 -0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 0.00000 -0.00000 0.00000 0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 0.00000 -0.00000 0.00000 0.00000 -2.36220 D46 0.21143 0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00001 0.00001 -2.85102 D48 0.30502 0.00000 0.00000 0.00001 0.00001 0.30503 D49 -0.25557 0.00000 0.00000 0.00001 0.00001 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00001 0.00001 2.32411 D52 -0.80304 -0.00000 0.00000 0.00001 0.00001 -0.80303 D53 0.02729 -0.00000 -0.00000 -0.00001 -0.00001 0.02727 D54 3.04040 -0.00000 -0.00000 -0.00001 -0.00001 3.04039 D55 -2.52422 -0.00000 -0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 -0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00002 1.18736 D58 -2.08269 -0.00000 -0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 -0.00000 -0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56737 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00001 0.00001 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 -0.00000 -0.00002 -0.00002 -0.08941 D76 3.02497 -0.00000 -0.00000 -0.00002 -0.00002 3.02495 D77 1.25000 0.00000 -0.00000 -0.00002 -0.00002 1.24998 D78 -1.91883 -0.00000 -0.00000 -0.00002 -0.00002 -1.91885 D79 -2.68621 0.00000 -0.00000 -0.00002 -0.00002 -2.68623 D80 0.42814 -0.00000 -0.00000 -0.00002 -0.00002 0.42812 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D86 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D87 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D88 3.13799 0.00000 0.00000 -0.00000 0.00000 3.13799 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000025 0.000004 NO Predicted change in Energy=-2.098052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736339 5.274849 7.320899 2 9 0 -1.123052 7.876778 3.772053 3 9 0 3.835506 9.718899 3.966047 4 8 0 3.139506 5.676847 4.877749 5 1 0 3.375755 5.429609 3.957699 6 7 0 5.315271 7.409274 0.968807 7 7 0 4.492630 6.003540 2.517653 8 7 0 4.995979 7.113678 3.109400 9 7 0 2.017730 7.547264 8.472105 10 7 0 -0.450893 9.375529 15.436342 11 6 0 4.704444 6.230973 1.235764 12 6 0 5.476668 7.937749 2.169096 13 6 0 4.934618 7.259126 4.554464 14 6 0 3.531344 6.986400 5.059813 15 6 0 2.381308 8.044127 4.921545 16 6 0 1.045413 7.519564 4.568084 17 6 0 0.091971 8.346680 4.105534 18 6 0 0.284455 9.777059 4.191819 19 6 0 1.559818 10.217618 4.181898 20 6 0 2.589986 9.395361 4.385749 21 6 0 3.041178 7.614145 6.291957 22 6 0 2.292226 6.927075 7.364072 23 6 0 1.092749 5.481161 8.897033 24 6 0 1.334472 6.743307 9.357972 25 6 0 0.942927 7.293602 10.668794 26 6 0 0.244974 6.523187 11.605700 27 6 0 -0.115625 7.053176 12.831510 28 6 0 0.219817 8.374855 13.142197 29 6 0 0.916715 9.154812 12.215401 30 6 0 1.272179 8.614029 10.991716 31 6 0 -0.151376 8.928544 14.411452 32 1 0 4.408251 5.522832 0.475180 33 1 0 5.924553 8.892995 2.399460 34 1 0 0.838225 6.466230 4.697935 35 1 0 -0.579198 10.397457 4.425165 36 1 0 3.648549 8.419279 6.691398 37 1 0 0.584046 4.666035 9.389160 38 1 0 -0.022998 5.497324 11.381924 39 1 0 -0.656110 6.448239 13.550092 40 1 0 1.176521 10.179077 12.456462 41 1 0 1.811952 9.211811 10.268434 42 1 0 5.280229 8.255163 4.811217 43 1 0 5.595947 6.520735 5.014246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247901 0.000000 3 F 5.950724 5.293235 0.000000 4 O 2.845955 4.922566 4.201643 0.000000 5 H 3.744696 5.124682 4.313867 0.981546 0.000000 6 N 7.596947 7.037666 4.062945 4.797404 4.076061 7 N 5.585633 6.051315 4.041479 2.740023 1.910638 8 N 5.634117 6.201932 2.977871 2.939054 2.486127 9 N 2.562875 5.662472 5.322111 4.204311 5.168033 10 N 9.352004 11.779376 12.249848 11.749685 12.726852 11 C 6.837594 6.565146 4.513882 4.002517 3.133134 12 C 6.900882 6.791869 3.015782 4.232116 3.728767 13 C 4.671136 6.139139 2.757674 2.414653 2.476554 14 C 3.356183 4.910652 2.958950 1.378990 1.913756 15 C 3.720456 3.691866 2.415062 2.486121 2.958654 16 C 3.618580 2.337415 3.603351 2.806550 3.189197 17 C 4.741167 1.344730 3.989548 4.124535 4.394815 18 C 5.671773 2.401738 3.558696 5.043169 5.339595 19 C 5.857939 3.584033 2.339673 4.857800 5.125712 20 C 5.130540 4.058247 1.353567 3.790961 4.065446 21 C 2.869431 4.874392 3.235862 2.400578 3.214483 22 C 1.743768 5.046648 4.660747 2.909082 3.875542 23 C 1.714927 6.075704 7.056611 4.514660 5.441673 24 C 2.543135 6.206986 6.646967 4.946502 5.920776 25 C 3.989144 7.223116 7.692587 6.401176 7.377800 26 C 4.705533 8.066581 9.026006 7.372919 8.336044 27 C 6.079396 9.152431 10.065483 8.703589 9.673170 28 C 6.767377 9.478976 9.953963 9.170874 10.148371 29 C 6.299369 8.779758 8.768659 8.418918 9.386888 30 C 4.984021 7.642265 7.559855 7.035235 8.002685 31 C 8.196884 10.735324 11.208317 10.596930 11.574289 32 H 7.352856 6.856074 5.488276 4.584327 3.633549 33 H 7.406260 7.251582 2.738692 4.923619 4.573787 34 H 3.017604 2.587182 4.483214 2.439539 2.839294 35 H 6.323614 2.660104 4.490082 6.026420 6.367079 36 H 3.733666 5.620059 3.025145 3.327068 4.060253 37 H 2.444614 6.691409 8.094046 5.282513 6.154467 38 H 4.431330 8.048730 9.365093 7.234497 8.165490 39 H 6.775212 9.892866 11.078165 9.497961 10.455025 40 H 7.123121 9.274027 8.908934 9.031072 9.981135 41 H 4.918674 7.252553 6.638673 6.581629 7.521696 42 H 5.266871 6.498080 2.223525 3.351841 3.512730 43 H 4.665775 6.966120 3.798174 2.600938 2.689999 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630513 6.149518 0.000000 10 N 15.697910 14.237319 13.665207 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200323 14.602158 13 C 3.608930 2.433197 1.453661 4.892767 12.324697 14 C 4.483029 2.890097 2.442430 3.774829 11.368312 15 C 4.963397 3.794782 3.314530 3.603546 10.970641 16 C 5.585574 4.287878 4.230776 4.023376 11.126661 17 C 6.164467 5.232348 5.153821 4.838859 11.390366 18 C 6.426766 5.894999 5.519392 5.128068 11.275694 19 C 5.684556 5.397180 4.753094 5.074086 11.463620 20 C 4.800751 4.314427 3.553019 4.521200 11.461368 21 C 5.792184 4.352715 3.768340 2.409349 9.945693 22 C 7.090186 5.402080 5.044536 1.299122 8.870240 23 C 9.187170 7.247659 7.169171 2.303245 7.766047 24 C 9.309584 7.570415 7.251790 1.377661 6.860226 25 C 10.640513 8.983638 8.579280 2.458656 5.385784 26 C 11.816791 10.045158 9.752325 3.743102 4.826376 27 C 13.051634 11.345192 10.984151 4.878497 3.505835 28 C 13.232060 11.694485 11.182992 5.072194 2.591197 29 C 12.201642 10.805739 10.184590 4.220037 3.506213 30 C 10.874591 9.433753 8.845827 2.835890 4.827376 31 C 14.590994 13.099041 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195399 33 H 2.149284 3.226969 2.128905 7.345154 14.520312 34 H 5.902514 4.280465 4.497727 4.099296 11.199965 35 H 7.457909 6.976284 6.602805 5.589755 11.059241 36 H 6.045339 4.895755 4.043621 2.567274 9.705353 37 H 10.040528 8.017703 8.055526 3.346329 7.734264 38 H 11.856883 9.961046 9.810066 4.102910 5.626888 39 H 13.959574 12.182855 11.891045 5.843220 3.488421 40 H 12.520674 11.278812 10.552369 4.848626 3.489105 41 H 10.099774 8.806454 8.111224 2.457612 5.643983 42 H 3.934574 3.309162 2.068808 4.954505 12.124119 43 H 4.151367 2.778088 2.083262 5.080766 12.382819 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611868 1.516224 0.000000 15 C 4.719054 4.143494 2.696362 1.568595 0.000000 16 C 5.114033 5.056287 3.897939 2.589578 1.478078 17 C 5.829812 5.736896 4.983527 3.819725 2.449178 18 C 6.391345 5.868010 5.300520 4.368464 2.816442 19 C 5.870411 4.958920 4.503416 3.885669 2.438439 20 C 4.940313 3.920601 3.176360 2.672754 1.468488 21 C 5.499519 4.799408 2.594232 1.467142 1.580615 22 C 6.622652 6.176562 3.871227 2.616973 2.687319 23 C 8.503035 8.397542 6.064572 4.789233 4.902417 24 C 8.808488 8.382388 6.025016 4.833168 4.740242 25 C 10.210791 9.654771 7.302042 6.185058 5.971860 26 C 11.291937 10.882146 8.500253 7.339171 7.180189 27 C 12.584530 12.072418 9.698292 8.585110 8.353694 28 C 12.902374 12.175159 9.860191 8.844148 8.506501 29 C 11.976984 11.099669 8.855909 7.920905 7.521901 30 C 10.613105 9.796617 7.529106 6.552899 6.196930 31 C 14.298763 13.510434 11.216707 10.236577 9.861796 32 H 1.080594 3.137306 4.464565 4.891816 5.498690 33 H 3.151066 1.079891 2.879851 4.054631 4.431261 34 H 5.195154 5.484118 4.174890 2.766663 2.218302 35 H 7.446391 6.914732 6.345708 5.379093 3.814334 36 H 5.972231 4.901541 2.750712 2.174615 2.208851 37 H 9.268473 9.315106 7.001849 5.728343 5.882283 38 H 11.217465 11.003554 8.619520 7.404038 7.348700 39 H 13.432252 13.013711 10.622387 9.482047 9.285720 40 H 12.407168 11.372982 9.224477 8.393378 7.923667 41 H 9.941882 8.980682 6.798049 5.919332 5.502443 42 H 4.148823 2.668360 1.085107 2.174892 2.908686 43 H 3.893027 3.180729 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638894 3.743645 4.085131 3.663993 2.647628 22 C 3.118194 4.180247 4.713464 4.635765 3.879627 23 C 4.785095 5.671968 6.422392 6.699603 6.157465 24 C 4.860983 5.630517 6.082378 6.238057 5.773449 25 C 6.105754 6.701454 6.967952 7.142145 6.826921 26 C 7.152728 7.720170 8.096597 8.395860 8.116413 27 C 8.357615 8.823769 9.067737 9.361441 9.172625 28 C 8.656128 9.037611 9.059780 9.245449 9.128774 29 C 7.821257 8.191656 8.072473 8.128979 8.010066 30 C 6.520148 6.991700 6.968992 7.001989 6.781291 31 C 10.015459 10.325199 10.264055 10.451491 10.404216 32 H 5.661050 6.307445 6.994108 6.625281 5.796130 33 H 5.513189 6.101489 5.983714 4.897206 3.913701 34 H 1.081343 2.108063 3.394761 3.854854 3.427235 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477681 4.397864 4.405518 3.727521 2.718329 37 H 5.621234 6.458018 7.295524 7.673837 7.171084 38 H 7.187446 7.815235 8.373068 8.753676 8.424301 39 H 9.204313 9.662472 9.977123 10.338356 10.159126 40 H 8.325665 8.618115 8.322363 8.283526 8.230948 41 H 5.995437 6.456633 6.291105 6.174231 5.936751 42 H 4.305100 5.236830 5.259048 4.253085 2.952708 43 H 4.680179 5.869717 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762283 2.420079 30 C 5.120240 4.128693 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330670 7.342091 9.051073 9.478485 10.911181 33 H 5.010075 6.458020 8.786661 8.608769 9.785528 34 H 2.951544 3.071609 4.320598 4.694569 6.028819 35 H 4.933443 5.378270 6.852954 6.430204 7.136784 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932311 6.144326 5.894655 4.629266 3.402394 41 H 4.458239 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474873 6.207068 7.351734 43 H 3.058584 4.074478 6.036186 6.089143 7.363547 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247124 13.642960 12.775559 11.401228 33 H 11.073775 12.194112 12.174518 11.022690 9.774931 34 H 6.933427 8.210321 8.679334 7.984167 6.664310 35 H 8.200567 9.059014 8.984208 8.029303 7.051795 36 H 6.271352 7.330499 7.305545 6.206330 4.917092 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740899 9.748196 8.641271 7.375081 43 H 8.490005 9.696142 9.919885 8.982773 7.668572 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461283 4.166536 0.000000 34 H 10.069494 5.609523 6.086289 0.000000 35 H 10.102804 8.014924 6.976078 4.187844 0.000000 36 H 8.619630 6.899850 4.881121 3.960583 5.188723 37 H 6.628216 9.737438 9.759310 5.031193 7.670957 38 H 4.579060 11.772582 11.295513 6.808538 8.527435 39 H 2.673689 14.051956 13.176439 8.977418 9.943165 40 H 2.673786 13.254275 11.195584 8.607811 8.223865 41 H 4.593419 10.782261 8.884587 6.286239 6.423950 42 H 11.050805 5.198769 2.576540 4.790043 6.250708 43 H 11.275493 4.796827 3.545801 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242911 0.000000 39 H 8.334072 4.693355 2.450718 0.000000 40 H 6.514888 6.336639 4.950989 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882797 10.717883 8.887724 43 H 3.195257 6.906442 8.553785 10.580838 9.396881 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011918 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203050 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806148285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000020 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1921 40. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1856 1229. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000937 0.000000100 -0.000000519 2 9 0.000000633 0.000001943 -0.000000454 3 9 0.000001275 -0.000000115 0.000000668 4 8 -0.000000387 0.000000001 -0.000000225 5 1 -0.000000386 0.000000099 -0.000000221 6 7 0.000000883 -0.000000109 0.000000527 7 7 0.000000027 -0.000000086 0.000000100 8 7 0.000000399 -0.000000404 0.000000403 9 7 -0.000000300 -0.000000191 -0.000000100 10 7 -0.000000798 -0.000000459 0.000000289 11 6 0.000000432 0.000000203 0.000000107 12 6 0.000000929 -0.000000383 0.000000451 13 6 0.000000320 -0.000000614 0.000000419 14 6 -0.000000050 -0.000000224 0.000000135 15 6 0.000000588 0.000000414 0.000000075 16 6 0.000000336 0.000000881 -0.000000196 17 6 0.000000752 0.000001261 -0.000000200 18 6 0.000001350 0.000001376 0.000000163 19 6 0.000001492 0.000000703 0.000000455 20 6 0.000001092 0.000000276 0.000000360 21 6 0.000000095 -0.000000219 0.000000176 22 6 -0.000000299 -0.000000143 -0.000000115 23 6 -0.000001156 -0.000000023 -0.000000582 24 6 -0.000000717 -0.000000184 -0.000000285 25 6 -0.000000719 -0.000000272 -0.000000257 26 6 -0.000001217 -0.000000190 -0.000000454 27 6 -0.000001160 -0.000000164 -0.000000433 28 6 -0.000000713 -0.000000402 -0.000000110 29 6 -0.000000302 -0.000000599 0.000000185 30 6 -0.000000232 -0.000000341 0.000000109 31 6 -0.000000516 -0.000000820 -0.000000675 32 1 0.000000214 0.000000371 -0.000000011 33 1 0.000001242 -0.000000616 0.000000874 34 1 -0.000000074 0.000000985 -0.000000437 35 1 0.000001486 0.000001558 0.000000114 36 1 0.000000342 -0.000000564 0.000000401 37 1 -0.000001556 0.000000147 -0.000000820 38 1 -0.000001535 -0.000000004 -0.000000763 39 1 -0.000001512 -0.000000182 -0.000000703 40 1 0.000000120 -0.000000706 0.000000324 41 1 0.000000095 -0.000000526 0.000000259 42 1 0.000000597 -0.000000819 0.000000627 43 1 -0.000000130 -0.000000963 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000048 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= 1.59D-11 DEPred=-2.10D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.66452843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.01188 -0.01188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D5 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 0.00000 -0.00000 0.00000 0.00000 3.13482 D18 -3.12942 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0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 0.00000 0.00000 -0.00000 -0.00000 2.86129 D38 1.55269 0.00000 0.00000 -0.00000 -0.00000 1.55269 D39 -0.03782 0.00000 -0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 0.00001 0.00001 2.44999 D42 -0.07580 -0.00000 -0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00001 -0.00001 0.10077 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85102 -0.00000 0.00000 -0.00001 -0.00001 -2.85103 D48 0.30503 -0.00000 0.00000 -0.00001 -0.00001 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00001 -0.00001 -0.25557 D50 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32411 -0.00000 0.00000 -0.00001 -0.00001 2.32409 D52 -0.80303 -0.00000 0.00000 -0.00001 -0.00001 -0.80304 D53 0.02727 0.00000 -0.00000 0.00002 0.00001 0.02729 D54 3.04039 0.00000 -0.00000 0.00001 0.00001 3.04041 D55 -2.52423 0.00000 -0.00000 0.00001 0.00001 -2.52422 D56 0.48889 0.00000 -0.00000 0.00001 0.00001 0.48890 D57 1.18736 0.00000 -0.00000 0.00002 0.00002 1.18738 D58 -2.08270 0.00000 -0.00000 0.00001 0.00001 -2.08269 D59 -0.21596 0.00000 -0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85011 0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 -0.00000 0.00003 0.00002 -0.08938 D76 3.02495 0.00000 -0.00000 0.00002 0.00002 3.02497 D77 1.24998 0.00000 -0.00000 0.00002 0.00002 1.25000 D78 -1.91885 0.00000 -0.00000 0.00002 0.00002 -1.91883 D79 -2.68623 0.00000 -0.00000 0.00002 0.00002 -2.68621 D80 0.42812 0.00000 -0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D86 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D87 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00358 D88 3.13799 0.00000 0.00000 0.00001 0.00001 3.13800 D89 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.008817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274834 7.320910 2 9 0 -1.123059 7.876806 3.772118 3 9 0 3.835511 9.718890 3.966027 4 8 0 3.139508 5.676844 4.877744 5 1 0 3.375747 5.429608 3.957690 6 7 0 5.315259 7.409268 0.968791 7 7 0 4.492609 6.003541 2.517639 8 7 0 4.995973 7.113672 3.109384 9 7 0 2.017743 7.547260 8.472104 10 7 0 -0.450954 9.375545 15.436310 11 6 0 4.704420 6.230973 1.235749 12 6 0 5.476667 7.937739 2.169079 13 6 0 4.934624 7.259118 4.554449 14 6 0 3.531352 6.986395 5.059808 15 6 0 2.381321 8.044127 4.921552 16 6 0 1.045418 7.519573 4.568108 17 6 0 0.091972 8.346698 4.105582 18 6 0 0.284466 9.777075 4.191874 19 6 0 1.559831 10.217624 4.181933 20 6 0 2.589999 9.395361 4.385757 21 6 0 3.041199 7.614138 6.291959 22 6 0 2.292249 6.927068 7.364076 23 6 0 1.092783 5.481149 8.897041 24 6 0 1.334490 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668789 26 6 0 0.244985 6.523181 11.605698 27 6 0 -0.115630 7.053175 12.831501 28 6 0 0.219789 8.374862 13.142179 29 6 0 0.916680 9.154822 12.215381 30 6 0 1.272160 8.614035 10.991703 31 6 0 -0.151423 8.928556 14.411426 32 1 0 4.408215 5.522837 0.475165 33 1 0 5.924565 8.892980 2.399442 34 1 0 0.838226 6.466239 4.697956 35 1 0 -0.579178 10.397477 4.425243 36 1 0 3.648577 8.419268 6.691399 37 1 0 0.584087 4.666021 9.389171 38 1 0 -0.022968 5.497312 11.381929 39 1 0 -0.656109 6.448235 13.550084 40 1 0 1.176467 10.179094 12.456434 41 1 0 1.811927 9.211820 10.268418 42 1 0 5.280239 8.255154 4.811201 43 1 0 5.595953 6.520725 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950732 5.293231 0.000000 4 O 2.845951 4.922573 4.201641 0.000000 5 H 3.744693 5.124693 4.313860 0.981547 0.000000 6 N 7.596946 7.037697 4.062935 4.797406 4.076062 7 N 5.585626 6.051328 4.041464 2.740020 1.910635 8 N 5.634112 6.201947 2.977863 2.939053 2.486127 9 N 2.562875 5.662430 5.322122 4.204312 5.168032 10 N 9.352004 11.779275 12.249859 11.749686 12.726852 11 C 6.837591 6.565169 4.513866 4.002517 3.133133 12 C 6.900881 6.791895 3.015778 4.232119 3.728768 13 C 4.671129 6.139145 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618591 2.337415 3.603348 2.806553 3.189200 17 C 4.741178 1.344730 3.989545 4.124540 4.394822 18 C 5.671781 2.401738 3.558695 5.043172 5.339600 19 C 5.857945 3.584031 2.339673 4.857800 5.125713 20 C 5.130548 4.058246 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235873 2.400579 3.214484 22 C 1.743768 5.046632 4.660757 2.909081 3.875541 23 C 1.714927 6.075687 7.056621 4.514657 5.441670 24 C 2.543135 6.206945 6.646978 4.946501 5.920775 25 C 3.989144 7.223055 7.692598 6.401176 7.377799 26 C 4.705533 8.066525 9.026018 7.372917 8.336042 27 C 6.079395 9.152360 10.065494 8.703589 9.673169 28 C 6.767377 9.478889 9.953975 9.170875 10.148370 29 C 6.299370 8.779667 8.768670 8.418920 9.386889 30 C 4.984022 7.642185 7.559867 7.035238 8.002686 31 C 8.196883 10.735229 11.208328 10.596931 11.574288 32 H 7.352852 6.856097 5.488258 4.584326 3.633547 33 H 7.406261 7.251611 2.738698 4.923622 4.573789 34 H 3.017617 2.587184 4.483210 2.439542 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025163 3.327068 4.060254 37 H 2.444614 6.691396 8.094056 5.282510 6.154463 38 H 4.431329 8.048690 9.365104 7.234494 8.165487 39 H 6.775211 9.892800 11.078176 9.497960 10.455022 40 H 7.123122 9.273925 8.908945 9.031075 9.981137 41 H 4.918675 7.252470 6.638685 6.581633 7.521698 42 H 5.266865 6.498082 2.223529 3.351841 3.512731 43 H 4.665762 6.966126 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149522 0.000000 10 N 15.697916 14.237321 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963403 3.794777 3.314530 3.603537 10.970623 16 C 5.585589 4.287879 4.230782 4.023352 11.126615 17 C 6.164492 5.232356 5.153832 4.838823 11.390290 18 C 6.426793 5.895006 5.519402 5.128030 11.275611 19 C 5.684575 5.397181 4.753099 5.074061 11.463567 20 C 4.800757 4.314422 3.553019 4.521193 11.461348 21 C 5.792189 4.352713 3.768341 2.409350 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187171 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983636 8.579285 2.458656 5.385783 26 C 11.816794 10.045156 9.752328 3.743103 4.826376 27 C 13.051638 11.345190 10.984156 4.878498 3.505835 28 C 13.232066 11.694486 11.183000 5.072195 2.591197 29 C 12.201650 10.805741 10.184601 4.220038 3.506213 30 C 10.874598 9.433755 8.845836 2.835891 4.827376 31 C 14.591000 13.099042 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345164 14.520332 34 H 5.902525 4.280465 4.497731 4.099275 11.199924 35 H 7.457939 6.976292 6.602815 5.589706 11.059131 36 H 6.045343 4.895753 4.043623 2.567280 9.705364 37 H 10.040528 8.017697 8.055523 3.346330 7.734263 38 H 11.856884 9.961041 9.810066 4.102910 5.626888 39 H 13.959576 12.182853 11.891049 5.843220 3.488421 40 H 12.520682 11.278816 10.552382 4.848626 3.489105 41 H 10.099782 8.806457 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124141 43 H 4.151366 2.778092 2.083262 5.080776 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143501 2.696360 1.568593 0.000000 16 C 5.114040 5.056301 3.897941 2.589579 1.478079 17 C 5.829829 5.736918 4.983532 3.819726 2.449179 18 C 6.391362 5.868033 5.300522 4.368464 2.816441 19 C 5.870420 4.958937 4.503415 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382393 6.025020 4.833169 4.740235 25 C 10.210790 9.654779 7.302051 6.185060 5.971849 26 C 11.291935 10.882153 8.500260 7.339172 7.180181 27 C 12.584529 12.072426 9.698302 8.585112 8.353683 28 C 12.902374 12.175170 9.860205 8.844151 8.506486 29 C 11.976986 11.099683 8.855927 7.920909 7.521885 30 C 10.613106 9.796629 7.529121 6.552902 6.196915 31 C 14.298763 13.510447 11.216723 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054637 4.431272 34 H 5.195160 5.484129 4.174892 2.766663 2.218302 35 H 7.446411 6.914756 6.345707 5.379090 3.814333 36 H 5.972232 4.901547 2.750712 2.174616 2.208852 37 H 9.268469 9.315107 7.001847 5.728341 5.882284 38 H 11.217461 11.003557 8.619522 7.404038 7.348696 39 H 13.432250 13.013718 10.622395 9.482048 9.285710 40 H 12.407171 11.372997 9.224498 8.393383 7.923648 41 H 9.941885 8.980696 6.798067 5.919337 5.502425 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743639 4.085123 3.663988 2.647630 22 C 3.118186 4.180234 4.713448 4.635756 3.879627 23 C 4.785089 5.671956 6.422379 6.699596 6.157466 24 C 4.860964 5.630484 6.082345 6.238036 5.773444 25 C 6.105725 6.701406 6.967902 7.142114 6.826912 26 C 7.152703 7.720127 8.096552 8.395833 8.116406 27 C 8.357584 8.823716 9.067682 9.361407 9.172614 28 C 8.656088 9.037545 9.059709 9.245404 9.128758 29 C 7.821214 8.191584 8.072394 8.128928 8.010047 30 C 6.520109 6.991636 6.968921 7.001944 6.781274 31 C 10.015416 10.325126 10.263977 10.451441 10.404198 32 H 5.661056 6.307462 6.994125 6.625289 5.796127 33 H 5.513206 6.101514 5.983741 4.897230 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324076 36 H 3.477679 4.397858 4.405509 3.727515 2.718332 37 H 5.621231 6.458009 7.295515 7.673833 7.171087 38 H 7.187429 7.815206 8.373038 8.753659 8.424298 39 H 9.204284 9.662423 9.977072 10.338325 10.159117 40 H 8.325617 8.618035 8.322273 8.283467 8.230925 41 H 5.995395 6.456565 6.291028 6.174180 5.936731 42 H 4.305100 5.236830 5.259045 4.253081 2.952705 43 H 4.680181 5.869721 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010082 6.458027 8.786666 8.608778 9.785540 34 H 2.951543 3.071602 4.320592 4.694550 6.028792 35 H 4.933431 5.378250 6.852935 6.430160 7.136718 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036184 6.089151 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073785 12.194125 12.174535 11.022709 9.774948 34 H 6.933402 8.210291 8.679297 7.984128 6.664275 35 H 8.200509 9.058940 8.984113 8.029198 7.051703 36 H 6.271357 7.330506 7.305554 6.206342 4.917103 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740912 9.748214 8.641292 7.375099 43 H 8.490016 9.696158 9.919909 8.982801 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069454 5.609527 6.086303 0.000000 35 H 10.102700 8.014944 6.976106 4.187844 0.000000 36 H 8.619640 6.899850 4.881128 3.960581 5.188708 37 H 6.628214 9.737433 9.759313 5.031190 7.670942 38 H 4.579060 11.772576 11.295520 6.808521 8.527395 39 H 2.673688 14.051949 13.176451 8.977390 9.943096 40 H 2.673785 13.254272 11.195606 8.607768 8.223746 41 H 4.593418 10.782259 8.884606 6.286203 6.423851 42 H 11.050825 5.198768 2.576540 4.790043 6.250702 43 H 11.275520 4.796830 3.545795 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882801 10.717894 8.887748 43 H 3.195254 6.906438 8.553789 10.580852 9.396914 41 42 43 41 H 0.000000 42 H 6.536483 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814080211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2552 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2463 1664. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000998 0.000000200 -0.000000543 2 9 0.000000403 0.000001803 -0.000000570 3 9 0.000001513 0.000000026 0.000000641 4 8 -0.000000442 0.000000034 -0.000000207 5 1 -0.000000360 0.000000085 -0.000000231 6 7 0.000000877 -0.000000061 0.000000545 7 7 0.000000100 -0.000000199 0.000000038 8 7 0.000000519 -0.000000197 0.000000351 9 7 -0.000000118 -0.000000342 -0.000000109 10 7 -0.000000530 -0.000000813 -0.000000412 11 6 0.000000378 0.000000049 0.000000076 12 6 0.000000878 -0.000000364 0.000000627 13 6 0.000000185 -0.000000656 0.000000412 14 6 0.000000107 -0.000000133 0.000000122 15 6 0.000000187 0.000000062 0.000000148 16 6 0.000000414 0.000000940 -0.000000160 17 6 0.000001154 0.000001443 -0.000000030 18 6 0.000001138 0.000001123 0.000000056 19 6 0.000001357 0.000001048 0.000000289 20 6 0.000001132 0.000000149 0.000000662 21 6 0.000000045 -0.000000240 0.000000151 22 6 -0.000000328 -0.000000122 -0.000000138 23 6 -0.000001154 0.000000007 -0.000000609 24 6 -0.000000790 -0.000000065 -0.000000253 25 6 -0.000000732 -0.000000210 -0.000000247 26 6 -0.000001182 -0.000000134 -0.000000547 27 6 -0.000001165 -0.000000211 -0.000000470 28 6 -0.000000704 -0.000000480 -0.000000117 29 6 -0.000000216 -0.000000557 0.000000133 30 6 -0.000000264 -0.000000520 0.000000018 31 6 -0.000000808 -0.000000354 0.000000234 32 1 0.000000246 0.000000367 -0.000000043 33 1 0.000001210 -0.000000629 0.000000851 34 1 -0.000000076 0.000001057 -0.000000442 35 1 0.000001550 0.000001569 0.000000073 36 1 0.000000370 -0.000000526 0.000000385 37 1 -0.000001575 0.000000103 -0.000000805 38 1 -0.000001583 -0.000000032 -0.000000783 39 1 -0.000001535 -0.000000180 -0.000000685 40 1 0.000000157 -0.000000699 0.000000360 41 1 0.000000120 -0.000000507 0.000000250 42 1 0.000000608 -0.000000821 0.000000632 43 1 -0.000000087 -0.000001014 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000078 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.41D-11 DEPred=-1.01D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.25078434D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05321 0.94679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 0.00000 2.61406 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 -0.00000 1.97120 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-0.00000 3.04040 D55 -2.52422 -0.00000 -0.00001 0.00001 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00001 0.00001 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00002 0.00001 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00001 0.00001 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00001 0.00001 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00001 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00001 -0.00001 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00002 0.00002 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00002 0.00002 -0.00000 3.02497 D77 1.25000 -0.00000 -0.00002 0.00002 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00002 0.00002 -0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00002 0.00002 -0.00000 -2.68621 D80 0.42815 -0.00000 -0.00002 0.00002 -0.00000 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00000 -0.00001 -0.00001 3.13885 D86 -0.00275 -0.00000 -0.00000 -0.00001 -0.00001 -0.00276 D87 -0.00358 -0.00000 -0.00000 -0.00001 -0.00001 -0.00360 D88 3.13800 -0.00000 -0.00001 -0.00001 -0.00001 3.13798 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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=-1.200727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736380 5.274836 7.320910 2 9 0 -1.123059 7.876796 3.772110 3 9 0 3.835506 9.718892 3.966028 4 8 0 3.139510 5.676844 4.877746 5 1 0 3.375751 5.429608 3.957692 6 7 0 5.315259 7.409270 0.968792 7 7 0 4.492613 6.003541 2.517641 8 7 0 4.995974 7.113675 3.109386 9 7 0 2.017742 7.547261 8.472104 10 7 0 -0.450947 9.375543 15.436314 11 6 0 4.704423 6.230974 1.235751 12 6 0 5.476665 7.937743 2.169080 13 6 0 4.934623 7.259122 4.554451 14 6 0 3.531352 6.986397 5.059809 15 6 0 2.381318 8.044126 4.921551 16 6 0 1.045417 7.519569 4.568106 17 6 0 0.091970 8.346691 4.105576 18 6 0 0.284461 9.777069 4.191867 19 6 0 1.559825 10.217621 4.181927 20 6 0 2.589994 9.395360 4.385755 21 6 0 3.041196 7.614140 6.291959 22 6 0 2.292248 6.927069 7.364076 23 6 0 1.092783 5.481150 8.897042 24 6 0 1.334489 6.743302 9.357974 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244972 6.523187 11.605693 27 6 0 -0.115641 7.053179 12.831496 28 6 0 0.219792 8.374861 13.142181 29 6 0 0.916696 9.154817 12.215388 30 6 0 1.272174 8.614030 10.991710 31 6 0 -0.151417 8.928555 14.411429 32 1 0 4.408221 5.522836 0.475167 33 1 0 5.924560 8.892985 2.399443 34 1 0 0.838228 6.466235 4.697955 35 1 0 -0.579185 10.397469 4.425232 36 1 0 3.648572 8.419271 6.691398 37 1 0 0.584088 4.666021 9.389172 38 1 0 -0.022993 5.497322 11.381918 39 1 0 -0.656130 6.448243 13.550076 40 1 0 1.176494 10.179085 12.456447 41 1 0 1.811950 9.211812 10.268429 42 1 0 5.280236 8.255158 4.811202 43 1 0 5.595954 6.520731 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981547 0.000000 6 N 7.596946 7.037693 4.062936 4.797405 4.076061 7 N 5.585627 6.051326 4.041466 2.740020 1.910635 8 N 5.634112 6.201945 2.977865 2.939053 2.486126 9 N 2.562875 5.662435 5.322121 4.204312 5.168032 10 N 9.352004 11.779288 12.249858 11.749686 12.726852 11 C 6.837591 6.565166 4.513868 4.002516 3.133133 12 C 6.900881 6.791891 3.015778 4.232118 3.728768 13 C 4.671129 6.139145 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603348 2.806553 3.189200 17 C 4.741177 1.344730 3.989545 4.124540 4.394822 18 C 5.671780 2.401738 3.558695 5.043172 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058246 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235872 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514657 5.441670 24 C 2.543135 6.206950 6.646977 4.946501 5.920775 25 C 3.989144 7.223062 7.692597 6.401176 7.377799 26 C 4.705533 8.066522 9.026015 7.372918 8.336042 27 C 6.079395 9.152361 10.065491 8.703589 9.673169 28 C 6.767377 9.478900 9.953973 9.170874 10.148370 29 C 6.299370 8.779686 8.768670 8.418919 9.386889 30 C 4.984022 7.642203 7.559867 7.035237 8.002686 31 C 8.196883 10.735240 11.208327 10.596931 11.574288 32 H 7.352852 6.856094 5.488260 4.584325 3.633547 33 H 7.406261 7.251607 2.738697 4.923621 4.573789 34 H 3.017616 2.587183 4.483211 2.439542 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025161 3.327068 4.060254 37 H 2.444614 6.691399 8.094055 5.282510 6.154463 38 H 4.431329 8.048678 9.365100 7.234495 8.165487 39 H 6.775211 9.892795 11.078173 9.497960 10.455023 40 H 7.123122 9.273951 8.908947 9.031075 9.981136 41 H 4.918674 7.252497 6.638687 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966126 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963402 3.794777 3.314530 3.603538 10.970626 16 C 5.585586 4.287879 4.230782 4.023355 11.126621 17 C 6.164488 5.232355 5.153831 4.838828 11.390299 18 C 6.426789 5.895005 5.519401 5.128034 11.275622 19 C 5.684572 5.397181 4.753098 5.074064 11.463574 20 C 4.800756 4.314423 3.553019 4.521193 11.461351 21 C 5.792188 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251792 1.377661 6.860226 25 C 10.640516 8.983636 8.579284 2.458656 5.385783 26 C 11.816793 10.045156 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984157 4.878498 3.505835 28 C 13.232065 11.694486 11.182999 5.072195 2.591197 29 C 12.201649 10.805741 10.184599 4.220038 3.506213 30 C 10.874597 9.433754 8.845834 2.835891 4.827376 31 C 14.590999 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345163 14.520329 34 H 5.902523 4.280465 4.497731 4.099277 11.199929 35 H 7.457934 6.976291 6.602814 5.589712 11.059145 36 H 6.045343 4.895754 4.043623 2.567280 9.705363 37 H 10.040527 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891050 5.843220 3.488421 40 H 12.520681 11.278815 10.552379 4.848626 3.489105 41 H 10.099781 8.806456 8.111232 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124138 43 H 4.151366 2.778091 2.083262 5.080775 12.382845 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478079 17 C 5.829827 5.736915 4.983531 3.819726 2.449178 18 C 6.391360 5.868030 5.300522 4.368464 2.816441 19 C 5.870418 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654778 7.302050 6.185060 5.971851 26 C 11.291935 10.882152 8.500261 7.339172 7.180179 27 C 12.584528 12.072426 9.698302 8.585112 8.353682 28 C 12.902374 12.175168 9.860203 8.844150 8.506487 29 C 11.976986 11.099680 8.855923 7.920909 7.521889 30 C 10.613106 9.796627 7.529117 6.552902 6.196920 31 C 14.298763 13.510445 11.216721 10.236580 9.861782 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446408 6.914752 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003558 8.619525 7.404038 7.348692 39 H 13.432250 13.013718 10.622397 9.482048 9.285708 40 H 12.407170 11.372994 9.224492 8.393382 7.923654 41 H 9.941885 8.980693 6.798061 5.919336 5.502433 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085124 3.663988 2.647630 22 C 3.118187 4.180235 4.713451 4.635757 3.879627 23 C 4.785090 5.671957 6.422381 6.699597 6.157466 24 C 4.860966 5.630488 6.082348 6.238039 5.773444 25 C 6.105728 6.701411 6.967907 7.142118 6.826913 26 C 7.152700 7.720125 8.096550 8.395831 8.116404 27 C 8.357583 8.823716 9.067682 9.361406 9.172612 28 C 8.656093 9.037553 9.059718 9.245409 9.128760 29 C 7.821224 8.191599 8.072411 8.128940 8.010053 30 C 6.520119 6.991651 6.968938 7.001956 6.781280 31 C 10.015421 10.325135 10.263986 10.451447 10.404200 32 H 5.661054 6.307459 6.994122 6.625288 5.796127 33 H 5.513203 6.101511 5.983737 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727515 2.718332 37 H 5.621232 6.458011 7.295517 7.673834 7.171087 38 H 7.187421 7.815195 8.373028 8.753651 8.424293 39 H 9.204281 9.662419 9.977067 10.338321 10.159114 40 H 8.325631 8.618057 8.322296 8.283483 8.230934 41 H 5.995411 6.456588 6.291053 6.174198 5.936741 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071603 4.320593 4.694552 6.028795 35 H 4.933432 5.378252 6.852937 6.430165 7.136725 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207073 7.351744 43 H 3.058583 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642955 12.775556 11.401225 33 H 11.073785 12.194124 12.174533 11.022706 9.774946 34 H 6.933400 8.210290 8.679301 7.984137 6.664284 35 H 8.200507 9.058941 8.984125 8.029220 7.051724 36 H 6.271357 7.330506 7.305553 6.206339 4.917101 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740912 9.748212 8.641288 7.375095 43 H 8.490019 9.696159 9.919906 8.982794 7.668589 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069459 5.609526 6.086300 0.000000 35 H 10.102713 8.014941 6.976102 4.187844 0.000000 36 H 8.619638 6.899850 4.881128 3.960582 5.188709 37 H 6.628214 9.737433 9.759313 5.031191 7.670945 38 H 4.579060 11.772575 11.295521 6.808514 8.527383 39 H 2.673688 14.051948 13.176451 8.977387 9.943091 40 H 2.673785 13.254273 11.195603 8.607780 8.223777 41 H 4.593419 10.782260 8.884602 6.286216 6.423882 42 H 11.050823 5.198768 2.576540 4.790043 6.250703 43 H 11.275517 4.796829 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882805 10.717896 8.887742 43 H 3.195255 6.906438 8.553796 10.580856 9.396904 41 42 43 41 H 0.000000 42 H 6.536476 0.000000 43 H 7.011935 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813124578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3400 2654. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000064 -0.000000493 2 9 0.000000614 0.000001884 -0.000000475 3 9 0.000001341 -0.000000081 0.000000654 4 8 -0.000000457 0.000000001 -0.000000218 5 1 -0.000000373 0.000000109 -0.000000221 6 7 0.000000907 -0.000000060 0.000000412 7 7 0.000000098 -0.000000021 0.000000031 8 7 0.000000443 -0.000000362 0.000000305 9 7 -0.000000250 -0.000000277 0.000000033 10 7 -0.000000611 -0.000000736 -0.000000316 11 6 0.000000322 0.000000010 0.000000207 12 6 0.000000912 -0.000000383 0.000000740 13 6 0.000000209 -0.000000645 0.000000370 14 6 0.000000141 -0.000000144 0.000000066 15 6 0.000000483 0.000000180 0.000000152 16 6 0.000000346 0.000000912 -0.000000208 17 6 0.000000712 0.000001430 -0.000000170 18 6 0.000001270 0.000001214 0.000000104 19 6 0.000001416 0.000000828 0.000000380 20 6 0.000001186 0.000000395 0.000000485 21 6 0.000000121 -0.000000224 0.000000130 22 6 -0.000000370 -0.000000130 -0.000000107 23 6 -0.000001128 0.000000078 -0.000000587 24 6 -0.000000752 -0.000000138 -0.000000330 25 6 -0.000000719 -0.000000235 -0.000000262 26 6 -0.000001130 -0.000000159 -0.000000535 27 6 -0.000001137 -0.000000230 -0.000000453 28 6 -0.000000713 -0.000000458 -0.000000143 29 6 -0.000000273 -0.000000528 0.000000106 30 6 -0.000000294 -0.000000500 0.000000016 31 6 -0.000000745 -0.000000436 0.000000134 32 1 0.000000227 0.000000372 -0.000000067 33 1 0.000001250 -0.000000597 0.000000854 34 1 -0.000000089 0.000000918 -0.000000431 35 1 0.000001534 0.000001559 0.000000119 36 1 0.000000390 -0.000000521 0.000000405 37 1 -0.000001549 0.000000132 -0.000000830 38 1 -0.000001521 -0.000000040 -0.000000749 39 1 -0.000001495 -0.000000200 -0.000000666 40 1 0.000000098 -0.000000680 0.000000330 41 1 0.000000079 -0.000000494 0.000000240 42 1 0.000000604 -0.000000816 0.000000637 43 1 -0.000000100 -0.000000994 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000650 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 0.000000042 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= -1.73D-11 DEPred=-1.20D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.55896499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41812 0.58188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 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-2.52422 0.00000 0.00000 -0.00001 -0.00001 -2.52423 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00001 0.48889 D57 1.18738 0.00000 0.00000 -0.00002 -0.00001 1.18736 D58 -2.08269 0.00000 0.00000 -0.00001 -0.00001 -2.08270 D59 -0.21595 0.00000 0.00000 -0.00001 -0.00001 -0.21596 D60 -2.56736 0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13289 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85011 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00001 0.00001 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 -0.00003 -0.00002 -0.08941 D76 3.02497 0.00000 0.00000 -0.00002 -0.00002 3.02494 D77 1.25000 0.00000 0.00000 -0.00002 -0.00002 1.24998 D78 -1.91883 0.00000 0.00000 -0.00002 -0.00002 -1.91885 D79 -2.68621 0.00000 0.00000 -0.00002 -0.00002 -2.68623 D80 0.42814 0.00000 0.00000 -0.00002 -0.00002 0.42812 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00001 0.00001 0.00001 3.13886 D86 -0.00276 0.00000 0.00001 0.00000 0.00001 -0.00275 D87 -0.00360 0.00000 0.00001 0.00000 0.00001 -0.00358 D88 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.171956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736335 5.274851 7.320897 2 9 0 -1.123052 7.876778 3.772051 3 9 0 3.835505 9.718899 3.966046 4 8 0 3.139505 5.676848 4.877750 5 1 0 3.375755 5.429609 3.957700 6 7 0 5.315274 7.409272 0.968808 7 7 0 4.492631 6.003539 2.517655 8 7 0 4.995979 7.113678 3.109401 9 7 0 2.017730 7.547265 8.472105 10 7 0 -0.450889 9.375525 15.436345 11 6 0 4.704447 6.230971 1.235766 12 6 0 5.476669 7.937748 2.169097 13 6 0 4.934618 7.259127 4.554465 14 6 0 3.531344 6.986401 5.059813 15 6 0 2.381307 8.044128 4.921544 16 6 0 1.045413 7.519565 4.568083 17 6 0 0.091971 8.346681 4.105532 18 6 0 0.284455 9.777059 4.191816 19 6 0 1.559817 10.217619 4.181896 20 6 0 2.589986 9.395362 4.385748 21 6 0 3.041176 7.614146 6.291957 22 6 0 2.292224 6.927077 7.364072 23 6 0 1.092745 5.481163 8.897032 24 6 0 1.334470 6.743309 9.357972 25 6 0 0.942927 7.293603 10.668794 26 6 0 0.244975 6.523186 11.605701 27 6 0 -0.115622 7.053175 12.831511 28 6 0 0.219819 8.374854 13.142199 29 6 0 0.916715 9.154812 12.215402 30 6 0 1.272177 8.614029 10.991716 31 6 0 -0.151373 8.928542 14.411454 32 1 0 4.408255 5.522829 0.475181 33 1 0 5.924554 8.892995 2.399460 34 1 0 0.838225 6.466231 4.697935 35 1 0 -0.579198 10.397458 4.425161 36 1 0 3.648548 8.419280 6.691398 37 1 0 0.584041 4.666037 9.389158 38 1 0 -0.022995 5.497323 11.381925 39 1 0 -0.656105 6.448236 13.550094 40 1 0 1.176519 10.179077 12.456462 41 1 0 1.811948 9.211813 10.268433 42 1 0 5.280229 8.255164 4.811218 43 1 0 5.595946 6.520736 5.014248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247898 0.000000 3 F 5.950723 5.293235 0.000000 4 O 2.845954 4.922566 4.201642 0.000000 5 H 3.744696 5.124682 4.313867 0.981546 0.000000 6 N 7.596946 7.037667 4.062946 4.797404 4.076060 7 N 5.585633 6.051316 4.041479 2.740023 1.910638 8 N 5.634116 6.201933 2.977872 2.939053 2.486126 9 N 2.562875 5.662473 5.322112 4.204311 5.168032 10 N 9.352004 11.779381 12.249851 11.749684 12.726852 11 C 6.837593 6.565148 4.513883 4.002517 3.133134 12 C 6.900882 6.791869 3.015782 4.232116 3.728767 13 C 4.671136 6.139139 2.757674 2.414653 2.476554 14 C 3.356182 4.910652 2.958951 1.378990 1.913756 15 C 3.720455 3.691865 2.415062 2.486121 2.958654 16 C 3.618577 2.337415 3.603351 2.806550 3.189197 17 C 4.741165 1.344730 3.989548 4.124535 4.394815 18 C 5.671771 2.401738 3.558696 5.043169 5.339595 19 C 5.857938 3.584033 2.339673 4.857800 5.125713 20 C 5.130539 4.058247 1.353568 3.790961 4.065447 21 C 2.869430 4.874392 3.235863 2.400578 3.214483 22 C 1.743768 5.046648 4.660747 2.909081 3.875541 23 C 1.714927 6.075703 7.056611 4.514659 5.441672 24 C 2.543135 6.206986 6.646968 4.946501 5.920776 25 C 3.989144 7.223118 7.692588 6.401176 7.377799 26 C 4.705533 8.066585 9.026008 7.372918 8.336043 27 C 6.079395 9.152435 10.065484 8.703588 9.673170 28 C 6.767377 9.478980 9.953965 9.170873 10.148370 29 C 6.299369 8.779761 8.768661 8.418918 9.386888 30 C 4.984022 7.642267 7.559857 7.035235 8.002685 31 C 8.196883 10.735328 11.208319 10.596929 11.574288 32 H 7.352855 6.856076 5.488277 4.584327 3.633549 33 H 7.406260 7.251582 2.738692 4.923618 4.573787 34 H 3.017602 2.587182 4.483214 2.439539 2.839295 35 H 6.323613 2.660104 4.490082 6.026420 6.367079 36 H 3.733666 5.620058 3.025146 3.327068 4.060253 37 H 2.444614 6.691407 8.094046 5.282513 6.154466 38 H 4.431330 8.048734 9.365094 7.234496 8.165489 39 H 6.775212 9.892871 11.078166 9.497960 10.455024 40 H 7.123121 9.274029 8.908936 9.031072 9.981135 41 H 4.918674 7.252553 6.638675 6.581630 7.521696 42 H 5.266872 6.498080 2.223525 3.351841 3.512730 43 H 4.665775 6.966120 3.798174 2.600939 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197091 6.630513 6.149518 0.000000 10 N 15.697911 14.237318 13.665207 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431207 12 C 1.321373 2.197951 1.339525 7.200323 14.602158 13 C 3.608930 2.433197 1.453661 4.892767 12.324696 14 C 4.483029 2.890097 2.442430 3.774829 11.368311 15 C 4.963398 3.794783 3.314530 3.603547 10.970643 16 C 5.585575 4.287879 4.230777 4.023376 11.126663 17 C 6.164468 5.232350 5.153821 4.838861 11.390370 18 C 6.426767 5.895000 5.519392 5.128070 11.275699 19 C 5.684558 5.397181 4.753094 5.074088 11.463624 20 C 4.800752 4.314429 3.553020 4.521201 11.461370 21 C 5.792185 4.352716 3.768340 2.409349 9.945693 22 C 7.090186 5.402080 5.044535 1.299122 8.870240 23 C 9.187169 7.247658 7.169171 2.303245 7.766047 24 C 9.309585 7.570414 7.251790 1.377661 6.860226 25 C 10.640513 8.983637 8.579280 2.458656 5.385783 26 C 11.816791 10.045158 9.752325 3.743103 4.826375 27 C 13.051634 11.345191 10.984151 4.878498 3.505835 28 C 13.232061 11.694485 11.182992 5.072195 2.591197 29 C 12.201644 10.805739 10.184591 4.220037 3.506212 30 C 10.874592 9.433753 8.845827 2.835891 4.827376 31 C 14.590995 13.099041 12.550911 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195399 33 H 2.149284 3.226969 2.128905 7.345154 14.520312 34 H 5.902515 4.280466 4.497727 4.099296 11.199967 35 H 7.457910 6.976285 6.602805 5.589758 11.059249 36 H 6.045339 4.895755 4.043621 2.567274 9.705353 37 H 10.040527 8.017702 8.055526 3.346330 7.734263 38 H 11.856882 9.961045 9.810064 4.102910 5.626888 39 H 13.959574 12.182855 11.891044 5.843220 3.488421 40 H 12.520675 11.278813 10.552370 4.848626 3.489105 41 H 10.099775 8.806455 8.111225 2.457613 5.643983 42 H 3.934574 3.309162 2.068808 4.954505 12.124118 43 H 4.151367 2.778088 2.083262 5.080765 12.382816 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611869 1.516224 0.000000 15 C 4.719055 4.143494 2.696362 1.568595 0.000000 16 C 5.114034 5.056287 3.897939 2.589578 1.478078 17 C 5.829814 5.736896 4.983527 3.819725 2.449178 18 C 6.391347 5.868010 5.300520 4.368464 2.816442 19 C 5.870412 4.958921 4.503417 3.885669 2.438439 20 C 4.940314 3.920602 3.176361 2.672754 1.468488 21 C 5.499520 4.799408 2.594232 1.467142 1.580615 22 C 6.622652 6.176561 3.871226 2.616972 2.687319 23 C 8.503035 8.397542 6.064572 4.789233 4.902417 24 C 8.808488 8.382387 6.025015 4.833168 4.740242 25 C 10.210791 9.654771 7.302042 6.185058 5.971860 26 C 11.291937 10.882146 8.500252 7.339171 7.180191 27 C 12.584530 12.072418 9.698291 8.585110 8.353696 28 C 12.902374 12.175159 9.860190 8.844148 8.506502 29 C 11.976985 11.099670 8.855909 7.920906 7.521903 30 C 10.613106 9.796618 7.529106 6.552899 6.196931 31 C 14.298764 13.510435 11.216706 10.236577 9.861798 32 H 1.080594 3.137306 4.464565 4.891816 5.498691 33 H 3.151066 1.079891 2.879851 4.054631 4.431261 34 H 5.195155 5.484118 4.174890 2.766662 2.218302 35 H 7.446393 6.914732 6.345708 5.379093 3.814334 36 H 5.972231 4.901542 2.750712 2.174615 2.208851 37 H 9.268472 9.315105 7.001849 5.728343 5.882282 38 H 11.217464 11.003553 8.619518 7.404038 7.348701 39 H 13.432252 13.013710 10.622385 9.482047 9.285721 40 H 12.407169 11.372983 9.224477 8.393378 7.923668 41 H 9.941884 8.980683 6.798050 5.919333 5.502443 42 H 4.148824 2.668360 1.085107 2.174893 2.908686 43 H 3.893027 3.180729 1.092692 2.116956 3.558542 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445848 0.000000 19 C 2.773670 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638894 3.743644 4.085132 3.663994 2.647628 22 C 3.118194 4.180247 4.713464 4.635766 3.879627 23 C 4.785094 5.671967 6.422392 6.699603 6.157464 24 C 4.860984 5.630517 6.082380 6.238058 5.773449 25 C 6.105755 6.701456 6.967955 7.142148 6.826922 26 C 7.152730 7.720173 8.096601 8.395863 8.116415 27 C 8.357618 8.823773 9.067742 9.361445 9.172627 28 C 8.656130 9.037615 9.059785 9.245453 9.128776 29 C 7.821259 8.191658 8.072477 8.128983 8.010068 30 C 6.520149 6.991702 6.968994 7.001992 6.781292 31 C 10.015462 10.325202 10.264060 10.451495 10.404218 32 H 5.661052 6.307448 6.994110 6.625283 5.796132 33 H 5.513189 6.101489 5.983713 4.897206 3.913701 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307877 2.181356 1.088687 2.160302 3.324075 36 H 3.477681 4.397864 4.405519 3.727521 2.718329 37 H 5.621232 6.458016 7.295524 7.673837 7.171084 38 H 7.187448 7.815238 8.373072 8.753680 8.424303 39 H 9.204316 9.662477 9.977128 10.338360 10.159128 40 H 8.325667 8.618118 8.322366 8.283529 8.230950 41 H 5.995437 6.456634 6.291106 6.174233 5.936752 42 H 4.305100 5.236830 5.259048 4.253085 2.952708 43 H 4.680179 5.869717 6.284264 5.536252 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102852 4.727132 3.023477 2.507537 1.399454 27 C 7.283257 5.975493 4.405849 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120240 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621262 5.702689 4.228241 32 H 6.330671 7.342091 9.051072 9.478485 10.911182 33 H 5.010075 6.458020 8.786661 8.608769 9.785528 34 H 2.951544 3.071608 4.320596 4.694568 6.028820 35 H 4.933443 5.378271 6.852954 6.430206 7.136788 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228595 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148379 6.474873 6.207068 7.351734 43 H 3.058584 4.074477 6.036186 6.089142 7.363546 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925690 13.247125 13.642960 12.775560 11.401229 33 H 11.073774 12.194112 12.174519 11.022691 9.774932 34 H 6.933428 8.210322 8.679335 7.984168 6.664311 35 H 8.200573 9.059021 8.984214 8.029308 7.051798 36 H 6.271352 7.330499 7.305545 6.206331 4.917093 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632411 9.740898 9.748195 8.641271 7.375081 43 H 8.490003 9.696139 9.919883 8.982772 7.668571 31 32 33 34 35 31 C 0.000000 32 H 15.053531 0.000000 33 H 13.461284 4.166536 0.000000 34 H 10.069495 5.609525 6.086289 0.000000 35 H 10.102811 8.014926 6.976078 4.187844 0.000000 36 H 8.619629 6.899850 4.881121 3.960582 5.188723 37 H 6.628215 9.737437 9.759310 5.031191 7.670957 38 H 4.579060 11.772582 11.295513 6.808539 8.527441 39 H 2.673688 14.051956 13.176439 8.977420 9.943172 40 H 2.673786 13.254277 11.195586 8.607811 8.223870 41 H 4.593419 10.782263 8.884588 6.286239 6.423952 42 H 11.050804 5.198769 2.576540 4.790043 6.250708 43 H 11.275491 4.796827 3.545801 4.768536 7.314943 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634690 2.242911 0.000000 39 H 8.334072 4.693355 2.450718 0.000000 40 H 6.514889 6.336639 4.950988 4.298106 0.000000 41 H 4.098340 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476199 8.882796 10.717882 8.887724 43 H 3.195256 6.906442 8.553782 10.580835 9.396880 41 42 43 41 H 0.000000 42 H 6.536463 0.000000 43 H 7.011918 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203049 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4805727898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000028 0.000017 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2450. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3179 1135. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000915 0.000000082 -0.000000488 2 9 0.000000744 0.000001984 -0.000000401 3 9 0.000001074 -0.000000184 0.000000754 4 8 -0.000000386 0.000000017 -0.000000222 5 1 -0.000000385 0.000000098 -0.000000217 6 7 0.000000848 -0.000000165 0.000000505 7 7 0.000000026 -0.000000038 0.000000092 8 7 0.000000371 -0.000000482 0.000000456 9 7 -0.000000369 -0.000000118 -0.000000105 10 7 -0.000000847 -0.000000411 0.000000349 11 6 0.000000454 0.000000286 0.000000126 12 6 0.000000945 -0.000000419 0.000000412 13 6 0.000000277 -0.000000621 0.000000423 14 6 -0.000000020 -0.000000201 0.000000101 15 6 0.000000771 0.000000593 0.000000096 16 6 0.000000348 0.000000868 -0.000000220 17 6 0.000000479 0.000001280 -0.000000305 18 6 0.000001378 0.000001408 0.000000189 19 6 0.000001675 0.000000522 0.000000546 20 6 0.000001126 0.000000378 0.000000161 21 6 0.000000120 -0.000000238 0.000000176 22 6 -0.000000291 -0.000000181 -0.000000139 23 6 -0.000001152 -0.000000016 -0.000000574 24 6 -0.000000719 -0.000000263 -0.000000245 25 6 -0.000000702 -0.000000277 -0.000000250 26 6 -0.000001230 -0.000000211 -0.000000441 27 6 -0.000001167 -0.000000227 -0.000000477 28 6 -0.000000706 -0.000000386 -0.000000149 29 6 -0.000000283 -0.000000585 0.000000132 30 6 -0.000000214 -0.000000322 0.000000129 31 6 -0.000000498 -0.000000830 -0.000000657 32 1 0.000000198 0.000000373 -0.000000010 33 1 0.000001271 -0.000000574 0.000000889 34 1 -0.000000103 0.000000883 -0.000000430 35 1 0.000001468 0.000001564 0.000000131 36 1 0.000000333 -0.000000579 0.000000400 37 1 -0.000001539 0.000000162 -0.000000826 38 1 -0.000001534 0.000000020 -0.000000760 39 1 -0.000001530 -0.000000181 -0.000000701 40 1 0.000000118 -0.000000701 0.000000323 41 1 0.000000102 -0.000000532 0.000000266 42 1 0.000000599 -0.000000814 0.000000622 43 1 -0.000000134 -0.000000961 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000075 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= 4.37D-11 DEPred=-1.17D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.63163597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86305 0.13695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90194 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 0.00000 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2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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3.04041 D55 -2.52423 0.00000 0.00000 0.00001 0.00001 -2.52421 D56 0.48889 0.00000 0.00000 0.00001 0.00001 0.48890 D57 1.18736 0.00000 0.00000 0.00002 0.00003 1.18739 D58 -2.08270 0.00000 0.00000 0.00002 0.00002 -2.08268 D59 -0.21596 0.00000 0.00000 0.00001 0.00001 -0.21595 D60 -2.56737 0.00000 0.00000 0.00001 0.00001 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13289 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85011 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00001 -0.00001 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00001 -0.00001 -0.23946 D75 -0.08941 0.00000 0.00000 0.00004 0.00005 -0.08936 D76 3.02494 0.00000 0.00000 0.00004 0.00005 3.02499 D77 1.24998 0.00000 0.00000 0.00004 0.00004 1.25002 D78 -1.91885 0.00000 0.00000 0.00004 0.00004 -1.91881 D79 -2.68623 0.00000 0.00000 0.00004 0.00004 -2.68619 D80 0.42812 0.00000 0.00000 0.00004 0.00004 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13557 D83 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D86 -0.00275 -0.00000 -0.00000 0.00000 0.00000 -0.00275 D87 -0.00358 -0.00000 -0.00000 0.00001 0.00000 -0.00358 D88 3.13799 0.00000 -0.00000 0.00001 0.00001 3.13800 D89 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00001 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.590462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736418 5.274820 7.320921 2 9 0 -1.123064 7.876827 3.772170 3 9 0 3.835517 9.718884 3.966019 4 8 0 3.139511 5.676839 4.877739 5 1 0 3.375741 5.429608 3.957682 6 7 0 5.315244 7.409268 0.968776 7 7 0 4.492589 6.003543 2.517624 8 7 0 4.995967 7.113668 3.109370 9 7 0 2.017755 7.547254 8.472104 10 7 0 -0.451008 9.375564 15.436280 11 6 0 4.704396 6.230978 1.235734 12 6 0 5.476663 7.937734 2.169065 13 6 0 4.934629 7.259110 4.554437 14 6 0 3.531360 6.986389 5.059805 15 6 0 2.381332 8.044125 4.921561 16 6 0 1.045422 7.519579 4.568130 17 6 0 0.091974 8.346711 4.105620 18 6 0 0.284476 9.777087 4.191919 19 6 0 1.559843 10.217629 4.181962 20 6 0 2.590010 9.395360 4.385768 21 6 0 3.041218 7.614130 6.291962 22 6 0 2.292271 6.927059 7.364080 23 6 0 1.092814 5.481137 8.897050 24 6 0 1.334507 6.743294 9.357975 25 6 0 0.942936 7.293597 10.668786 26 6 0 0.244993 6.523177 11.605696 27 6 0 -0.115637 7.053176 12.831492 28 6 0 0.219764 8.374870 13.142162 29 6 0 0.916652 9.154831 12.215363 30 6 0 1.272147 8.614038 10.991691 31 6 0 -0.151464 8.928569 14.411402 32 1 0 4.408180 5.522847 0.475149 33 1 0 5.924571 8.892970 2.399429 34 1 0 0.838228 6.466245 4.697975 35 1 0 -0.579162 10.397491 4.425304 36 1 0 3.648602 8.419255 6.691400 37 1 0 0.584123 4.666007 9.389182 38 1 0 -0.022947 5.497303 11.381933 39 1 0 -0.656113 6.448235 13.550077 40 1 0 1.176424 10.179108 12.456409 41 1 0 1.811910 9.211824 10.268405 42 1 0 5.280248 8.255144 4.811189 43 1 0 5.595960 6.520714 5.014206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247925 0.000000 3 F 5.950738 5.293229 0.000000 4 O 2.845949 4.922577 4.201640 0.000000 5 H 3.744692 5.124699 4.313856 0.981547 0.000000 6 N 7.596947 7.037715 4.062928 4.797407 4.076063 7 N 5.585623 6.051334 4.041454 2.740018 1.910633 8 N 5.634109 6.201956 2.977858 2.939054 2.486127 9 N 2.562875 5.662397 5.322126 4.204313 5.168032 10 N 9.352004 11.779191 12.249859 11.749688 12.726853 11 C 6.837590 6.565182 4.513856 4.002517 3.133133 12 C 6.900881 6.791911 3.015775 4.232120 3.728770 13 C 4.671123 6.139149 2.757674 2.414654 2.476556 14 C 3.356178 4.910656 2.958953 1.378990 1.913756 15 C 3.720470 3.691867 2.415063 2.486121 2.958651 16 C 3.618602 2.337415 3.603347 2.806555 3.189202 17 C 4.741189 1.344730 3.989544 4.124543 4.394826 18 C 5.671790 2.401738 3.558695 5.043174 5.339603 19 C 5.857952 3.584031 2.339673 4.857800 5.125713 20 C 5.130555 4.058246 1.353567 3.790960 4.065442 21 C 2.869430 4.874383 3.235879 2.400579 3.214484 22 C 1.743768 5.046621 4.660763 2.909081 3.875540 23 C 1.714927 6.075676 7.056627 4.514656 5.441669 24 C 2.543135 6.206913 6.646982 4.946502 5.920775 25 C 3.989144 7.223006 7.692602 6.401177 7.377799 26 C 4.705533 8.066478 9.026021 7.372918 8.336042 27 C 6.079395 9.152302 10.065497 8.703590 9.673169 28 C 6.767377 9.478817 9.953976 9.170876 10.148371 29 C 6.299370 8.779592 8.768671 8.418922 9.386890 30 C 4.984022 7.642120 7.559869 7.035239 8.002686 31 C 8.196883 10.735149 11.208328 10.596932 11.574289 32 H 7.352851 6.856108 5.488246 4.584325 3.633546 33 H 7.406262 7.251629 2.738702 4.923624 4.573791 34 H 3.017629 2.587184 4.483209 2.439544 2.839299 35 H 6.323628 2.660106 4.490082 6.026423 6.367086 36 H 3.733660 5.620047 3.025173 3.327069 4.060254 37 H 2.444614 6.691388 8.094061 5.282509 6.154462 38 H 4.431329 8.048657 9.365109 7.234494 8.165486 39 H 6.775211 9.892744 11.078179 9.497960 10.455022 40 H 7.123122 9.273843 8.908945 9.031078 9.981138 41 H 4.918675 7.252404 6.638687 6.581635 7.521699 42 H 5.266860 6.498083 2.223532 3.351841 3.512731 43 H 4.665753 6.966130 3.798176 2.600940 2.690005 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197097 6.630511 6.149524 0.000000 10 N 15.697919 14.237322 13.665226 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200334 14.602179 13 C 3.608930 2.433198 1.453662 4.892780 12.324730 14 C 4.483033 2.890092 2.442431 3.774832 11.368318 15 C 4.963405 3.794772 3.314529 3.603529 10.970606 16 C 5.585597 4.287878 4.230785 4.023333 11.126575 17 C 6.164506 5.232359 5.153839 4.838795 11.390224 18 C 6.426807 5.895008 5.519407 5.128001 11.275540 19 C 5.684584 5.397179 4.753101 5.074042 11.463519 20 C 4.800760 4.314416 3.553018 4.521185 11.461326 21 C 5.792190 4.352711 3.768341 2.409350 9.945695 22 C 7.090190 5.402075 5.044536 1.299122 8.870241 23 C 9.187172 7.247651 7.169169 2.303245 7.766047 24 C 9.309589 7.570411 7.251795 1.377661 6.860226 25 C 10.640519 8.983636 8.579289 2.458656 5.385783 26 C 11.816796 10.045155 9.752332 3.743103 4.826376 27 C 13.051640 11.345191 10.984161 4.878498 3.505835 28 C 13.232068 11.694487 11.183007 5.072195 2.591197 29 C 12.201652 10.805743 10.184609 4.220038 3.506212 30 C 10.874600 9.433756 8.845842 2.835891 4.827375 31 C 14.591002 13.099044 12.550929 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588576 16.195387 33 H 2.149284 3.226969 2.128905 7.345171 14.520344 34 H 5.902532 4.280465 4.497734 4.099258 11.199887 35 H 7.457954 6.976294 6.602820 5.589670 11.059039 36 H 6.045345 4.895752 4.043623 2.567285 9.705372 37 H 10.040529 8.017694 8.055523 3.346330 7.734263 38 H 11.856885 9.961040 9.810067 4.102910 5.626888 39 H 13.959578 12.182853 11.891054 5.843220 3.488421 40 H 12.520685 11.278818 10.552391 4.848627 3.489104 41 H 10.099785 8.806459 8.111242 2.457614 5.643983 42 H 3.934573 3.309162 2.068808 4.954520 12.124158 43 H 4.151365 2.778095 2.083263 5.080786 12.382876 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611875 1.516224 0.000000 15 C 4.719052 4.143505 2.696359 1.568592 0.000000 16 C 5.114044 5.056309 3.897943 2.589580 1.478079 17 C 5.829838 5.736932 4.983534 3.819727 2.449179 18 C 6.391370 5.868046 5.300523 4.368464 2.816441 19 C 5.870422 4.958947 4.503415 3.885665 2.438436 20 C 4.940309 3.920614 3.176358 2.672752 1.468488 21 C 5.499519 4.799416 2.594231 1.467143 1.580615 22 C 6.622650 6.176568 3.871228 2.616972 2.687316 23 C 8.503031 8.397546 6.064570 4.789231 4.902417 24 C 8.808486 8.382397 6.025025 4.833169 4.740229 25 C 10.210789 9.654784 7.302059 6.185061 5.971840 26 C 11.291934 10.882157 8.500267 7.339173 7.180173 27 C 12.584528 12.072432 9.698311 8.585113 8.353672 28 C 12.902373 12.175177 9.860218 8.844153 8.506471 29 C 11.976985 11.099690 8.855941 7.920912 7.521868 30 C 10.613106 9.796636 7.529133 6.552905 6.196900 31 C 14.298762 13.510454 11.216737 10.236582 9.861763 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879851 4.054640 4.431279 34 H 5.195163 5.484136 4.174893 2.766664 2.218303 35 H 7.446420 6.914770 6.345707 5.379089 3.814331 36 H 5.972232 4.901549 2.750712 2.174616 2.208852 37 H 9.268468 9.315108 7.001846 5.728340 5.882285 38 H 11.217460 11.003561 8.619526 7.404038 7.348691 39 H 13.432249 13.013723 10.622403 9.482049 9.285700 40 H 12.407170 11.373006 9.224514 8.393386 7.923629 41 H 9.941885 8.980703 6.798080 5.919340 5.502409 42 H 4.148823 2.668360 1.085107 2.174893 2.908681 43 H 3.893030 3.180723 1.092692 2.116956 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773667 2.379244 1.349347 0.000000 20 C 2.436711 2.723661 2.344948 1.333756 0.000000 21 C 2.638890 3.743635 4.085119 3.663984 2.647631 22 C 3.118180 4.180224 4.713439 4.635749 3.879626 23 C 4.785085 5.671948 6.422371 6.699591 6.157467 24 C 4.860947 5.630459 6.082319 6.238020 5.773438 25 C 6.105700 6.701367 6.967861 7.142088 6.826901 26 C 7.152681 7.720092 8.096516 8.395810 8.116397 27 C 8.357556 8.823671 9.067635 9.361376 9.172601 28 C 8.656054 9.037489 9.059649 9.245364 9.128741 29 C 7.821177 8.191524 8.072329 8.128884 8.010028 30 C 6.520076 6.991584 6.968865 7.001906 6.781257 31 C 10.015378 10.325064 10.263910 10.451396 10.404177 32 H 5.661057 6.307468 6.994131 6.625289 5.796122 33 H 5.513217 6.101531 5.983758 4.897244 3.913724 34 H 1.081343 2.108063 3.394762 3.854852 3.427233 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477678 4.397854 4.405503 3.727511 2.718334 37 H 5.621229 6.458004 7.295510 7.673831 7.171089 38 H 7.187415 7.815181 8.373014 8.753644 8.424293 39 H 9.204259 9.662381 9.977028 10.338296 10.159105 40 H 8.325576 8.617969 8.322199 8.283415 8.230902 41 H 5.995360 6.456510 6.290967 6.174137 5.936712 42 H 4.305100 5.236831 5.259044 4.253079 2.952703 43 H 4.680182 5.869723 6.284264 5.536248 4.206454 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772898 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330668 7.342087 9.051066 9.478478 10.911173 33 H 5.010087 6.458031 8.786669 8.608784 9.785548 34 H 2.951542 3.071596 4.320588 4.694534 6.028769 35 H 4.933423 5.378236 6.852923 6.430127 7.136666 36 H 1.084755 2.125743 4.475431 3.908261 4.940378 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894656 4.629266 3.402394 41 H 4.458243 3.726393 4.039276 2.674031 2.143599 42 H 2.759863 4.148382 6.474873 6.207079 7.351755 43 H 3.058582 4.074480 6.036184 6.089159 7.363576 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925680 13.247114 13.642949 12.775550 11.401220 33 H 11.073792 12.194133 12.174546 11.022721 9.774959 34 H 6.933381 8.210265 8.679265 7.984095 6.664245 35 H 8.200461 9.058879 8.984035 8.029114 7.051630 36 H 6.271361 7.330511 7.305561 6.206350 4.917111 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083848 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740922 9.748228 8.641308 7.375113 43 H 8.490029 9.696175 9.919932 8.982826 7.668618 31 32 33 34 35 31 C 0.000000 32 H 15.053519 0.000000 33 H 13.461313 4.166536 0.000000 34 H 10.069419 5.609529 6.086312 0.000000 35 H 10.102614 8.014952 6.976123 4.187845 0.000000 36 H 8.619647 6.899849 4.881133 3.960580 5.188699 37 H 6.628214 9.737431 9.759316 5.031188 7.670934 38 H 4.579059 11.772573 11.295525 6.808507 8.527362 39 H 2.673688 14.051944 13.176459 8.977365 9.943039 40 H 2.673785 13.254267 11.195620 8.607731 8.223650 41 H 4.593418 10.782255 8.884618 6.286172 6.423773 42 H 11.050841 5.198768 2.576540 4.790044 6.250699 43 H 11.275546 4.796832 3.545792 4.768540 7.314939 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514911 6.336639 4.950988 4.298106 0.000000 41 H 4.098361 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882806 10.717904 8.887767 43 H 3.195253 6.906436 8.553796 10.580868 9.396943 41 42 43 41 H 0.000000 42 H 6.536499 0.000000 43 H 7.011969 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203072 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4821340320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000039 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1211 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 1018. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 0.000000111 -0.000000542 2 9 0.000000559 0.000001838 -0.000000517 3 9 0.000001472 0.000000002 0.000000602 4 8 -0.000000502 0.000000032 -0.000000190 5 1 -0.000000361 0.000000085 -0.000000252 6 7 0.000000911 -0.000000041 0.000000437 7 7 0.000000179 -0.000000060 -0.000000001 8 7 0.000000520 -0.000000283 0.000000321 9 7 -0.000000183 -0.000000341 0.000000045 10 7 -0.000000452 -0.000000974 -0.000000722 11 6 0.000000259 -0.000000091 0.000000163 12 6 0.000000871 -0.000000334 0.000000830 13 6 0.000000155 -0.000000638 0.000000337 14 6 0.000000215 -0.000000164 0.000000089 15 6 0.000000240 -0.000000019 0.000000206 16 6 0.000000350 0.000000911 -0.000000189 17 6 0.000000881 0.000001495 -0.000000094 18 6 0.000001210 0.000001080 0.000000047 19 6 0.000001263 0.000001034 0.000000269 20 6 0.000001247 0.000000364 0.000000694 21 6 0.000000114 -0.000000209 0.000000091 22 6 -0.000000384 -0.000000150 -0.000000089 23 6 -0.000001114 0.000000113 -0.000000597 24 6 -0.000000777 -0.000000082 -0.000000360 25 6 -0.000000737 -0.000000213 -0.000000266 26 6 -0.000001138 -0.000000096 -0.000000582 27 6 -0.000001139 -0.000000158 -0.000000464 28 6 -0.000000722 -0.000000509 -0.000000101 29 6 -0.000000252 -0.000000571 0.000000155 30 6 -0.000000286 -0.000000574 -0.000000003 31 6 -0.000000877 -0.000000172 0.000000532 32 1 0.000000252 0.000000363 -0.000000091 33 1 0.000001230 -0.000000616 0.000000834 34 1 -0.000000078 0.000000970 -0.000000434 35 1 0.000001561 0.000001570 0.000000091 36 1 0.000000401 -0.000000480 0.000000412 37 1 -0.000001550 0.000000109 -0.000000817 38 1 -0.000001571 -0.000000060 -0.000000783 39 1 -0.000001526 -0.000000185 -0.000000669 40 1 0.000000145 -0.000000694 0.000000362 41 1 0.000000116 -0.000000500 0.000000241 42 1 0.000000614 -0.000000833 0.000000649 43 1 -0.000000078 -0.000001028 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000080 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= 0.00D+00 DEPred=-3.59D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.27637672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418911D-04 Quartic linear search produced a step of -0.51955. Iteration 1 RMS(Cart)= 0.00007436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 -0.00000 0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 -0.00000 -0.00000 -0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 -0.00000 -0.00000 -0.00000 -0.00000 2.03131 A27 2.15131 0.00000 -0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 0.00000 1.94737 A29 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 -0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 0.00000 2.03576 A38 2.06116 0.00000 -0.00000 -0.00000 -0.00000 2.06115 A39 2.17162 -0.00000 -0.00000 0.00000 -0.00000 2.17162 A40 2.12660 -0.00000 -0.00000 0.00000 -0.00000 2.12660 A41 2.05312 0.00000 -0.00000 0.00000 -0.00000 2.05312 A42 2.11294 -0.00000 -0.00000 0.00000 -0.00000 2.11294 A43 2.10979 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-0.00000 2.10871 A62 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00910 0.00000 0.00000 -0.00000 0.00000 0.00911 D2 3.12495 -0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 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-0.00000 -0.00001 -3.02770 D22 1.18544 -0.00000 -0.00001 -0.00000 -0.00001 1.18543 D23 2.25210 -0.00000 -0.00001 -0.00001 -0.00002 2.25208 D24 0.09518 -0.00000 -0.00001 -0.00001 -0.00002 0.09516 D25 -1.97488 -0.00000 -0.00001 -0.00001 -0.00002 -1.97490 D26 -0.00782 0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 0.00000 -0.00000 -0.00000 -0.00001 -3.12523 D28 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D29 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D30 1.15053 -0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00001 -0.03782 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 0.00000 -0.00001 -0.00000 -0.00001 2.44999 D42 -0.07579 0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00000 0.00001 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00000 0.00001 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 0.00000 0.00001 0.00000 0.00001 -2.85103 D48 0.30502 -0.00000 0.00001 0.00000 0.00001 0.30502 D49 -0.25558 0.00000 0.00001 0.00000 0.00001 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 0.00001 0.00000 0.00001 2.32410 D52 -0.80304 0.00000 0.00001 0.00000 0.00001 -0.80303 D53 0.02730 0.00000 -0.00001 -0.00000 -0.00001 0.02728 D54 3.04041 -0.00000 -0.00001 -0.00000 -0.00001 3.04040 D55 -2.52421 0.00000 -0.00001 -0.00000 -0.00001 -2.52422 D56 0.48890 -0.00000 -0.00001 -0.00000 -0.00001 0.48890 D57 1.18739 -0.00000 -0.00001 -0.00000 -0.00001 1.18737 D58 -2.08268 -0.00000 -0.00001 -0.00000 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03833 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85011 D68 0.46635 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08936 -0.00000 -0.00002 0.00000 -0.00002 -0.08939 D76 3.02499 -0.00000 -0.00002 0.00000 -0.00002 3.02497 D77 1.25002 -0.00000 -0.00002 0.00000 -0.00002 1.25000 D78 -1.91881 -0.00000 -0.00002 0.00000 -0.00002 -1.91883 D79 -2.68619 -0.00000 -0.00002 0.00000 -0.00002 -2.68621 D80 0.42816 -0.00000 -0.00002 0.00000 -0.00002 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00001 -0.00001 3.13969 D84 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D85 3.13886 0.00000 0.00000 -0.00011 -0.00011 3.13875 D86 -0.00275 -0.00000 -0.00000 -0.00011 -0.00011 -0.00286 D87 -0.00358 -0.00000 -0.00000 -0.00011 -0.00012 -0.00370 D88 3.13800 -0.00000 -0.00000 -0.00011 -0.00012 3.13789 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D91 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D92 -3.14158 0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14136 0.00000 0.00000 0.00000 0.00001 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00001 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00001 0.00001 3.14142 D100 -0.00013 -0.00000 0.00000 0.00001 0.00001 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.493908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736415 5.274830 7.320924 2 9 0 -1.123064 7.876746 3.772114 3 9 0 3.835482 9.718900 3.966024 4 8 0 3.139531 5.676847 4.877753 5 1 0 3.375773 5.429609 3.957700 6 7 0 5.315240 7.409285 0.968786 7 7 0 4.492624 6.003548 2.517644 8 7 0 4.995974 7.113690 3.109383 9 7 0 2.017748 7.547265 8.472106 10 7 0 -0.450955 9.375547 15.436310 11 6 0 4.704422 6.230981 1.235752 12 6 0 5.476647 7.937762 2.169072 13 6 0 4.934626 7.259141 4.554448 14 6 0 3.531359 6.986404 5.059810 15 6 0 2.381313 8.044120 4.921552 16 6 0 1.045417 7.519547 4.568109 17 6 0 0.091961 8.346656 4.105576 18 6 0 0.284435 9.777037 4.191860 19 6 0 1.559795 10.217603 4.181919 20 6 0 2.589973 9.395355 4.385751 21 6 0 3.041199 7.614146 6.291959 22 6 0 2.292262 6.927071 7.364080 23 6 0 1.092816 5.481144 8.897054 24 6 0 1.334504 6.743302 9.357978 25 6 0 0.942938 7.293603 10.668792 26 6 0 0.244887 6.523222 11.605653 27 6 0 -0.115729 7.053215 12.831455 28 6 0 0.219792 8.374866 13.142179 29 6 0 0.916784 9.154790 12.215427 30 6 0 1.272265 8.614002 10.991749 31 6 0 -0.151422 8.928560 14.411426 32 1 0 4.408223 5.522838 0.475172 33 1 0 5.924531 8.893011 2.399429 34 1 0 0.838239 6.466211 4.697964 35 1 0 -0.579218 10.397428 4.425223 36 1 0 3.648565 8.419287 6.691394 37 1 0 0.584139 4.666008 9.389192 38 1 0 -0.023155 5.497384 11.381843 39 1 0 -0.656290 6.448305 13.550002 40 1 0 1.176648 10.179033 12.456516 41 1 0 1.812110 9.211759 10.268499 42 1 0 5.280231 8.255181 4.811195 43 1 0 5.595965 6.520757 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247917 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845951 4.922571 4.201642 0.000000 5 H 3.744693 5.124691 4.313864 0.981547 0.000000 6 N 7.596942 7.037678 4.062935 4.797402 4.076059 7 N 5.585625 6.051323 4.041470 2.740020 1.910635 8 N 5.634111 6.201942 2.977868 2.939053 2.486126 9 N 2.562875 5.662435 5.322117 4.204311 5.168032 10 N 9.352003 11.779287 12.249852 11.749685 12.726852 11 C 6.837588 6.565155 4.513870 4.002514 3.133131 12 C 6.900878 6.791881 3.015778 4.232116 3.728766 13 C 4.671128 6.139144 2.757676 2.414653 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913757 15 C 3.720463 3.691866 2.415063 2.486121 2.958654 16 C 3.618593 2.337415 3.603349 2.806552 3.189201 17 C 4.741182 1.344730 3.989546 4.124539 4.394821 18 C 5.671785 2.401738 3.558695 5.043171 5.339600 19 C 5.857948 3.584032 2.339673 4.857800 5.125714 20 C 5.130548 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874388 3.235869 2.400579 3.214484 22 C 1.743768 5.046638 4.660754 2.909080 3.875541 23 C 1.714927 6.075693 7.056618 4.514657 5.441670 24 C 2.543135 6.206949 6.646973 4.946501 5.920775 25 C 3.989144 7.223059 7.692592 6.401176 7.377798 26 C 4.705533 8.066452 9.025999 7.372920 8.336043 27 C 6.079396 9.152300 10.065476 8.703591 9.673170 28 C 6.767377 9.478898 9.953967 9.170874 10.148370 29 C 6.299369 8.779744 8.768675 8.418917 9.386888 30 C 4.984021 7.642270 7.559874 7.035234 8.002684 31 C 8.196883 10.735239 11.208321 10.596930 11.574288 32 H 7.352849 6.856081 5.488263 4.584323 3.633545 33 H 7.406258 7.251597 2.738693 4.923619 4.573787 34 H 3.017619 2.587183 4.483212 2.439541 2.839298 35 H 6.323626 2.660105 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025156 3.327069 4.060255 37 H 2.444614 6.691408 8.094053 5.282510 6.154463 38 H 4.431330 8.048549 9.365076 7.234499 8.165489 39 H 6.775212 9.892695 11.078151 9.497963 10.455024 40 H 7.123121 9.274052 8.908960 9.031071 9.981135 41 H 4.918673 7.252622 6.638706 6.581626 7.521695 42 H 5.266865 6.498083 2.223530 3.351841 3.512730 43 H 4.665760 6.966124 3.798177 2.600938 2.690000 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197091 6.630512 6.149521 0.000000 10 N 15.697912 14.237320 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830430 15.431204 12 C 1.321373 2.197951 1.339525 7.200327 14.602168 13 C 3.608930 2.433197 1.453661 4.892774 12.324715 14 C 4.483028 2.890094 2.442430 3.774830 11.368315 15 C 4.963396 3.794778 3.314530 3.603537 10.970623 16 C 5.585577 4.287878 4.230780 4.023354 11.126619 17 C 6.164475 5.232353 5.153829 4.838828 11.390299 18 C 6.426776 5.895003 5.519399 5.128036 11.275622 19 C 5.684562 5.397181 4.753098 5.074064 11.463572 20 C 4.800750 4.314424 3.553020 4.521192 11.461348 21 C 5.792184 4.352714 3.768341 2.409349 9.945694 22 C 7.090184 5.402077 5.044535 1.299122 8.870240 23 C 9.187166 7.247653 7.169169 2.303245 7.766046 24 C 9.309583 7.570412 7.251793 1.377661 6.860225 25 C 10.640513 8.983636 8.579285 2.458656 5.385783 26 C 11.816789 10.045160 9.752337 3.743103 4.826375 27 C 13.051633 11.345194 10.984164 4.878497 3.505834 28 C 13.232061 11.694486 11.183000 5.072195 2.591197 29 C 12.201645 10.805737 10.184593 4.220037 3.506213 30 C 10.874593 9.433750 8.845826 2.835891 4.827376 31 C 14.590995 13.099042 12.550921 6.472155 1.157543 32 H 2.150585 2.099976 3.132943 8.588575 16.195389 33 H 2.149283 3.226969 2.128905 7.345161 14.520328 34 H 5.902515 4.280465 4.497730 4.099276 11.199926 35 H 7.457921 6.976289 6.602812 5.589715 11.059147 36 H 6.045341 4.895755 4.043624 2.567279 9.705363 37 H 10.040524 8.017696 8.055522 3.346330 7.734262 38 H 11.856879 9.961049 9.810082 4.102910 5.626887 39 H 13.959572 12.182859 11.891062 5.843220 3.488419 40 H 12.520678 11.278810 10.552368 4.848626 3.489105 41 H 10.099777 8.806448 8.111217 2.457613 5.643984 42 H 3.934574 3.309162 2.068808 4.954514 12.124141 43 H 4.151369 2.778090 2.083262 5.080777 12.382848 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538569 0.000000 14 C 4.070647 3.611869 1.516224 0.000000 15 C 4.719050 4.143496 2.696362 1.568594 0.000000 16 C 5.114032 5.056292 3.897941 2.589579 1.478078 17 C 5.829817 5.736906 4.983531 3.819726 2.449178 18 C 6.391351 5.868021 5.300523 4.368465 2.816442 19 C 5.870412 4.958928 4.503417 3.885667 2.438437 20 C 4.940309 3.920604 3.176361 2.672753 1.468488 21 C 5.499517 4.799410 2.594233 1.467143 1.580615 22 C 6.622648 6.176562 3.871227 2.616972 2.687318 23 C 8.503030 8.397541 6.064571 4.789232 4.902417 24 C 8.808484 8.382390 6.025021 4.833169 4.740234 25 C 10.210787 9.654776 7.302052 6.185060 5.971847 26 C 11.291931 10.882155 8.500278 7.339175 7.180157 27 C 12.584525 12.072428 9.698317 8.585114 8.353663 28 C 12.902371 12.175167 9.860205 8.844150 8.506485 29 C 11.976984 11.099674 8.855911 7.920906 7.521905 30 C 10.613104 9.796620 7.529103 6.552899 6.196939 31 C 14.298760 13.510443 11.216722 10.236579 9.861779 32 H 1.080594 3.137306 4.464565 4.891812 5.498684 33 H 3.151066 1.079891 2.879852 4.054633 4.431266 34 H 5.195153 5.484122 4.174892 2.766664 2.218302 35 H 7.446399 6.914743 6.345708 5.379092 3.814333 36 H 5.972231 4.901545 2.750714 2.174616 2.208850 37 H 9.268466 9.315103 7.001845 5.728341 5.882286 38 H 11.217456 11.003564 8.619554 7.404043 7.348653 39 H 13.432246 13.013723 10.622420 9.482052 9.285677 40 H 12.407169 11.372985 9.224470 8.393378 7.923683 41 H 9.941883 8.980681 6.798030 5.919330 5.502474 42 H 4.148823 2.668360 1.085107 2.174893 2.908686 43 H 3.893029 3.180729 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411829 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647629 22 C 3.118189 4.180239 4.713455 4.635759 3.879627 23 C 4.785091 5.671960 6.422385 6.699598 6.157466 24 C 4.860964 5.630487 6.082349 6.238038 5.773442 25 C 6.105725 6.701409 6.967906 7.142115 6.826909 26 C 7.152659 7.720068 8.096493 8.395788 8.116376 27 C 8.357548 8.823666 9.067631 9.361368 9.172587 28 C 8.656091 9.037551 9.059717 9.245407 9.128757 29 C 7.821255 8.191648 8.072465 8.128978 8.010073 30 C 6.520157 6.991708 6.968999 7.002000 6.781304 31 C 10.015419 10.325134 10.263986 10.451445 10.404196 32 H 5.661047 6.307448 6.994112 6.625281 5.796124 33 H 5.513196 6.101501 5.983727 4.897218 3.913707 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727515 2.718329 37 H 5.621236 6.458019 7.295526 7.673839 7.171089 38 H 7.187347 7.815092 8.372926 8.753577 8.424246 39 H 9.204225 9.662339 9.976985 10.338260 10.159076 40 H 8.325686 8.618140 8.322390 8.283552 8.230971 41 H 5.995485 6.456697 6.291174 6.174289 5.936793 42 H 4.305102 5.236832 5.259049 4.253086 2.952709 43 H 4.680180 5.869720 6.284265 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702688 4.228240 32 H 6.330667 7.342086 9.051065 9.478478 10.911173 33 H 5.010079 6.458023 8.786663 8.608775 9.785537 34 H 2.951543 3.071604 4.320593 4.694549 6.028791 35 H 4.933434 5.378258 6.852942 6.430166 7.136724 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852584 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039274 2.674030 2.143599 42 H 2.759865 4.148381 6.474873 6.207075 7.351747 43 H 3.058584 4.074478 6.036184 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925676 13.247111 13.642951 12.775556 11.401225 33 H 11.073789 12.194128 12.174531 11.022698 9.774937 34 H 6.933360 8.210256 8.679298 7.984164 6.664317 35 H 8.200438 9.058880 8.984125 8.029287 7.051799 36 H 6.271366 7.330513 7.305553 6.206331 4.917090 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155336 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632441 9.740929 9.748214 8.641275 7.375080 43 H 8.490051 9.696188 9.919910 8.982772 7.668563 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069455 5.609520 6.086295 0.000000 35 H 10.102714 8.014930 6.976092 4.187844 0.000000 36 H 8.619638 6.899849 4.881126 3.960581 5.188711 37 H 6.628214 9.737430 9.759310 5.031195 7.670955 38 H 4.579060 11.772563 11.295531 6.808441 8.527262 39 H 2.673688 14.051938 13.176459 8.977333 9.942992 40 H 2.673785 13.254276 11.195590 8.607828 8.223893 41 H 4.593419 10.782264 8.884587 6.286281 6.424028 42 H 11.050825 5.198768 2.576541 4.790045 6.250707 43 H 11.275520 4.796830 3.545800 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634709 2.242911 0.000000 39 H 8.334090 4.693355 2.450719 0.000000 40 H 6.514884 6.336638 4.950988 4.298105 0.000000 41 H 4.098325 4.790088 4.290025 4.949539 2.475247 42 H 2.494877 7.476196 8.882836 10.717921 8.887718 43 H 3.195259 6.906434 8.553851 10.580900 9.396864 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011880 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814262941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000066 -0.000052 0.000033 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 0.000000015 -0.000000445 2 9 0.000000588 0.000001863 -0.000000505 3 9 0.000001413 -0.000000124 0.000000670 4 8 -0.000000448 -0.000000078 -0.000000167 5 1 -0.000000385 0.000000215 -0.000000155 6 7 0.000000946 -0.000000024 0.000000375 7 7 0.000000085 0.000000013 -0.000000065 8 7 0.000000348 -0.000000293 0.000000170 9 7 -0.000000316 -0.000000248 -0.000000018 10 7 -0.000000710 -0.000000503 0.000000110 11 6 0.000000313 -0.000000120 0.000000270 12 6 0.000000922 -0.000000363 0.000000819 13 6 0.000000303 -0.000000673 0.000000399 14 6 -0.000000027 -0.000000028 0.000000098 15 6 0.000000505 0.000000192 -0.000000005 16 6 0.000000314 0.000000975 -0.000000181 17 6 0.000000780 0.000001432 -0.000000183 18 6 0.000001277 0.000001142 0.000000208 19 6 0.000001401 0.000000925 0.000000344 20 6 0.000001112 0.000000273 0.000000479 21 6 0.000000301 -0.000000373 0.000000282 22 6 -0.000000513 0.000000010 -0.000000177 23 6 -0.000001237 0.000000104 -0.000000637 24 6 -0.000000650 -0.000000190 -0.000000274 25 6 -0.000000738 -0.000000250 -0.000000270 26 6 -0.000001174 -0.000000194 -0.000000586 27 6 -0.000001221 -0.000000339 -0.000000444 28 6 -0.000000665 -0.000000453 -0.000000252 29 6 -0.000000166 -0.000000425 0.000000040 30 6 -0.000000266 -0.000000482 0.000000020 31 6 -0.000000680 -0.000000667 -0.000000138 32 1 0.000000247 0.000000372 -0.000000054 33 1 0.000001235 -0.000000593 0.000000877 34 1 -0.000000062 0.000000905 -0.000000428 35 1 0.000001528 0.000001564 0.000000085 36 1 0.000000468 -0.000000614 0.000000360 37 1 -0.000001553 0.000000140 -0.000000832 38 1 -0.000001524 -0.000000011 -0.000000731 39 1 -0.000001496 -0.000000212 -0.000000674 40 1 0.000000125 -0.000000684 0.000000334 41 1 0.000000081 -0.000000493 0.000000282 42 1 0.000000578 -0.000000779 0.000000637 43 1 -0.000000103 -0.000000930 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000052 Search for a local minimum. Step number 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= -6.96D-11 DEPred=-3.49D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.53204112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40564 0.59436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90194 -0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 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-0.00001 -0.00000 3.04040 D55 -2.52422 0.00000 0.00001 -0.00001 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00001 -0.00000 0.48889 D57 1.18737 -0.00000 0.00001 -0.00001 -0.00000 1.18737 D58 -2.08269 -0.00000 0.00001 -0.00001 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00001 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00000 -2.56737 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03833 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85011 0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48309 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 -0.00002 -0.00001 -0.08939 D76 3.02497 -0.00000 0.00001 -0.00002 -0.00001 3.02496 D77 1.25000 0.00000 0.00001 -0.00002 -0.00001 1.25000 D78 -1.91883 -0.00000 0.00001 -0.00002 -0.00001 -1.91884 D79 -2.68621 0.00000 0.00001 -0.00002 -0.00001 -2.68622 D80 0.42815 -0.00000 0.00001 -0.00002 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00001 0.00000 -3.13557 D83 3.13969 -0.00000 0.00001 -0.00000 0.00001 3.13969 D84 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00108 D85 3.13875 0.00000 0.00006 0.00001 0.00007 3.13882 D86 -0.00286 0.00000 0.00006 0.00001 0.00007 -0.00279 D87 -0.00370 0.00000 0.00007 0.00000 0.00007 -0.00362 D88 3.13789 0.00000 0.00007 0.00000 0.00007 3.13796 D89 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D90 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14142 -0.00000 -0.00001 -0.00000 -0.00001 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.085330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736371 5.274841 7.320909 2 9 0 -1.123059 7.876771 3.772089 3 9 0 3.835497 9.718898 3.966033 4 8 0 3.139514 5.676846 4.877749 5 1 0 3.375759 5.429609 3.957697 6 7 0 5.315264 7.409275 0.968798 7 7 0 4.492625 6.003543 2.517647 8 7 0 4.995976 7.113681 3.109391 9 7 0 2.017737 7.547265 8.472104 10 7 0 -0.450919 9.375535 15.436328 11 6 0 4.704437 6.230975 1.235757 12 6 0 5.476664 7.937751 2.169085 13 6 0 4.934621 7.259130 4.554456 14 6 0 3.531350 6.986400 5.059811 15 6 0 2.381311 8.044125 4.921548 16 6 0 1.045415 7.519560 4.568098 17 6 0 0.091966 8.346675 4.105559 18 6 0 0.284449 9.777054 4.191844 19 6 0 1.559811 10.217614 4.181911 20 6 0 2.589983 9.395359 4.385750 21 6 0 3.041189 7.614144 6.291958 22 6 0 2.292241 6.927073 7.364075 23 6 0 1.092775 5.481154 8.897041 24 6 0 1.334483 6.743306 9.357973 25 6 0 0.942930 7.293603 10.668791 26 6 0 0.244945 6.523198 11.605683 27 6 0 -0.115661 7.053189 12.831490 28 6 0 0.219805 8.374860 13.142188 29 6 0 0.916732 9.154807 12.215406 30 6 0 1.272203 8.614022 10.991724 31 6 0 -0.151396 8.928550 14.411440 32 1 0 4.408241 5.522834 0.475174 33 1 0 5.924552 8.892997 2.399447 34 1 0 0.838230 6.466225 4.697951 35 1 0 -0.579202 10.397450 4.425200 36 1 0 3.648561 8.419279 6.691396 37 1 0 0.584082 4.666025 9.389172 38 1 0 -0.023047 5.497343 11.381897 39 1 0 -0.656168 6.448260 13.550060 40 1 0 1.176555 10.179065 12.456475 41 1 0 1.811998 9.211797 10.268452 42 1 0 5.280230 8.255168 4.811206 43 1 0 5.595954 6.520742 5.014235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247905 0.000000 3 F 5.950728 5.293233 0.000000 4 O 2.845953 4.922568 4.201642 0.000000 5 H 3.744695 5.124687 4.313864 0.981546 0.000000 6 N 7.596947 7.037684 4.062941 4.797405 4.076061 7 N 5.585630 6.051323 4.041472 2.740022 1.910637 8 N 5.634114 6.201941 2.977869 2.939054 2.486127 9 N 2.562875 5.662447 5.322116 4.204312 5.168032 10 N 9.352003 11.779327 12.249854 11.749685 12.726852 11 C 6.837593 6.565160 4.513875 4.002518 3.133134 12 C 6.900882 6.791884 3.015781 4.232118 3.728768 13 C 4.671132 6.139142 2.757675 2.414654 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720459 3.691866 2.415063 2.486121 2.958653 16 C 3.618584 2.337415 3.603350 2.806551 3.189199 17 C 4.741171 1.344730 3.989547 4.124537 4.394819 18 C 5.671776 2.401738 3.558696 5.043170 5.339597 19 C 5.857943 3.584033 2.339673 4.857800 5.125713 20 C 5.130544 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874389 3.235868 2.400578 3.214484 22 C 1.743768 5.046638 4.660752 2.909081 3.875541 23 C 1.714926 6.075692 7.056616 4.514658 5.441671 24 C 2.543135 6.206960 6.646972 4.946502 5.920776 25 C 3.989144 7.223081 7.692592 6.401176 7.377799 26 C 4.705533 8.066523 9.026007 7.372919 8.336043 27 C 6.079395 9.152370 10.065484 8.703589 9.673170 28 C 6.767377 9.478931 9.953969 9.170874 10.148371 29 C 6.299369 8.779734 8.768669 8.418918 9.386888 30 C 4.984021 7.642248 7.559865 7.035236 8.002685 31 C 8.196883 10.735276 11.208322 10.596930 11.574288 32 H 7.352855 6.856089 5.488268 4.584327 3.633549 33 H 7.406260 7.251598 2.738696 4.923620 4.573788 34 H 3.017609 2.587183 4.483212 2.439539 2.839296 35 H 6.323617 2.660105 4.490082 6.026421 6.367081 36 H 3.733664 5.620055 3.025154 3.327068 4.060253 37 H 2.444614 6.691400 8.094051 5.282512 6.154465 38 H 4.431330 8.048657 9.365090 7.234497 8.165489 39 H 6.775211 9.892793 11.078164 9.497961 10.455024 40 H 7.123121 9.274014 8.908947 9.031073 9.981135 41 H 4.918674 7.252557 6.638688 6.581630 7.521696 42 H 5.266868 6.498081 2.223528 3.351841 3.512730 43 H 4.665768 6.966123 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149520 0.000000 10 N 15.697913 14.237320 13.665212 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431208 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892771 12.324705 14 C 4.483030 2.890096 2.442431 3.774830 11.368313 15 C 4.963401 3.794781 3.314531 3.603540 10.970633 16 C 5.585584 4.287880 4.230781 4.023361 11.126638 17 C 6.164482 5.232354 5.153828 4.838839 11.390329 18 C 6.426781 5.895003 5.519398 5.128047 11.275655 19 C 5.684567 5.397182 4.753098 5.074073 11.463596 20 C 4.800756 4.314426 3.553020 4.521195 11.461359 21 C 5.792187 4.352715 3.768340 2.409349 9.945694 22 C 7.090187 5.402079 5.044536 1.299122 8.870240 23 C 9.187170 7.247657 7.169171 2.303245 7.766046 24 C 9.309586 7.570414 7.251792 1.377661 6.860225 25 C 10.640515 8.983638 8.579283 2.458656 5.385783 26 C 11.816793 10.045159 9.752330 3.743103 4.826375 27 C 13.051636 11.345193 10.984156 4.878497 3.505834 28 C 13.232063 11.694486 11.182996 5.072195 2.591197 29 C 12.201646 10.805740 10.184593 4.220037 3.506213 30 C 10.874595 9.433753 8.845829 2.835891 4.827376 31 C 14.590997 13.099042 12.550916 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588581 16.195397 33 H 2.149284 3.226969 2.128905 7.345159 14.520321 34 H 5.902522 4.280467 4.497730 4.099282 11.199944 35 H 7.457925 6.976289 6.602811 5.589730 11.059191 36 H 6.045341 4.895754 4.043621 2.567278 9.705359 37 H 10.040528 8.017700 8.055525 3.346330 7.734262 38 H 11.856883 9.961047 9.810071 4.102910 5.626888 39 H 13.959575 12.182856 11.891051 5.843220 3.488420 40 H 12.520679 11.278813 10.552371 4.848626 3.489105 41 H 10.099779 8.806454 8.111224 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954509 12.124129 43 H 4.151366 2.778090 2.083262 5.080772 12.382832 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611870 1.516224 0.000000 15 C 4.719055 4.143498 2.696362 1.568594 0.000000 16 C 5.114039 5.056295 3.897940 2.589578 1.478078 17 C 5.829823 5.736909 4.983530 3.819726 2.449178 18 C 6.391355 5.868023 5.300522 4.368464 2.816441 19 C 5.870417 4.958930 4.503417 3.885668 2.438438 20 C 4.940314 3.920607 3.176360 2.672754 1.468488 21 C 5.499520 4.799410 2.594231 1.467142 1.580615 22 C 6.622652 6.176564 3.871227 2.616972 2.687317 23 C 8.503034 8.397543 6.064571 4.789232 4.902416 24 C 8.808488 8.382390 6.025018 4.833168 4.740237 25 C 10.210791 9.654775 7.302047 6.185059 5.971853 26 C 11.291936 10.882151 8.500262 7.339172 7.180176 27 C 12.584530 12.072424 9.698301 8.585111 8.353682 28 C 12.902375 12.175164 9.860198 8.844149 8.506493 29 C 11.976986 11.099674 8.855913 7.920907 7.521900 30 C 10.613107 9.796621 7.529108 6.552900 6.196930 31 C 14.298764 13.510440 11.216714 10.236578 9.861788 32 H 1.080594 3.137306 4.464565 4.891816 5.498691 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195160 5.484125 4.174891 2.766662 2.218302 35 H 7.446402 6.914745 6.345708 5.379092 3.814334 36 H 5.972231 4.901543 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001847 5.728342 5.882283 38 H 11.217462 11.003559 8.619531 7.404039 7.348683 39 H 13.432251 13.013716 10.622398 9.482049 9.285704 40 H 12.407171 11.372987 9.224478 8.393379 7.923669 41 H 9.941885 8.980685 6.798046 5.919333 5.502450 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743642 4.085128 3.663992 2.647629 22 C 3.118188 4.180239 4.713455 4.635761 3.879626 23 C 4.785089 5.671959 6.422384 6.699598 6.157465 24 C 4.860970 5.630496 6.082358 6.238045 5.773445 25 C 6.105736 6.701426 6.967924 7.142128 6.826915 26 C 7.152698 7.720124 8.096551 8.395830 8.116399 27 C 8.357585 8.823722 9.067690 9.361410 9.172610 28 C 8.656107 9.037577 9.059745 9.245427 9.128766 29 C 7.821247 8.191638 8.072455 8.128970 8.010065 30 C 6.520142 6.991688 6.968979 7.001984 6.781292 31 C 10.015437 10.325162 10.264017 10.451467 10.404207 32 H 5.661056 6.307457 6.994118 6.625287 5.796130 33 H 5.513198 6.101503 5.983728 4.897219 3.913709 34 H 1.081342 2.108063 3.394761 3.854854 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397862 4.405515 3.727520 2.718331 37 H 5.621231 6.458012 7.295520 7.673836 7.171085 38 H 7.187407 7.815178 8.373012 8.753639 8.424281 39 H 9.204277 9.662416 9.977066 10.338318 10.159108 40 H 8.325663 8.618108 8.322355 8.283525 8.230952 41 H 5.995444 6.456639 6.291111 6.174240 5.936761 42 H 4.305100 5.236830 5.259047 4.253085 2.952707 43 H 4.680180 5.869719 6.284264 5.536251 4.206457 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330671 7.342091 9.051071 9.478484 10.911180 33 H 5.010078 6.458023 8.786663 8.608773 9.785534 34 H 2.951543 3.071603 4.320592 4.694555 6.028802 35 H 4.933438 5.378260 6.852943 6.430180 7.136749 36 H 1.084755 2.125742 4.475431 3.908257 4.940370 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207071 7.351740 43 H 3.058583 4.074478 6.036186 6.089148 7.363556 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247121 13.642958 12.775560 11.401229 33 H 11.073782 12.194120 12.174526 11.022697 9.774937 34 H 6.933397 8.210292 8.679313 7.984158 6.664304 35 H 8.200511 9.058955 8.984162 8.029277 7.051777 36 H 6.271358 7.330505 7.305550 6.206334 4.917095 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740910 9.748204 8.641276 7.375084 43 H 8.490022 9.696159 9.919896 8.982777 7.668573 31 32 33 34 35 31 C 0.000000 32 H 15.053528 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069473 5.609529 6.086297 0.000000 35 H 10.102756 8.014935 6.976093 4.187844 0.000000 36 H 8.619635 6.899850 4.881124 3.960581 5.188717 37 H 6.628214 9.737437 9.759311 5.031189 7.670950 38 H 4.579060 11.772577 11.295521 6.808499 8.527367 39 H 2.673688 14.051951 13.176448 8.977382 9.943093 40 H 2.673785 13.254278 11.195591 8.607807 8.223853 41 H 4.593419 10.782264 8.884591 6.286245 6.423955 42 H 11.050814 5.198769 2.576540 4.790043 6.250706 43 H 11.275505 4.796829 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514890 6.336639 4.950989 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882810 10.717897 8.887726 43 H 3.195254 6.906439 8.553807 10.580860 9.396880 41 42 43 41 H 0.000000 42 H 6.536459 0.000000 43 H 7.011910 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203056 0.0637706 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4809951621 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000065 0.000044 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2609 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000050 -0.000000542 2 9 0.000000638 0.000001937 -0.000000456 3 9 0.000001290 -0.000000119 0.000000735 4 8 -0.000000376 -0.000000027 -0.000000255 5 1 -0.000000377 0.000000082 -0.000000221 6 7 0.000000877 -0.000000070 0.000000478 7 7 0.000000020 -0.000000098 0.000000173 8 7 0.000000384 -0.000000437 0.000000398 9 7 -0.000000320 -0.000000223 -0.000000034 10 7 -0.000000738 -0.000000498 0.000000163 11 6 0.000000483 0.000000250 0.000000154 12 6 0.000000900 -0.000000430 0.000000459 13 6 0.000000287 -0.000000639 0.000000368 14 6 0.000000039 -0.000000148 0.000000086 15 6 0.000000569 0.000000415 0.000000147 16 6 0.000000356 0.000000884 -0.000000196 17 6 0.000000756 0.000001282 -0.000000238 18 6 0.000001356 0.000001418 0.000000138 19 6 0.000001571 0.000000553 0.000000499 20 6 0.000000999 0.000000352 0.000000261 21 6 0.000000046 -0.000000189 0.000000148 22 6 -0.000000279 -0.000000160 -0.000000069 23 6 -0.000001163 0.000000004 -0.000000568 24 6 -0.000000682 -0.000000139 -0.000000283 25 6 -0.000000717 -0.000000269 -0.000000253 26 6 -0.000001177 -0.000000176 -0.000000500 27 6 -0.000001189 -0.000000365 -0.000000492 28 6 -0.000000663 -0.000000418 -0.000000214 29 6 -0.000000203 -0.000000517 0.000000036 30 6 -0.000000250 -0.000000406 0.000000060 31 6 -0.000000665 -0.000000673 -0.000000254 32 1 0.000000212 0.000000375 -0.000000009 33 1 0.000001237 -0.000000602 0.000000862 34 1 -0.000000091 0.000000978 -0.000000438 35 1 0.000001485 0.000001562 0.000000115 36 1 0.000000319 -0.000000556 0.000000401 37 1 -0.000001554 0.000000159 -0.000000833 38 1 -0.000001554 0.000000031 -0.000000755 39 1 -0.000001544 -0.000000169 -0.000000674 40 1 0.000000130 -0.000000688 0.000000358 41 1 0.000000098 -0.000000536 0.000000277 42 1 0.000000593 -0.000000811 0.000000623 43 1 -0.000000140 -0.000000969 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000040 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 4.50D-11 DEPred=-2.09D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.22784934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63909 0.36091 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 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A77 3.14183 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0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48889 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48309 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00000 0.00000 0.00001 -0.08939 D76 3.02496 0.00000 0.00000 0.00000 0.00001 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00001 1.25000 D78 -1.91884 0.00000 0.00000 0.00000 0.00001 -1.91883 D79 -2.68622 -0.00000 0.00000 0.00000 0.00001 -2.68621 D80 0.42814 0.00000 0.00000 0.00000 0.00001 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D85 3.13882 -0.00000 -0.00003 -0.00000 -0.00003 3.13880 D86 -0.00279 -0.00000 -0.00003 -0.00000 -0.00003 -0.00281 D87 -0.00362 -0.00000 -0.00003 -0.00000 -0.00003 -0.00365 D88 3.13796 -0.00000 -0.00003 -0.00000 -0.00003 3.13793 D89 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.884971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736390 5.274835 7.320915 2 9 0 -1.123063 7.876765 3.772103 3 9 0 3.835491 9.718897 3.966026 4 8 0 3.139520 5.676846 4.877750 5 1 0 3.375763 5.429609 3.957697 6 7 0 5.315259 7.409276 0.968793 7 7 0 4.492623 6.003546 2.517645 8 7 0 4.995975 7.113684 3.109388 9 7 0 2.017738 7.547265 8.472103 10 7 0 -0.450933 9.375540 15.436321 11 6 0 4.704432 6.230976 1.235754 12 6 0 5.476661 7.937753 2.169080 13 6 0 4.934623 7.259134 4.554452 14 6 0 3.531353 6.986401 5.059810 15 6 0 2.381312 8.044123 4.921549 16 6 0 1.045415 7.519556 4.568103 17 6 0 0.091963 8.346670 4.105569 18 6 0 0.284444 9.777049 4.191855 19 6 0 1.559805 10.217611 4.181917 20 6 0 2.589979 9.395357 4.385749 21 6 0 3.041192 7.614145 6.291958 22 6 0 2.292248 6.927072 7.364076 23 6 0 1.092791 5.481150 8.897046 24 6 0 1.334490 6.743304 9.357974 25 6 0 0.942932 7.293604 10.668791 26 6 0 0.244925 6.523206 11.605672 27 6 0 -0.115684 7.053198 12.831477 28 6 0 0.219799 8.374862 13.142184 29 6 0 0.916748 9.154801 12.215412 30 6 0 1.272223 8.614015 10.991732 31 6 0 -0.151406 8.928554 14.411434 32 1 0 4.408235 5.522835 0.475172 33 1 0 5.924549 8.892999 2.399441 34 1 0 0.838232 6.466220 4.697955 35 1 0 -0.579207 10.397444 4.425216 36 1 0 3.648563 8.419281 6.691395 37 1 0 0.584106 4.666018 9.389180 38 1 0 -0.023084 5.497357 11.381878 39 1 0 -0.656210 6.448275 13.550040 40 1 0 1.176585 10.179055 12.456488 41 1 0 1.812034 9.211784 10.268467 42 1 0 5.280229 8.255173 4.811201 43 1 0 5.595957 6.520748 5.014231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313863 0.981547 0.000000 6 N 7.596946 7.037690 4.062938 4.797405 4.076061 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662438 5.322118 4.204312 5.168032 10 N 9.352004 11.779307 12.249857 11.749685 12.726852 11 C 6.837592 6.565164 4.513871 4.002517 3.133133 12 C 6.900881 6.791889 3.015780 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671780 2.401738 3.558695 5.043171 5.339599 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058246 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056618 4.514658 5.441671 24 C 2.543135 6.206953 6.646974 4.946501 5.920775 25 C 3.989144 7.223068 7.692594 6.401176 7.377799 26 C 4.705533 8.066493 9.026007 7.372919 8.336043 27 C 6.079395 9.152341 10.065484 8.703590 9.673170 28 C 6.767377 9.478914 9.953971 9.170874 10.148370 29 C 6.299369 8.779731 8.768674 8.418918 9.386888 30 C 4.984021 7.642249 7.559871 7.035235 8.002685 31 C 8.196883 10.735257 11.208325 10.596930 11.574288 32 H 7.352853 6.856091 5.488263 4.584326 3.633548 33 H 7.406261 7.251604 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620054 3.025158 3.327068 4.060254 37 H 2.444614 6.691404 8.094054 5.282511 6.154464 38 H 4.431330 8.048616 9.365088 7.234498 8.165489 39 H 6.775212 9.892754 11.078162 9.497962 10.455024 40 H 7.123121 9.274020 8.908955 9.031072 9.981135 41 H 4.918674 7.252573 6.638698 6.581629 7.521696 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665214 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892773 12.324709 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603539 10.970630 16 C 5.585585 4.287879 4.230781 4.023357 11.126630 17 C 6.164486 5.232355 5.153830 4.838831 11.390314 18 C 6.426786 5.895004 5.519400 5.128038 11.275638 19 C 5.684570 5.397181 4.753098 5.074066 11.463584 20 C 4.800756 4.314424 3.553020 4.521193 11.461355 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045159 9.752333 3.743103 4.826375 27 C 13.051636 11.345193 10.984159 4.878497 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201647 10.805738 10.184593 4.220037 3.506213 30 C 10.874596 9.433752 8.845828 2.835891 4.827376 31 C 14.590998 13.099042 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902523 4.280466 4.497731 4.099278 11.199937 35 H 7.457931 6.976290 6.602813 5.589717 11.059167 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961047 9.810075 4.102910 5.626888 39 H 13.959575 12.182857 11.891055 5.843220 3.488420 40 H 12.520680 11.278811 10.552371 4.848626 3.489105 41 H 10.099780 8.806452 8.111222 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954512 12.124133 43 H 4.151366 2.778091 2.083262 5.080774 12.382838 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882154 8.500268 7.339173 7.180170 27 C 12.584529 12.072426 9.698307 8.585112 8.353675 28 C 12.902374 12.175166 9.860200 8.844150 8.506490 29 C 11.976986 11.099676 8.855912 7.920907 7.521901 30 C 10.613106 9.796623 7.529106 6.552899 6.196933 31 C 14.298763 13.510443 11.216717 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972231 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315106 7.001846 5.728341 5.882285 38 H 11.217461 11.003562 8.619539 7.404041 7.348673 39 H 13.432250 13.013720 10.622406 9.482050 9.285695 40 H 12.407171 11.372988 9.224476 8.393379 7.923674 41 H 9.941885 8.980686 6.798041 5.919332 5.502458 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647630 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785090 5.671959 6.422383 6.699598 6.157466 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105731 6.701416 6.967913 7.142121 6.826913 26 C 7.152683 7.720101 8.096526 8.395813 8.116391 27 C 8.357571 8.823699 9.067665 9.361393 9.172603 28 C 8.656100 9.037564 9.059730 9.245417 9.128763 29 C 7.821248 8.191637 8.072452 8.128969 8.010068 30 C 6.520145 6.991690 6.968980 7.001986 6.781296 31 C 10.015429 10.325148 10.264001 10.451457 10.404204 32 H 5.661054 6.307458 6.994121 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897225 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621234 6.458015 7.295521 7.673837 7.171088 38 H 7.187385 7.815145 8.372979 8.753615 8.424270 39 H 9.204258 9.662386 9.977033 10.338295 10.159097 40 H 8.325668 8.618114 8.322360 8.283530 8.230959 41 H 5.995456 6.456654 6.291126 6.174253 5.936772 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342090 9.051069 9.478482 10.911178 33 H 5.010080 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320593 4.694553 6.028797 35 H 4.933434 5.378255 6.852940 6.430169 7.136733 36 H 1.084755 2.125742 4.475431 3.908258 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351743 43 H 3.058582 4.074478 6.036184 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642956 12.775559 11.401228 33 H 11.073786 12.194125 12.174530 11.022700 9.774939 34 H 6.933384 8.210279 8.679307 7.984159 6.664307 35 H 8.200479 9.058921 8.984140 8.029271 7.051775 36 H 6.271361 7.330508 7.305551 6.206333 4.917094 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632429 9.740917 9.748208 8.641276 7.375082 43 H 8.490032 9.696169 9.919901 8.982775 7.668570 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069466 5.609527 6.086300 0.000000 35 H 10.102732 8.014938 6.976100 4.187844 0.000000 36 H 8.619636 6.899850 4.881126 3.960581 5.188712 37 H 6.628214 9.737435 9.759312 5.031193 7.670950 38 H 4.579060 11.772572 11.295526 6.808479 8.527325 39 H 2.673688 14.051947 13.176454 8.977365 9.943051 40 H 2.673786 13.254277 11.195593 8.607813 8.223856 41 H 4.593419 10.782264 8.884592 6.286256 6.423971 42 H 11.050818 5.198769 2.576540 4.790043 6.250704 43 H 11.275511 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634701 2.242911 0.000000 39 H 8.334084 4.693355 2.450718 0.000000 40 H 6.514889 6.336638 4.950989 4.298106 0.000000 41 H 4.098334 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882819 10.717906 8.887723 43 H 3.195254 6.906436 8.553822 10.580874 9.396874 41 42 43 41 H 0.000000 42 H 6.536454 0.000000 43 H 7.011900 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811192226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000023 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3309 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 0.000000110 -0.000000525 2 9 0.000000588 0.000001889 -0.000000493 3 9 0.000001316 -0.000000092 0.000000674 4 8 -0.000000416 0.000000010 -0.000000265 5 1 -0.000000394 0.000000103 -0.000000199 6 7 0.000000931 -0.000000003 0.000000414 7 7 0.000000068 -0.000000058 0.000000106 8 7 0.000000424 -0.000000366 0.000000269 9 7 -0.000000164 -0.000000264 -0.000000002 10 7 -0.000000664 -0.000000605 -0.000000041 11 6 0.000000376 0.000000058 0.000000223 12 6 0.000000885 -0.000000404 0.000000667 13 6 0.000000251 -0.000000635 0.000000376 14 6 0.000000062 -0.000000214 0.000000117 15 6 0.000000491 0.000000245 0.000000120 16 6 0.000000368 0.000000902 -0.000000171 17 6 0.000000770 0.000001341 -0.000000146 18 6 0.000001263 0.000001263 0.000000085 19 6 0.000001474 0.000000838 0.000000374 20 6 0.000001184 0.000000312 0.000000510 21 6 0.000000070 -0.000000198 0.000000121 22 6 -0.000000318 -0.000000153 -0.000000117 23 6 -0.000001150 0.000000024 -0.000000609 24 6 -0.000000759 -0.000000144 -0.000000324 25 6 -0.000000728 -0.000000237 -0.000000266 26 6 -0.000001159 -0.000000174 -0.000000468 27 6 -0.000001112 -0.000000081 -0.000000384 28 6 -0.000000714 -0.000000403 -0.000000073 29 6 -0.000000352 -0.000000615 0.000000233 30 6 -0.000000298 -0.000000413 0.000000059 31 6 -0.000000628 -0.000000702 -0.000000391 32 1 0.000000230 0.000000372 -0.000000050 33 1 0.000001228 -0.000000620 0.000000849 34 1 -0.000000082 0.000000971 -0.000000438 35 1 0.000001505 0.000001569 0.000000103 36 1 0.000000355 -0.000000524 0.000000411 37 1 -0.000001570 0.000000139 -0.000000827 38 1 -0.000001516 -0.000000049 -0.000000756 39 1 -0.000001472 -0.000000197 -0.000000689 40 1 0.000000096 -0.000000701 0.000000310 41 1 0.000000074 -0.000000497 0.000000227 42 1 0.000000598 -0.000000817 0.000000629 43 1 -0.000000108 -0.000000981 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000047 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= 6.82D-12 DEPred=-4.88D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.80216378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16924 0.83076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 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1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 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-0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 -0.00000 2.76924 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 -0.00001 0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 0.00000 -0.00000 3.02496 D77 1.25000 0.00000 -0.00000 0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 0.00000 -0.00000 -1.91883 D79 -2.68621 0.00000 -0.00001 0.00000 -0.00000 -2.68621 D80 0.42814 0.00000 -0.00000 0.00000 -0.00000 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13880 0.00000 0.00002 -0.00000 0.00002 3.13882 D86 -0.00281 0.00000 0.00002 -0.00000 0.00002 -0.00279 D87 -0.00365 0.00000 0.00002 0.00000 0.00002 -0.00363 D88 3.13793 0.00000 0.00002 0.00000 0.00002 3.13795 D89 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.828540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736382 5.274837 7.320912 2 9 0 -1.123060 7.876776 3.772099 3 9 0 3.835497 9.718896 3.966029 4 8 0 3.139516 5.676846 4.877749 5 1 0 3.375759 5.429609 3.957696 6 7 0 5.315259 7.409274 0.968794 7 7 0 4.492621 6.003543 2.517645 8 7 0 4.995975 7.113681 3.109388 9 7 0 2.017739 7.547264 8.472104 10 7 0 -0.450934 9.375540 15.436321 11 6 0 4.704430 6.230975 1.235755 12 6 0 5.476662 7.937750 2.169082 13 6 0 4.934623 7.259130 4.554453 14 6 0 3.531352 6.986400 5.059810 15 6 0 2.381313 8.044125 4.921549 16 6 0 1.045415 7.519561 4.568101 17 6 0 0.091966 8.346677 4.105567 18 6 0 0.284450 9.777056 4.191854 19 6 0 1.559813 10.217615 4.181918 20 6 0 2.589985 9.395359 4.385751 21 6 0 3.041192 7.614144 6.291958 22 6 0 2.292246 6.927072 7.364076 23 6 0 1.092785 5.481151 8.897043 24 6 0 1.334489 6.743304 9.357974 25 6 0 0.942932 7.293602 10.668791 26 6 0 0.244944 6.523198 11.605681 27 6 0 -0.115665 7.053190 12.831486 28 6 0 0.219799 8.374861 13.142185 29 6 0 0.916729 9.154807 12.215404 30 6 0 1.272204 8.614021 10.991724 31 6 0 -0.151407 8.928553 14.411434 32 1 0 4.408232 5.522834 0.475172 33 1 0 5.924552 8.892995 2.399443 34 1 0 0.838230 6.466226 4.697953 35 1 0 -0.579199 10.397453 4.425216 36 1 0 3.648564 8.419278 6.691396 37 1 0 0.584094 4.666020 9.389176 38 1 0 -0.023048 5.497343 11.381895 39 1 0 -0.656176 6.448262 13.550056 40 1 0 1.176551 10.179066 12.456473 41 1 0 1.812001 9.211795 10.268453 42 1 0 5.280232 8.255168 4.811203 43 1 0 5.595955 6.520742 5.014232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313863 0.981547 0.000000 6 N 7.596946 7.037686 4.062938 4.797405 4.076061 7 N 5.585628 6.051324 4.041469 2.740021 1.910636 8 N 5.634113 6.201943 2.977867 2.939053 2.486126 9 N 2.562875 5.662442 5.322118 4.204311 5.168032 10 N 9.352004 11.779309 12.249856 11.749685 12.726852 11 C 6.837591 6.565162 4.513871 4.002516 3.133133 12 C 6.900881 6.791886 3.015779 4.232117 3.728768 13 C 4.671130 6.139144 2.757674 2.414654 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189200 17 C 4.741176 1.344730 3.989546 4.124539 4.394821 18 C 5.671780 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046638 4.660754 2.909081 3.875541 23 C 1.714927 6.075693 7.056618 4.514658 5.441670 24 C 2.543135 6.206956 6.646974 4.946501 5.920775 25 C 3.989144 7.223073 7.692594 6.401176 7.377799 26 C 4.705533 8.066512 9.026009 7.372919 8.336043 27 C 6.079395 9.152357 10.065486 8.703589 9.673170 28 C 6.767377 9.478917 9.953971 9.170874 10.148370 29 C 6.299369 8.779722 8.768671 8.418918 9.386888 30 C 4.984022 7.642238 7.559868 7.035236 8.002685 31 C 8.196883 10.735260 11.208325 10.596930 11.574288 32 H 7.352852 6.856089 5.488264 4.584326 3.633547 33 H 7.406260 7.251601 2.738695 4.923621 4.573788 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691403 8.094053 5.282511 6.154464 38 H 4.431330 8.048648 9.365092 7.234497 8.165488 39 H 6.775212 9.892779 11.078166 9.497961 10.455023 40 H 7.123122 9.274001 8.908950 9.031073 9.981135 41 H 4.918674 7.252549 6.638692 6.581629 7.521696 42 H 5.266867 6.498082 2.223528 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149521 0.000000 10 N 15.697914 14.237320 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324709 14 C 4.483030 2.890095 2.442430 3.774830 11.368314 15 C 4.963401 3.794779 3.314530 3.603539 10.970629 16 C 5.585583 4.287879 4.230781 4.023359 11.126631 17 C 6.164483 5.232354 5.153829 4.838834 11.390316 18 C 6.426783 5.895004 5.519399 5.128041 11.275639 19 C 5.684568 5.397181 4.753098 5.074068 11.463585 20 C 4.800755 4.314424 3.553019 4.521195 11.461355 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640515 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051636 11.345192 10.984158 4.878498 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201647 10.805739 10.184595 4.220037 3.506213 30 C 10.874595 9.433753 8.845830 2.835891 4.827376 31 C 14.590998 13.099042 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149283 3.226969 2.128905 7.345161 14.520325 34 H 5.902521 4.280466 4.497730 4.099281 11.199938 35 H 7.457929 6.976290 6.602812 5.589720 11.059168 36 H 6.045342 4.895754 4.043622 2.567279 9.705360 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961045 9.810071 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488421 40 H 12.520679 11.278812 10.552373 4.848626 3.489105 41 H 10.099779 8.806453 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124134 43 H 4.151367 2.778090 2.083262 5.080773 12.382838 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143498 2.696361 1.568594 0.000000 16 C 5.114037 5.056296 3.897941 2.589579 1.478078 17 C 5.829823 5.736911 4.983530 3.819726 2.449178 18 C 6.391357 5.868025 5.300522 4.368464 2.816441 19 C 5.870417 4.958932 4.503416 3.885667 2.438437 20 C 4.940312 3.920606 3.176360 2.672753 1.468488 21 C 5.499519 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687318 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025019 4.833169 4.740237 25 C 10.210790 9.654776 7.302049 6.185060 5.971852 26 C 11.291934 10.882152 8.500264 7.339173 7.180175 27 C 12.584528 12.072425 9.698304 8.585112 8.353679 28 C 12.902373 12.175166 9.860200 8.844150 8.506490 29 C 11.976985 11.099677 8.855915 7.920907 7.521898 30 C 10.613106 9.796623 7.529110 6.552900 6.196929 31 C 14.298763 13.510442 11.216717 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431268 34 H 5.195157 5.484125 4.174891 2.766663 2.218302 35 H 7.446405 6.914748 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268469 9.315106 7.001847 5.728342 5.882285 38 H 11.217461 11.003560 8.619533 7.404040 7.348681 39 H 13.432250 13.013718 10.622401 9.482049 9.285701 40 H 12.407170 11.372989 9.224481 8.393380 7.923667 41 H 9.941884 8.980687 6.798048 5.919333 5.502449 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663989 2.647629 22 C 3.118189 4.180238 4.713454 4.635759 3.879627 23 C 4.785091 5.671960 6.422384 6.699598 6.157466 24 C 4.860969 5.630493 6.082354 6.238042 5.773445 25 C 6.105733 6.701420 6.967916 7.142123 6.826914 26 C 7.152693 7.720117 8.096542 8.395824 8.116398 27 C 8.357580 8.823712 9.067678 9.361402 9.172608 28 C 8.656101 9.037566 9.059732 9.245419 9.128764 29 C 7.821242 8.191628 8.072443 8.128962 8.010064 30 C 6.520138 6.991681 6.968970 7.001978 6.781291 31 C 10.015430 10.325150 10.264003 10.451458 10.404204 32 H 5.661053 6.307456 6.994119 6.625286 5.796128 33 H 5.513200 6.101506 5.983732 4.897222 3.913710 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727516 2.718331 37 H 5.621234 6.458015 7.295521 7.673836 7.171087 38 H 7.187403 7.815171 8.373004 8.753633 8.424280 39 H 9.204271 9.662405 9.977053 10.338310 10.159105 40 H 8.325657 8.618098 8.322342 8.283516 8.230950 41 H 5.995441 6.456633 6.291103 6.174235 5.936761 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911177 33 H 5.010080 6.458024 8.786664 8.608775 9.785536 34 H 2.951543 3.071604 4.320594 4.694555 6.028800 35 H 4.933434 5.378256 6.852941 6.430172 7.136737 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474873 6.207073 7.351743 43 H 3.058583 4.074478 6.036184 6.089149 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642955 12.775557 11.401226 33 H 11.073784 12.194123 12.174530 11.022701 9.774940 34 H 6.933394 8.210287 8.679309 7.984154 6.664301 35 H 8.200497 9.058937 8.984143 8.029260 7.051763 36 H 6.271359 7.330507 7.305551 6.206335 4.917095 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740914 9.748208 8.641279 7.375086 43 H 8.490025 9.696163 9.919901 8.982780 7.668576 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069467 5.609525 6.086298 0.000000 35 H 10.102734 8.014937 6.976097 4.187844 0.000000 36 H 8.619636 6.899850 4.881126 3.960582 5.188712 37 H 6.628214 9.737434 9.759312 5.031193 7.670950 38 H 4.579060 11.772574 11.295523 6.808496 8.527354 39 H 2.673688 14.051947 13.176451 8.977377 9.943075 40 H 2.673785 13.254276 11.195595 8.607803 8.223834 41 H 4.593419 10.782263 8.884594 6.286243 6.423943 42 H 11.050818 5.198768 2.576540 4.790044 6.250704 43 H 11.275511 4.796829 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634698 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950988 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882813 10.717901 8.887729 43 H 3.195255 6.906437 8.553810 10.580864 9.396884 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011912 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811283915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000016 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1203 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2845 2666. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000085 -0.000000498 2 9 0.000000636 0.000001900 -0.000000477 3 9 0.000001316 -0.000000087 0.000000663 4 8 -0.000000444 0.000000020 -0.000000209 5 1 -0.000000376 0.000000112 -0.000000223 6 7 0.000000900 -0.000000085 0.000000436 7 7 0.000000099 -0.000000024 0.000000034 8 7 0.000000403 -0.000000387 0.000000334 9 7 -0.000000249 -0.000000254 -0.000000011 10 7 -0.000000672 -0.000000630 -0.000000081 11 6 0.000000359 0.000000063 0.000000183 12 6 0.000000905 -0.000000378 0.000000648 13 6 0.000000255 -0.000000632 0.000000394 14 6 0.000000052 -0.000000190 0.000000121 15 6 0.000000553 0.000000274 0.000000089 16 6 0.000000347 0.000000904 -0.000000188 17 6 0.000000682 0.000001410 -0.000000180 18 6 0.000001296 0.000001215 0.000000128 19 6 0.000001431 0.000000852 0.000000378 20 6 0.000001164 0.000000303 0.000000496 21 6 0.000000137 -0.000000241 0.000000144 22 6 -0.000000354 -0.000000113 -0.000000135 23 6 -0.000001140 0.000000048 -0.000000585 24 6 -0.000000757 -0.000000159 -0.000000312 25 6 -0.000000732 -0.000000250 -0.000000250 26 6 -0.000001172 -0.000000153 -0.000000533 27 6 -0.000001178 -0.000000241 -0.000000467 28 6 -0.000000699 -0.000000454 -0.000000166 29 6 -0.000000232 -0.000000530 0.000000116 30 6 -0.000000260 -0.000000463 0.000000058 31 6 -0.000000677 -0.000000560 -0.000000122 32 1 0.000000228 0.000000369 -0.000000050 33 1 0.000001246 -0.000000592 0.000000867 34 1 -0.000000084 0.000000922 -0.000000429 35 1 0.000001519 0.000001556 0.000000098 36 1 0.000000379 -0.000000543 0.000000404 37 1 -0.000001552 0.000000136 -0.000000826 38 1 -0.000001547 -0.000000018 -0.000000758 39 1 -0.000001518 -0.000000185 -0.000000682 40 1 0.000000126 -0.000000696 0.000000343 41 1 0.000000100 -0.000000508 0.000000262 42 1 0.000000599 -0.000000818 0.000000634 43 1 -0.000000107 -0.000000975 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000651 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 0.000000014 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.77D-11 DEPred=-1.83D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.32248774D-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: 0.95784 0.04216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 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3.14159 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 0.00000 -0.00000 0.00000 0.00000 3.12496 D3 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D5 -0.81329 -0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 0.00000 -0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 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0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76924 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00000 0.00000 -0.08939 D76 3.02496 0.00000 0.00000 0.00000 0.00000 3.02496 D77 1.25000 -0.00000 0.00000 0.00000 0.00000 1.25000 D78 -1.91883 -0.00000 0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 -0.00000 0.00000 0.00000 0.00000 -2.68621 D80 0.42814 -0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D86 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D87 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D88 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D89 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.231696D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274837 7.320912 2 9 0 -1.123061 7.876775 3.772105 3 9 0 3.835496 9.718896 3.966027 4 8 0 3.139516 5.676846 4.877748 5 1 0 3.375759 5.429609 3.957696 6 7 0 5.315260 7.409274 0.968793 7 7 0 4.492620 6.003544 2.517644 8 7 0 4.995975 7.113681 3.109387 9 7 0 2.017740 7.547264 8.472104 10 7 0 -0.450936 9.375540 15.436319 11 6 0 4.704430 6.230975 1.235753 12 6 0 5.476663 7.937749 2.169080 13 6 0 4.934623 7.259130 4.554452 14 6 0 3.531353 6.986400 5.059810 15 6 0 2.381314 8.044124 4.921550 16 6 0 1.045416 7.519560 4.568104 17 6 0 0.091966 8.346677 4.105571 18 6 0 0.284450 9.777056 4.191858 19 6 0 1.559812 10.217614 4.181919 20 6 0 2.589985 9.395359 4.385752 21 6 0 3.041194 7.614143 6.291958 22 6 0 2.292248 6.927071 7.364076 23 6 0 1.092786 5.481151 8.897043 24 6 0 1.334489 6.743304 9.357974 25 6 0 0.942931 7.293603 10.668791 26 6 0 0.244943 6.523199 11.605680 27 6 0 -0.115668 7.053191 12.831485 28 6 0 0.219797 8.374861 13.142184 29 6 0 0.916729 9.154807 12.215404 30 6 0 1.272205 8.614021 10.991724 31 6 0 -0.151409 8.928553 14.411433 32 1 0 4.408231 5.522835 0.475171 33 1 0 5.924553 8.892994 2.399442 34 1 0 0.838231 6.466225 4.697956 35 1 0 -0.579199 10.397452 4.425219 36 1 0 3.648567 8.419277 6.691396 37 1 0 0.584096 4.666020 9.389176 38 1 0 -0.023050 5.497344 11.381893 39 1 0 -0.656179 6.448263 13.550054 40 1 0 1.176551 10.179066 12.456473 41 1 0 1.812003 9.211795 10.268453 42 1 0 5.280232 8.255168 4.811202 43 1 0 5.595956 6.520742 5.014230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596946 7.037691 4.062938 4.797405 4.076061 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939053 2.486126 9 N 2.562875 5.662438 5.322119 4.204312 5.168032 10 N 9.352004 11.779302 12.249857 11.749686 12.726852 11 C 6.837592 6.565165 4.513871 4.002517 3.133133 12 C 6.900881 6.791889 3.015780 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618587 2.337415 3.603349 2.806552 3.189200 17 C 4.741174 1.344730 3.989546 4.124539 4.394820 18 C 5.671779 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514658 5.441671 24 C 2.543135 6.206951 6.646975 4.946501 5.920775 25 C 3.989144 7.223067 7.692595 6.401176 7.377799 26 C 4.705533 8.066505 9.026009 7.372919 8.336043 27 C 6.079395 9.152349 10.065486 8.703589 9.673170 28 C 6.767377 9.478910 9.953972 9.170874 10.148370 29 C 6.299369 8.779716 8.768672 8.418918 9.386888 30 C 4.984022 7.642233 7.559869 7.035236 8.002685 31 C 8.196883 10.735253 11.208325 10.596930 11.574288 32 H 7.352853 6.856092 5.488263 4.584326 3.633548 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017613 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691399 8.094053 5.282511 6.154464 38 H 4.431330 8.048640 9.365092 7.234497 8.165488 39 H 6.775211 9.892771 11.078166 9.497961 10.455023 40 H 7.123121 9.273997 8.908951 9.031073 9.981136 41 H 4.918674 7.252546 6.638693 6.581630 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892772 12.324710 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603539 10.970628 16 C 5.585586 4.287879 4.230781 4.023357 11.126627 17 C 6.164487 5.232355 5.153830 4.838831 11.390310 18 C 6.426787 5.895004 5.519400 5.128038 11.275634 19 C 5.684571 5.397181 4.753098 5.074067 11.463582 20 C 4.800757 4.314424 3.553020 4.521194 11.461354 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805740 10.184595 4.220037 3.506213 30 C 10.874596 9.433753 8.845830 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902523 4.280466 4.497731 4.099278 11.199934 35 H 7.457932 6.976290 6.602813 5.589718 11.059163 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961046 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488421 40 H 12.520681 11.278813 10.552374 4.848626 3.489105 41 H 10.099780 8.806454 8.111226 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124135 43 H 4.151366 2.778091 2.083262 5.080774 12.382840 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885668 2.438438 20 C 4.940313 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882153 8.500265 7.339173 7.180173 27 C 12.584529 12.072426 9.698305 8.585112 8.353678 28 C 12.902374 12.175167 9.860201 8.844150 8.506489 29 C 11.976986 11.099678 8.855916 7.920907 7.521897 30 C 10.613107 9.796624 7.529110 6.552900 6.196928 31 C 14.298763 13.510443 11.216718 10.236579 9.861784 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484127 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208852 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003560 8.619534 7.404040 7.348680 39 H 13.432250 13.013719 10.622402 9.482049 9.285700 40 H 12.407171 11.372990 9.224482 8.393380 7.923667 41 H 9.941885 8.980688 6.798049 5.919334 5.502449 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699597 6.157465 24 C 4.860966 5.630489 6.082351 6.238040 5.773444 25 C 6.105730 6.701415 6.967912 7.142120 6.826913 26 C 7.152689 7.720111 8.096537 8.395821 8.116396 27 C 8.357576 8.823706 9.067673 9.361399 9.172606 28 C 8.656097 9.037561 9.059728 9.245416 9.128762 29 C 7.821239 8.191624 8.072439 8.128960 8.010062 30 C 6.520135 6.991676 6.968966 7.001976 6.781290 31 C 10.015427 10.325145 10.263998 10.451455 10.404202 32 H 5.661055 6.307459 6.994121 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897225 3.913713 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718332 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187399 7.815165 8.372998 8.753630 8.424278 39 H 9.204267 9.662399 9.977048 10.338306 10.159103 40 H 8.325655 8.618094 8.322339 8.283514 8.230949 41 H 5.995439 6.456630 6.291101 6.174234 5.936760 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010080 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071602 4.320591 4.694552 6.028796 35 H 4.933434 5.378255 6.852939 6.430169 7.136732 36 H 1.084755 2.125742 4.475431 3.908258 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074478 6.036185 6.089150 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642956 12.775558 11.401227 33 H 11.073785 12.194124 12.174531 11.022702 9.774941 34 H 6.933389 8.210283 8.679305 7.984151 6.664299 35 H 8.200492 9.058932 8.984138 8.029256 7.051759 36 H 6.271360 7.330507 7.305552 6.206336 4.917096 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740915 9.748209 8.641280 7.375087 43 H 8.490027 9.696165 9.919903 8.982782 7.668577 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069463 5.609528 6.086300 0.000000 35 H 10.102729 8.014939 6.976100 4.187844 0.000000 36 H 8.619637 6.899850 4.881126 3.960581 5.188713 37 H 6.628214 9.737435 9.759312 5.031190 7.670947 38 H 4.579060 11.772574 11.295524 6.808492 8.527349 39 H 2.673688 14.051948 13.176452 8.977373 9.943069 40 H 2.673785 13.254276 11.195596 8.607801 8.223830 41 H 4.593419 10.782263 8.884596 6.286241 6.423940 42 H 11.050819 5.198769 2.576540 4.790043 6.250704 43 H 11.275512 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514892 6.336638 4.950989 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882814 10.717902 8.887730 43 H 3.195254 6.906438 8.553812 10.580866 9.396885 41 42 43 41 H 0.000000 42 H 6.536462 0.000000 43 H 7.011913 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811966757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2450 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2002 760. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000092 -0.000000557 2 9 0.000000585 0.000001889 -0.000000562 3 9 0.000001329 -0.000000080 0.000000806 4 8 -0.000000404 -0.000000011 -0.000000222 5 1 -0.000000355 0.000000082 -0.000000203 6 7 0.000000806 -0.000000015 0.000000479 7 7 0.000000198 -0.000000163 0.000000123 8 7 0.000000485 -0.000000355 0.000000334 9 7 -0.000000283 -0.000000253 -0.000000040 10 7 -0.000000625 -0.000000625 -0.000000084 11 6 0.000000420 0.000000085 0.000000144 12 6 0.000000824 -0.000000337 0.000000604 13 6 0.000000241 -0.000000639 0.000000381 14 6 0.000000078 -0.000000130 0.000000060 15 6 0.000000393 0.000000290 0.000000209 16 6 0.000000351 0.000000894 -0.000000163 17 6 0.000000889 0.000001275 -0.000000210 18 6 0.000001271 0.000001367 0.000000042 19 6 0.000001547 0.000000639 0.000000481 20 6 0.000001102 0.000000387 0.000000309 21 6 0.000000015 -0.000000200 0.000000148 22 6 -0.000000355 -0.000000144 -0.000000095 23 6 -0.000001168 0.000000027 -0.000000588 24 6 -0.000000645 -0.000000142 -0.000000275 25 6 -0.000000709 -0.000000247 -0.000000255 26 6 -0.000001149 -0.000000175 -0.000000498 27 6 -0.000001114 -0.000000279 -0.000000439 28 6 -0.000000683 -0.000000452 -0.000000166 29 6 -0.000000279 -0.000000531 0.000000085 30 6 -0.000000298 -0.000000435 0.000000020 31 6 -0.000000730 -0.000000553 -0.000000072 32 1 0.000000234 0.000000364 -0.000000034 33 1 0.000001205 -0.000000611 0.000000845 34 1 -0.000000083 0.000001000 -0.000000448 35 1 0.000001488 0.000001577 0.000000118 36 1 0.000000348 -0.000000530 0.000000398 37 1 -0.000001548 0.000000137 -0.000000823 38 1 -0.000001525 -0.000000015 -0.000000751 39 1 -0.000001492 -0.000000190 -0.000000660 40 1 0.000000099 -0.000000680 0.000000337 41 1 0.000000065 -0.000000510 0.000000242 42 1 0.000000603 -0.000000815 0.000000631 43 1 -0.000000124 -0.000000990 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000095 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 Trust test= 0.00D+00 RLast= 7.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.96619230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05036 0.94964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 -0.00000 1.97120 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A59 2.08869 -0.00000 -0.00000 0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 0.00000 0.00000 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-2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00000 -0.00000 -0.08939 D76 3.02496 -0.00000 -0.00000 -0.00000 -0.00000 3.02496 D77 1.25000 0.00000 -0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 0.00000 -0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D86 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D87 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D88 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.571020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736380 5.274838 7.320911 2 9 0 -1.123060 7.876774 3.772099 3 9 0 3.835497 9.718897 3.966029 4 8 0 3.139515 5.676846 4.877749 5 1 0 3.375759 5.429609 3.957696 6 7 0 5.315260 7.409274 0.968794 7 7 0 4.492622 6.003543 2.517645 8 7 0 4.995975 7.113681 3.109389 9 7 0 2.017739 7.547264 8.472104 10 7 0 -0.450931 9.375539 15.436322 11 6 0 4.704432 6.230975 1.235755 12 6 0 5.476662 7.937750 2.169082 13 6 0 4.934622 7.259130 4.554453 14 6 0 3.531352 6.986400 5.059810 15 6 0 2.381313 8.044125 4.921549 16 6 0 1.045415 7.519560 4.568102 17 6 0 0.091966 8.346677 4.105566 18 6 0 0.284450 9.777055 4.191853 19 6 0 1.559812 10.217614 4.181917 20 6 0 2.589984 9.395359 4.385751 21 6 0 3.041192 7.614144 6.291958 22 6 0 2.292245 6.927072 7.364076 23 6 0 1.092783 5.481152 8.897043 24 6 0 1.334488 6.743304 9.357974 25 6 0 0.942931 7.293603 10.668791 26 6 0 0.244943 6.523199 11.605681 27 6 0 -0.115666 7.053190 12.831486 28 6 0 0.219800 8.374861 13.142185 29 6 0 0.916730 9.154807 12.215405 30 6 0 1.272205 8.614021 10.991724 31 6 0 -0.151405 8.928552 14.411435 32 1 0 4.408234 5.522834 0.475172 33 1 0 5.924551 8.892996 2.399443 34 1 0 0.838231 6.466225 4.697953 35 1 0 -0.579200 10.397452 4.425213 36 1 0 3.648564 8.419278 6.691396 37 1 0 0.584092 4.666021 9.389175 38 1 0 -0.023049 5.497343 11.381894 39 1 0 -0.656177 6.448262 13.550055 40 1 0 1.176553 10.179065 12.456474 41 1 0 1.812002 9.211795 10.268453 42 1 0 5.280231 8.255168 4.811203 43 1 0 5.595956 6.520742 5.014232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313863 0.981547 0.000000 6 N 7.596946 7.037687 4.062939 4.797405 4.076061 7 N 5.585628 6.051325 4.041470 2.740021 1.910636 8 N 5.634113 6.201942 2.977867 2.939053 2.486126 9 N 2.562875 5.662442 5.322118 4.204312 5.168032 10 N 9.352004 11.779311 12.249856 11.749685 12.726852 11 C 6.837591 6.565162 4.513873 4.002517 3.133133 12 C 6.900881 6.791886 3.015780 4.232117 3.728767 13 C 4.671131 6.139143 2.757675 2.414654 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618587 2.337415 3.603349 2.806552 3.189200 17 C 4.741175 1.344730 3.989546 4.124538 4.394820 18 C 5.671779 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235869 2.400579 3.214484 22 C 1.743768 5.046637 4.660754 2.909081 3.875541 23 C 1.714927 6.075691 7.056618 4.514658 5.441671 24 C 2.543135 6.206956 6.646974 4.946501 5.920775 25 C 3.989144 7.223072 7.692594 6.401176 7.377799 26 C 4.705533 8.066512 9.026009 7.372919 8.336043 27 C 6.079395 9.152357 10.065485 8.703589 9.673170 28 C 6.767377 9.478918 9.953970 9.170874 10.148370 29 C 6.299369 8.779723 8.768671 8.418918 9.386888 30 C 4.984022 7.642239 7.559868 7.035236 8.002685 31 C 8.196883 10.735261 11.208324 10.596930 11.574288 32 H 7.352853 6.856090 5.488265 4.584326 3.633548 33 H 7.406260 7.251600 2.738695 4.923620 4.573788 34 H 3.017613 2.587183 4.483212 2.439541 2.839297 35 H 6.323619 2.660105 4.490082 6.026421 6.367083 36 H 3.733664 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691401 8.094053 5.282511 6.154464 38 H 4.431330 8.048646 9.365091 7.234497 8.165488 39 H 6.775211 9.892779 11.078165 9.497961 10.455024 40 H 7.123121 9.274004 8.908950 9.031073 9.981135 41 H 4.918674 7.252551 6.638692 6.581630 7.521696 42 H 5.266867 6.498081 2.223528 3.351841 3.512730 43 H 4.665766 6.966124 3.798175 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149521 0.000000 10 N 15.697914 14.237320 13.665214 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602166 13 C 3.608930 2.433198 1.453661 4.892772 12.324708 14 C 4.483030 2.890095 2.442430 3.774830 11.368314 15 C 4.963401 3.794780 3.314530 3.603539 10.970630 16 C 5.585584 4.287880 4.230781 4.023359 11.126631 17 C 6.164484 5.232355 5.153829 4.838834 11.390317 18 C 6.426783 5.895005 5.519399 5.128042 11.275641 19 C 5.684569 5.397182 4.753098 5.074069 11.463586 20 C 4.800756 4.314425 3.553020 4.521194 11.461355 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579283 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051636 11.345192 10.984158 4.878497 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201647 10.805739 10.184595 4.220037 3.506213 30 C 10.874596 9.433753 8.845830 2.835891 4.827376 31 C 14.590998 13.099042 12.550918 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345161 14.520325 34 H 5.902521 4.280466 4.497730 4.099280 11.199938 35 H 7.457928 6.976290 6.602812 5.589722 11.059171 36 H 6.045342 4.895754 4.043622 2.567279 9.705360 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961046 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488421 40 H 12.520680 11.278813 10.552373 4.848626 3.489105 41 H 10.099780 8.806454 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124133 43 H 4.151367 2.778090 2.083262 5.080773 12.382837 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143498 2.696361 1.568594 0.000000 16 C 5.114038 5.056296 3.897941 2.589579 1.478078 17 C 5.829824 5.736911 4.983530 3.819726 2.449178 18 C 6.391357 5.868025 5.300522 4.368464 2.816441 19 C 5.870417 4.958931 4.503416 3.885668 2.438438 20 C 4.940313 3.920607 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382391 6.025019 4.833169 4.740236 25 C 10.210790 9.654776 7.302049 6.185059 5.971852 26 C 11.291935 10.882152 8.500264 7.339173 7.180174 27 C 12.584529 12.072425 9.698304 8.585112 8.353679 28 C 12.902374 12.175166 9.860200 8.844150 8.506490 29 C 11.976986 11.099676 8.855915 7.920907 7.521898 30 C 10.613106 9.796623 7.529109 6.552900 6.196929 31 C 14.298763 13.510442 11.216717 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054634 4.431268 34 H 5.195158 5.484125 4.174891 2.766663 2.218302 35 H 7.446405 6.914747 6.345708 5.379092 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003560 8.619533 7.404040 7.348681 39 H 13.432250 13.013718 10.622401 9.482049 9.285701 40 H 12.407171 11.372989 9.224480 8.393380 7.923668 41 H 9.941885 8.980687 6.798048 5.919333 5.502449 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743641 4.085126 3.663990 2.647629 22 C 3.118188 4.180238 4.713454 4.635759 3.879627 23 C 4.785090 5.671959 6.422383 6.699598 6.157465 24 C 4.860968 5.630492 6.082354 6.238042 5.773444 25 C 6.105732 6.701419 6.967916 7.142123 6.826914 26 C 7.152692 7.720116 8.096541 8.395824 8.116397 27 C 8.357579 8.823712 9.067678 9.361402 9.172608 28 C 8.656101 9.037567 9.059733 9.245419 9.128763 29 C 7.821243 8.191629 8.072444 8.128963 8.010064 30 C 6.520138 6.991681 6.968971 7.001979 6.781291 31 C 10.015431 10.325151 10.264004 10.451459 10.404204 32 H 5.661055 6.307457 6.994120 6.625287 5.796129 33 H 5.513199 6.101505 5.983731 4.897221 3.913710 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397861 4.405513 3.727518 2.718331 37 H 5.621232 6.458013 7.295520 7.673836 7.171087 38 H 7.187402 7.815169 8.373003 8.753632 8.424279 39 H 9.204270 9.662405 9.977053 10.338310 10.159105 40 H 8.325658 8.618099 8.322344 8.283518 8.230950 41 H 5.995441 6.456634 6.291105 6.174237 5.936761 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010079 6.458024 8.786664 8.608775 9.785536 34 H 2.951543 3.071603 4.320593 4.694554 6.028799 35 H 4.933435 5.378257 6.852941 6.430173 7.136738 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058583 4.074478 6.036185 6.089149 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247119 13.642956 12.775558 11.401227 33 H 11.073784 12.194123 12.174529 11.022700 9.774940 34 H 6.933393 8.210286 8.679308 7.984154 6.664301 35 H 8.200498 9.058939 8.984146 8.029263 7.051765 36 H 6.271359 7.330507 7.305551 6.206335 4.917096 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632426 9.740914 9.748208 8.641279 7.375086 43 H 8.490026 9.696163 9.919901 8.982780 7.668575 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461295 4.166536 0.000000 34 H 10.069467 5.609527 6.086297 0.000000 35 H 10.102737 8.014938 6.976096 4.187844 0.000000 36 H 8.619636 6.899850 4.881126 3.960582 5.188714 37 H 6.628214 9.737435 9.759312 5.031191 7.670949 38 H 4.579060 11.772574 11.295523 6.808495 8.527355 39 H 2.673688 14.051948 13.176451 8.977377 9.943077 40 H 2.673785 13.254277 11.195594 8.607804 8.223838 41 H 4.593419 10.782263 8.884594 6.286243 6.423946 42 H 11.050818 5.198769 2.576540 4.790043 6.250704 43 H 11.275510 4.796829 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634698 2.242910 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950989 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882813 10.717901 8.887729 43 H 3.195255 6.906438 8.553811 10.580865 9.396883 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 7.011912 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811267677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 851. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2836 2048. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 0.000000058 -0.000000500 2 9 0.000000649 0.000001954 -0.000000371 3 9 0.000001320 -0.000000116 0.000000578 4 8 -0.000000408 0.000000002 -0.000000211 5 1 -0.000000395 0.000000100 -0.000000239 6 7 0.000000933 -0.000000108 0.000000490 7 7 -0.000000081 0.000000001 0.000000074 8 7 0.000000444 -0.000000419 0.000000364 9 7 -0.000000356 -0.000000210 -0.000000052 10 7 -0.000000785 -0.000000591 -0.000000073 11 6 0.000000323 0.000000181 0.000000140 12 6 0.000001030 -0.000000439 0.000000582 13 6 0.000000258 -0.000000646 0.000000383 14 6 0.000000056 -0.000000158 0.000000083 15 6 0.000000559 0.000000273 0.000000145 16 6 0.000000323 0.000000894 -0.000000271 17 6 0.000000697 0.000001360 -0.000000236 18 6 0.000001321 0.000001302 0.000000204 19 6 0.000001454 0.000000719 0.000000458 20 6 0.000001094 0.000000372 0.000000384 21 6 0.000000126 -0.000000228 0.000000143 22 6 -0.000000307 -0.000000163 -0.000000089 23 6 -0.000001127 0.000000033 -0.000000570 24 6 -0.000000715 -0.000000162 -0.000000298 25 6 -0.000000698 -0.000000261 -0.000000248 26 6 -0.000001171 -0.000000162 -0.000000512 27 6 -0.000001189 -0.000000257 -0.000000485 28 6 -0.000000706 -0.000000431 -0.000000158 29 6 -0.000000256 -0.000000542 0.000000096 30 6 -0.000000224 -0.000000448 0.000000071 31 6 -0.000000614 -0.000000585 -0.000000136 32 1 0.000000196 0.000000383 -0.000000037 33 1 0.000001277 -0.000000618 0.000000864 34 1 -0.000000084 0.000000950 -0.000000433 35 1 0.000001527 0.000001558 0.000000145 36 1 0.000000363 -0.000000545 0.000000399 37 1 -0.000001542 0.000000144 -0.000000826 38 1 -0.000001535 -0.000000006 -0.000000756 39 1 -0.000001531 -0.000000179 -0.000000679 40 1 0.000000111 -0.000000689 0.000000341 41 1 0.000000102 -0.000000521 0.000000263 42 1 0.000000608 -0.000000814 0.000000633 43 1 -0.000000117 -0.000000983 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000101 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= -2.27D-12 DEPred=-4.57D-12 R= 4.97D-01 Trust test= 4.97D-01 RLast= 7.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.89784541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.01681 -0.01681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00001 -0.00001 2.96420 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79317 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61406 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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3.04043 D55 -2.52422 0.00000 -0.00000 0.00003 0.00003 -2.52420 D56 0.48890 0.00000 -0.00000 0.00002 0.00002 0.48892 D57 1.18737 0.00000 -0.00000 0.00004 0.00004 1.18742 D58 -2.08269 0.00000 -0.00000 0.00004 0.00004 -2.08265 D59 -0.21595 0.00000 -0.00000 0.00001 0.00001 -0.21594 D60 -2.56736 0.00000 -0.00000 0.00002 0.00002 -2.56735 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31307 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00001 0.00001 3.13290 D64 -0.20422 0.00000 -0.00000 0.00001 0.00001 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00002 -0.00002 2.76922 D74 -0.23946 0.00000 0.00000 -0.00001 -0.00001 -0.23947 D75 -0.08939 0.00000 -0.00000 0.00008 0.00008 -0.08931 D76 3.02496 0.00000 -0.00000 0.00008 0.00008 3.02504 D77 1.25000 0.00000 -0.00000 0.00007 0.00007 1.25007 D78 -1.91883 0.00000 -0.00000 0.00007 0.00007 -1.91877 D79 -2.68621 0.00000 -0.00000 0.00007 0.00007 -2.68615 D80 0.42814 0.00000 -0.00000 0.00006 0.00006 0.42820 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00002 -0.00002 -3.13558 D83 3.13969 0.00000 0.00000 0.00001 0.00001 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13882 -0.00000 0.00000 0.00004 0.00004 3.13885 D86 -0.00279 0.00000 0.00000 0.00004 0.00004 -0.00275 D87 -0.00363 0.00000 0.00000 0.00005 0.00005 -0.00358 D88 3.13795 0.00000 0.00000 0.00006 0.00006 3.13801 D89 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14159 D90 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D91 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D92 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14158 D93 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D94 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D95 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14152 D108 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.127093D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736509 5.274787 7.320948 2 9 0 -1.123081 7.876867 3.772316 3 9 0 3.835524 9.718864 3.965985 4 8 0 3.139520 5.676827 4.877728 5 1 0 3.375719 5.429608 3.957659 6 7 0 5.315222 7.409269 0.968739 7 7 0 4.492527 6.003562 2.517581 8 7 0 4.995952 7.113663 3.109334 9 7 0 2.017792 7.547241 8.472105 10 7 0 -0.451152 9.375611 15.436202 11 6 0 4.704331 6.231000 1.235691 12 6 0 5.476673 7.937718 2.169032 13 6 0 4.934641 7.259092 4.554403 14 6 0 3.531380 6.986374 5.059795 15 6 0 2.381359 8.044118 4.921582 16 6 0 1.045433 7.519587 4.568188 17 6 0 0.091975 8.346734 4.105726 18 6 0 0.284494 9.777108 4.192038 19 6 0 1.559866 10.217635 4.182036 20 6 0 2.590033 9.395354 4.385790 21 6 0 3.041269 7.614109 6.291968 22 6 0 2.292328 6.927038 7.364090 23 6 0 1.092890 5.481109 8.897069 24 6 0 1.334551 6.743278 9.357980 25 6 0 0.942948 7.293593 10.668776 26 6 0 0.245007 6.523171 11.605687 27 6 0 -0.115660 7.053182 12.831466 28 6 0 0.219701 8.374890 13.142119 29 6 0 0.916589 9.154853 12.215321 30 6 0 1.272121 8.614047 10.991665 31 6 0 -0.151570 8.928604 14.411340 32 1 0 4.408081 5.522887 0.475103 33 1 0 5.924619 8.892934 2.399401 34 1 0 0.838235 6.466253 4.698028 35 1 0 -0.579128 10.397518 4.425466 36 1 0 3.648667 8.419226 6.691402 37 1 0 0.584210 4.665976 9.389207 38 1 0 -0.022903 5.497286 11.381936 39 1 0 -0.656136 6.448240 13.550051 40 1 0 1.176331 10.179140 12.456354 41 1 0 1.811883 9.211835 10.268379 42 1 0 5.280270 8.255122 4.811156 43 1 0 5.595977 6.520689 5.014154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247940 0.000000 3 F 5.950753 5.293224 0.000000 4 O 2.845945 4.922588 4.201637 0.000000 5 H 3.744689 5.124707 4.313839 0.981547 0.000000 6 N 7.596957 7.037786 4.062908 4.797419 4.076073 7 N 5.585614 6.051337 4.041411 2.740014 1.910630 8 N 5.634104 6.201982 2.977838 2.939056 2.486131 9 N 2.562875 5.662310 5.322143 4.204315 5.168032 10 N 9.352004 11.778963 12.249869 11.749694 12.726855 11 C 6.837592 6.565217 4.513815 4.002520 3.133137 12 C 6.900889 6.791978 3.015774 4.232132 3.728781 13 C 4.671112 6.139161 2.757676 2.414655 2.476560 14 C 3.356174 4.910661 2.958957 1.378991 1.913754 15 C 3.720481 3.691868 2.415064 2.486120 2.958641 16 C 3.618619 2.337416 3.603343 2.806560 3.189199 17 C 4.741203 1.344729 3.989540 4.124550 4.394829 18 C 5.671801 2.401739 3.558694 5.043178 5.339603 19 C 5.857962 3.584029 2.339673 4.857801 5.125706 20 C 5.130568 4.058246 1.353567 3.790960 4.065432 21 C 2.869429 4.874372 3.235898 2.400581 3.214483 22 C 1.743769 5.046587 4.660780 2.909082 3.875539 23 C 1.714926 6.075630 7.056642 4.514655 5.441667 24 C 2.543135 6.206821 6.646998 4.946503 5.920774 25 C 3.989144 7.222870 7.692616 6.401180 7.377798 26 C 4.705531 8.066341 9.026035 7.372919 8.336040 27 C 6.079394 9.152135 10.065509 8.703592 9.673168 28 C 6.767376 9.478624 9.953988 9.170881 10.148372 29 C 6.299370 8.779398 8.768684 8.418928 9.386892 30 C 4.984023 7.641953 7.559883 7.035245 8.002688 31 C 8.196882 10.734935 11.208339 10.596938 11.574290 32 H 7.352853 6.856135 5.488197 4.584326 3.633548 33 H 7.406273 7.251714 2.738734 4.923639 4.573804 34 H 3.017648 2.587186 4.483203 2.439549 2.839297 35 H 6.323636 2.660107 4.490083 6.026425 6.367086 36 H 3.733654 5.620035 3.025206 3.327070 4.060255 37 H 2.444614 6.691348 8.094076 5.282507 6.154460 38 H 4.431327 8.048548 9.365122 7.234493 8.165483 39 H 6.775209 9.892579 11.078190 9.497961 10.455020 40 H 7.123123 9.273633 8.908958 9.031086 9.981141 41 H 4.918677 7.252241 6.638703 6.581643 7.521703 42 H 5.266849 6.498089 2.223544 3.351842 3.512734 43 H 4.665733 6.966141 3.798181 2.600941 2.690016 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197108 6.630506 6.149532 0.000000 10 N 15.697932 14.237326 13.665249 7.611654 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200351 14.602207 13 C 3.608930 2.433200 1.453662 4.892794 12.324771 14 C 4.483043 2.890082 2.442432 3.774835 11.368326 15 C 4.963421 3.794749 3.314526 3.603509 10.970562 16 C 5.585634 4.287864 4.230796 4.023284 11.126470 17 C 6.164563 5.232353 5.153858 4.838721 11.390051 18 C 6.426861 5.894998 5.519422 5.127924 11.275354 19 C 5.684619 5.397159 4.753106 5.073991 11.463396 20 C 4.800774 4.314388 3.553013 4.521167 11.461274 21 C 5.792201 4.352701 3.768341 2.409351 9.945698 22 C 7.090201 5.402068 5.044538 1.299122 8.870242 23 C 9.187182 7.247645 7.169170 2.303245 7.766046 24 C 9.309600 7.570406 7.251801 1.377661 6.860226 25 C 10.640530 8.983634 8.579300 2.458657 5.385784 26 C 11.816806 10.045152 9.752342 3.743103 4.826376 27 C 13.051650 11.345189 10.984175 4.878498 3.505835 28 C 13.232080 11.694488 11.183025 5.072196 2.591197 29 C 12.201665 10.805745 10.184628 4.220039 3.506213 30 C 10.874613 9.433756 8.845859 2.835892 4.827376 31 C 14.591015 13.099046 12.550950 6.472156 1.157544 32 H 2.150585 2.099975 3.132942 8.588570 16.195373 33 H 2.149284 3.226968 2.128905 7.345197 14.520386 34 H 5.902567 4.280454 4.497744 4.099212 11.199788 35 H 7.458012 6.976285 6.602834 5.589575 11.058797 36 H 6.045353 4.895744 4.043623 2.567297 9.705396 37 H 10.040539 8.017688 8.055523 3.346330 7.734261 38 H 11.856894 9.961035 9.810073 4.102910 5.626888 39 H 13.959588 12.182851 11.891066 5.843221 3.488422 40 H 12.520699 11.278822 10.552414 4.848628 3.489105 41 H 10.099799 8.806460 8.111261 2.457615 5.643983 42 H 3.934572 3.309161 2.068808 4.954534 12.124203 43 H 4.151359 2.778110 2.083264 5.080811 12.382949 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481933 2.538568 0.000000 14 C 4.070648 3.611887 1.516225 0.000000 15 C 4.719045 4.143527 2.696356 1.568589 0.000000 16 C 5.114052 5.056350 3.897947 2.589581 1.478080 17 C 5.829859 5.736989 4.983542 3.819730 2.449179 18 C 6.391387 5.868102 5.300526 4.368463 2.816440 19 C 5.870423 4.958990 4.503415 3.885663 2.438433 20 C 4.940295 3.920639 3.176356 2.672752 1.468488 21 C 5.499518 4.799429 2.594230 1.467143 1.580616 22 C 6.622651 6.176581 3.871230 2.616973 2.687311 23 C 8.503032 8.397557 6.064571 4.789230 4.902414 24 C 8.808486 8.382412 6.025037 4.833171 4.740213 25 C 10.210788 9.654802 7.302080 6.185065 5.971813 26 C 11.291932 10.882174 8.500285 7.339175 7.180148 27 C 12.584526 12.072452 9.698336 8.585117 8.353642 28 C 12.902372 12.175201 9.860251 8.844159 8.506433 29 C 11.976985 11.099716 8.855976 7.920920 7.521828 30 C 10.613106 9.796659 7.529164 6.552912 6.196865 31 C 14.298761 13.510480 11.216774 10.236590 9.861721 32 H 1.080594 3.137306 4.464567 4.891810 5.498671 33 H 3.151066 1.079891 2.879849 4.054659 4.431318 34 H 5.195173 5.484172 4.174897 2.766665 2.218303 35 H 7.446440 6.914827 6.345706 5.379085 3.814329 36 H 5.972231 4.901560 2.750710 2.174617 2.208854 37 H 9.268469 9.315118 7.001845 5.728339 5.882284 38 H 11.217458 11.003574 8.619537 7.404038 7.348674 39 H 13.432247 13.013742 10.622427 9.482052 9.285670 40 H 12.407170 11.373034 9.224555 8.393396 7.923585 41 H 9.941885 8.980729 6.798114 5.919349 5.502373 42 H 4.148822 2.668359 1.085108 2.174893 2.908677 43 H 3.893036 3.180711 1.092691 2.116957 3.558535 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445851 0.000000 19 C 2.773665 2.379243 1.349347 0.000000 20 C 2.436711 2.723662 2.344949 1.333756 0.000000 21 C 2.638885 3.743625 4.085105 3.663976 2.647633 22 C 3.118162 4.180195 4.713408 4.635731 3.879624 23 C 4.785066 5.671913 6.422338 6.699573 6.157466 24 C 4.860901 5.630385 6.082245 6.237974 5.773423 25 C 6.105633 6.701260 6.967751 7.142017 6.826874 26 C 7.152616 7.719987 8.096410 8.395743 8.116371 27 C 8.357478 8.823544 9.067504 9.361292 9.172567 28 C 8.655962 9.037339 9.059491 9.245260 9.128697 29 C 7.821082 8.191371 8.072163 8.128774 8.009981 30 C 6.519992 6.991449 6.968720 7.001810 6.781218 31 C 10.015278 10.324900 10.263735 10.451281 10.404128 32 H 5.661056 6.307480 6.994138 6.625280 5.796100 33 H 5.513273 6.101608 5.983838 4.897315 3.913775 34 H 1.081342 2.108064 3.394763 3.854849 3.427232 35 H 3.307877 2.181359 1.088687 2.160303 3.324076 36 H 3.477674 4.397844 4.405488 3.727503 2.718341 37 H 5.621214 6.457975 7.295483 7.673816 7.171089 38 H 7.187365 7.815100 8.372933 8.753594 8.424276 39 H 9.204183 9.662257 9.976901 10.338216 10.159073 40 H 8.325474 8.617803 8.322014 8.283292 8.230849 41 H 5.995276 6.456375 6.290817 6.174036 5.936670 42 H 4.305101 5.236834 5.259042 4.253076 2.952701 43 H 4.680185 5.869729 6.284265 5.536246 4.206452 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864374 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023476 2.507536 1.399454 27 C 7.283260 5.975493 4.405847 3.776806 2.419851 28 C 7.447456 6.306955 5.211226 4.269047 2.794587 29 C 6.478755 5.512735 4.953611 3.762284 2.420079 30 C 5.120246 4.128695 3.772898 2.484472 1.398647 31 C 8.823056 7.722864 6.621260 5.702688 4.228240 32 H 6.330664 7.342084 9.051064 9.478473 10.911165 33 H 5.010108 6.458051 8.786686 8.608808 9.785576 34 H 2.951538 3.071579 4.320567 4.694488 6.028705 35 H 4.933403 5.378197 6.852879 6.430034 7.136525 36 H 1.084755 2.125745 4.475432 3.908270 4.940392 37 H 4.931685 3.482982 1.079536 2.208884 2.944548 38 H 6.306969 4.852584 2.723935 2.737074 2.160598 39 H 8.228597 6.869410 5.064057 4.650090 3.401975 40 H 6.932318 6.144328 5.894655 4.629266 3.402394 41 H 4.458247 3.726395 4.039276 2.674032 2.143599 42 H 2.759860 4.148383 6.474873 6.207091 7.351776 43 H 3.058579 4.074483 6.036187 6.089181 7.363614 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716863 2.452447 1.433654 2.452479 3.717528 32 H 11.925672 13.247103 13.642938 12.775539 11.401210 33 H 11.073819 12.194164 12.174582 11.022760 9.774995 34 H 6.933318 8.210190 8.679179 7.984008 6.664169 35 H 8.200325 9.058710 8.983830 8.028899 7.051444 36 H 6.271373 7.330527 7.305582 6.206374 4.917132 37 H 2.911531 4.247084 5.288975 5.314829 4.316059 38 H 1.083642 2.128510 3.381967 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387094 3.865827 3.390266 2.143684 1.082514 42 H 8.632449 9.740950 9.748264 8.641347 7.375146 43 H 8.490064 9.696222 9.919991 8.982889 7.668671 31 32 33 34 35 31 C 0.000000 32 H 15.053505 0.000000 33 H 13.461353 4.166536 0.000000 34 H 10.069325 5.609531 6.086360 0.000000 35 H 10.102386 8.014964 6.976205 4.187845 0.000000 36 H 8.619670 6.899845 4.881150 3.960577 5.188675 37 H 6.628212 9.737430 9.759331 5.031171 7.670897 38 H 4.579059 11.772565 11.295547 6.808457 8.527259 39 H 2.673689 14.051933 13.176489 8.977292 9.942876 40 H 2.673786 13.254255 11.195663 8.607639 8.223411 41 H 4.593418 10.782246 8.884656 6.286097 6.423583 42 H 11.050882 5.198767 2.576539 4.790045 6.250692 43 H 11.275613 4.796841 3.545770 4.768544 7.314935 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242907 0.000000 39 H 8.334097 4.693351 2.450718 0.000000 40 H 6.514938 6.336638 4.950989 4.298106 0.000000 41 H 4.098386 4.790089 4.290025 4.949539 2.475245 42 H 2.494871 7.476196 8.882818 10.717930 8.887813 43 H 3.195250 6.906436 8.553819 10.580912 9.397014 41 42 43 41 H 0.000000 42 H 6.536535 0.000000 43 H 7.012026 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203101 0.0637713 0.0616461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4841071112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000050 -0.000021 0.000018 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1182 236. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001004 0.000000111 -0.000000604 2 9 0.000000618 0.000001790 -0.000000553 3 9 0.000001239 -0.000000067 0.000000771 4 8 -0.000000514 0.000000077 -0.000000183 5 1 -0.000000350 0.000000029 -0.000000276 6 7 0.000000798 -0.000000115 0.000000408 7 7 0.000000310 -0.000000095 0.000000011 8 7 0.000000654 -0.000000318 0.000000444 9 7 -0.000000250 -0.000000403 -0.000000060 10 7 -0.000000198 -0.000001293 -0.000001396 11 6 0.000000344 0.000000010 0.000000199 12 6 0.000000721 -0.000000394 0.000000781 13 6 -0.000000184 -0.000000680 0.000000302 14 6 0.000000381 -0.000000022 0.000000057 15 6 0.000000263 0.000000069 0.000000360 16 6 0.000000261 0.000000951 -0.000000223 17 6 0.000000786 0.000001602 -0.000000078 18 6 0.000001294 0.000001077 -0.000000092 19 6 0.000001422 0.000000686 0.000000339 20 6 0.000001322 0.000000735 0.000000530 21 6 0.000000088 -0.000000258 0.000000051 22 6 -0.000000360 -0.000000172 -0.000000032 23 6 -0.000001110 0.000000178 -0.000000636 24 6 -0.000000759 -0.000000041 -0.000000289 25 6 -0.000000760 -0.000000130 -0.000000237 26 6 -0.000001089 -0.000000019 -0.000000623 27 6 -0.000001123 -0.000000130 -0.000000497 28 6 -0.000000700 -0.000000557 -0.000000161 29 6 -0.000000263 -0.000000591 0.000000139 30 6 -0.000000338 -0.000000730 -0.000000047 31 6 -0.000001153 0.000000217 0.000001369 32 1 0.000000252 0.000000379 -0.000000110 33 1 0.000001269 -0.000000560 0.000000830 34 1 -0.000000117 0.000000847 -0.000000442 35 1 0.000001567 0.000001606 0.000000141 36 1 0.000000372 -0.000000457 0.000000402 37 1 -0.000001526 0.000000074 -0.000000805 38 1 -0.000001559 -0.000000084 -0.000000789 39 1 -0.000001517 -0.000000167 -0.000000622 40 1 0.000000128 -0.000000705 0.000000395 41 1 0.000000146 -0.000000498 0.000000204 42 1 0.000000634 -0.000000822 0.000000651 43 1 0.000000004 -0.000001132 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001549 RMS 0.000000139 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= 9.05D-11 DEPred=-1.13D-10 R=-8.03D-01 Trust test=-8.03D-01 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.25371667D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46020 0.53980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96420 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79317 0.00000 -0.00000 0.00000 -0.00000 2.79317 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 -0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 -0.00000 -0.00000 -0.00000 2.64459 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 0.00000 0.00000 0.00000 2.61406 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 -0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 -0.00000 0.00000 -0.00000 2.00675 A24 2.12689 -0.00000 0.00000 0.00000 0.00000 2.12689 A25 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 -0.00000 0.00000 -0.00000 2.03131 A27 2.15131 0.00000 -0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 0.00000 1.94737 A29 2.08070 0.00000 0.00001 -0.00000 0.00001 2.08071 A30 2.10288 -0.00000 -0.00000 0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 0.00000 0.00000 -0.00000 0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 0.00000 -0.00000 2.09991 A34 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 0.00000 2.03576 A38 2.06116 0.00000 -0.00000 0.00000 -0.00000 2.06116 A39 2.17162 -0.00000 -0.00000 0.00000 -0.00000 2.17162 A40 2.12660 0.00000 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2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 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0.00001 -3.12942 D19 0.01040 -0.00000 0.00001 0.00000 0.00001 0.01041 D20 -0.87074 -0.00000 -0.00002 0.00000 -0.00002 -0.87076 D21 -3.02766 -0.00000 -0.00002 0.00000 -0.00002 -3.02768 D22 1.18547 -0.00000 -0.00002 0.00000 -0.00002 1.18545 D23 2.25214 -0.00000 -0.00003 0.00000 -0.00003 2.25211 D24 0.09522 -0.00000 -0.00003 0.00000 -0.00003 0.09519 D25 -1.97484 -0.00000 -0.00003 0.00000 -0.00003 -1.97486 D26 -0.00782 0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 0.00000 -0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D29 -3.14066 -0.00000 -0.00001 0.00000 -0.00001 -3.14066 D30 1.15053 -0.00000 -0.00000 0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 -0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 -0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86128 -0.00000 0.00000 -0.00000 0.00000 2.86128 D38 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55268 D39 -0.03780 -0.00000 -0.00001 0.00000 -0.00001 -0.03781 D40 -2.56359 -0.00000 -0.00000 0.00000 -0.00000 -2.56360 D41 2.45001 -0.00000 -0.00001 0.00000 -0.00001 2.45000 D42 -0.07579 -0.00000 -0.00000 0.00000 -0.00000 -0.07579 D43 0.10075 0.00000 0.00001 -0.00000 0.00001 0.10076 D44 2.67439 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36222 0.00000 0.00001 -0.00000 0.00001 -2.36221 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85106 0.00000 0.00002 -0.00000 0.00001 -2.85105 D48 0.30500 0.00000 0.00001 -0.00000 0.00001 0.30501 D49 -0.25559 0.00000 0.00001 -0.00000 0.00001 -0.25558 D50 2.90047 0.00000 0.00000 -0.00000 0.00000 2.90048 D51 2.32407 0.00000 0.00002 -0.00000 0.00001 2.32408 D52 -0.80306 0.00000 0.00001 -0.00000 0.00001 -0.80305 D53 0.02732 -0.00000 -0.00002 0.00000 -0.00002 0.02730 D54 3.04043 -0.00000 -0.00002 0.00000 -0.00002 3.04042 D55 -2.52420 -0.00000 -0.00001 0.00000 -0.00001 -2.52421 D56 0.48892 -0.00000 -0.00001 0.00000 -0.00001 0.48891 D57 1.18742 -0.00000 -0.00002 0.00000 -0.00002 1.18740 D58 -2.08265 -0.00000 -0.00002 0.00000 -0.00002 -2.08267 D59 -0.21594 -0.00000 -0.00001 0.00000 -0.00001 -0.21594 D60 -2.56735 -0.00000 -0.00001 0.00000 -0.00001 -2.56736 D61 2.31307 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76922 -0.00000 0.00001 -0.00000 0.00001 2.76923 D74 -0.23947 0.00000 0.00001 -0.00000 0.00001 -0.23947 D75 -0.08931 -0.00000 -0.00004 0.00001 -0.00003 -0.08934 D76 3.02504 -0.00000 -0.00004 0.00001 -0.00003 3.02501 D77 1.25007 -0.00000 -0.00004 0.00001 -0.00002 1.25004 D78 -1.91877 -0.00000 -0.00004 0.00001 -0.00002 -1.91879 D79 -2.68615 -0.00000 -0.00004 0.00001 -0.00002 -2.68617 D80 0.42820 -0.00000 -0.00003 0.00001 -0.00002 0.42818 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13558 0.00000 0.00001 -0.00000 0.00001 -3.13558 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00001 3.13970 D84 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13885 0.00000 -0.00002 -0.00002 -0.00004 3.13881 D86 -0.00275 -0.00000 -0.00002 -0.00002 -0.00004 -0.00279 D87 -0.00358 -0.00000 -0.00003 -0.00002 -0.00005 -0.00362 D88 3.13801 -0.00000 -0.00003 -0.00002 -0.00005 3.13796 D89 3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14158 D90 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D91 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D93 -3.14137 0.00000 0.00001 -0.00000 0.00001 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.410621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736473 5.274803 7.320939 2 9 0 -1.123073 7.876819 3.772233 3 9 0 3.835508 9.718879 3.966004 4 8 0 3.139523 5.676835 4.877737 5 1 0 3.375740 5.429608 3.957675 6 7 0 5.315227 7.409276 0.968758 7 7 0 4.492567 6.003555 2.517606 8 7 0 4.995961 7.113673 3.109353 9 7 0 2.017774 7.547250 8.472105 10 7 0 -0.451072 9.375586 15.436245 11 6 0 4.704367 6.230993 1.235715 12 6 0 5.476660 7.937736 2.169048 13 6 0 4.934635 7.259110 4.554421 14 6 0 3.531372 6.986386 5.059801 15 6 0 2.381341 8.044119 4.921571 16 6 0 1.045426 7.519572 4.568157 17 6 0 0.091970 8.346704 4.105666 18 6 0 0.284471 9.777080 4.191966 19 6 0 1.559838 10.217623 4.181989 20 6 0 2.590010 9.395355 4.385776 21 6 0 3.041241 7.614123 6.291965 22 6 0 2.292302 6.927050 7.364087 23 6 0 1.092861 5.481122 8.897064 24 6 0 1.334532 6.743287 9.357979 25 6 0 0.942944 7.293597 10.668782 26 6 0 0.244959 6.523191 11.605673 27 6 0 -0.115687 7.053196 12.831462 28 6 0 0.219737 8.374881 13.142143 29 6 0 0.916666 9.154828 12.215362 30 6 0 1.272178 8.614029 10.991698 31 6 0 -0.151510 8.928587 14.411374 32 1 0 4.408138 5.522868 0.475130 33 1 0 5.924581 8.892966 2.399413 34 1 0 0.838236 6.466237 4.698002 35 1 0 -0.579163 10.397483 4.425368 36 1 0 3.648627 8.419250 6.691399 37 1 0 0.584183 4.665988 9.389202 38 1 0 -0.023003 5.497325 11.381900 39 1 0 -0.656197 6.448266 13.550032 40 1 0 1.176457 10.179098 12.456418 41 1 0 1.811973 9.211804 10.268426 42 1 0 5.280255 8.255144 4.811172 43 1 0 5.595972 6.520715 5.014182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247934 0.000000 3 F 5.950744 5.293228 0.000000 4 O 2.845947 4.922580 4.201639 0.000000 5 H 3.744690 5.124700 4.313850 0.981547 0.000000 6 N 7.596951 7.037739 4.062920 4.797411 4.076067 7 N 5.585619 6.051332 4.041437 2.740017 1.910632 8 N 5.634106 6.201965 2.977852 2.939055 2.486129 9 N 2.562875 5.662361 5.322131 4.204314 5.168032 10 N 9.352004 11.779094 12.249859 11.749691 12.726854 11 C 6.837590 6.565191 4.513839 4.002518 3.133134 12 C 6.900884 6.791936 3.015776 4.232125 3.728774 13 C 4.671118 6.139154 2.757676 2.414654 2.476557 14 C 3.356176 4.910658 2.958955 1.378991 1.913755 15 C 3.720475 3.691867 2.415064 2.486120 2.958647 16 C 3.618611 2.337415 3.603346 2.806556 3.189200 17 C 4.741197 1.344730 3.989543 4.124545 4.394826 18 C 5.671797 2.401739 3.558695 5.043175 5.339602 19 C 5.857958 3.584030 2.339673 4.857800 5.125709 20 C 5.130561 4.058247 1.353567 3.790960 4.065439 21 C 2.869430 4.874379 3.235885 2.400580 3.214483 22 C 1.743768 5.046609 4.660768 2.909082 3.875540 23 C 1.714927 6.075658 7.056631 4.514656 5.441668 24 C 2.543135 6.206874 6.646986 4.946502 5.920774 25 C 3.989144 7.222947 7.692604 6.401178 7.377799 26 C 4.705532 8.066387 9.026019 7.372920 8.336042 27 C 6.079395 9.152203 10.065494 8.703592 9.673169 28 C 6.767377 9.478735 9.953977 9.170878 10.148371 29 C 6.299370 8.779537 8.768678 8.418924 9.386890 30 C 4.984022 7.642080 7.559877 7.035241 8.002687 31 C 8.196883 10.735058 11.208329 10.596935 11.574289 32 H 7.352852 6.856112 5.488226 4.584325 3.633547 33 H 7.406266 7.251663 2.738716 4.923630 4.573797 34 H 3.017639 2.587185 4.483207 2.439545 2.839297 35 H 6.323634 2.660107 4.490082 6.026423 6.367085 36 H 3.733657 5.620042 3.025184 3.327070 4.060255 37 H 2.444614 6.691375 8.094066 5.282508 6.154461 38 H 4.431329 8.048551 9.365102 7.234496 8.165486 39 H 6.775211 9.892628 11.078173 9.497963 10.455022 40 H 7.123122 9.273801 8.908955 9.031080 9.981138 41 H 4.918675 7.252393 6.638701 6.581636 7.521699 42 H 5.266855 6.498087 2.223538 3.351842 3.512732 43 H 4.665742 6.966134 3.798179 2.600940 2.690009 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197100 6.630509 6.149528 0.000000 10 N 15.697922 14.237324 13.665236 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200340 14.602190 13 C 3.608930 2.433199 1.453662 4.892786 12.324748 14 C 4.483036 2.890088 2.442431 3.774833 11.368321 15 C 4.963411 3.794763 3.314529 3.603519 10.970585 16 C 5.585609 4.287871 4.230790 4.023312 11.126529 17 C 6.164525 5.232354 5.153846 4.838764 11.390150 18 C 6.426824 5.895001 5.519413 5.127969 11.275462 19 C 5.684594 5.397169 4.753103 5.074021 11.463466 20 C 4.800764 4.314405 3.553017 4.521175 11.461301 21 C 5.792193 4.352707 3.768341 2.409350 9.945696 22 C 7.090194 5.402072 5.044537 1.299122 8.870241 23 C 9.187175 7.247649 7.169170 2.303245 7.766046 24 C 9.309592 7.570409 7.251798 1.377661 6.860226 25 C 10.640522 8.983635 8.579294 2.458656 5.385783 26 C 11.816799 10.045156 9.752340 3.743103 4.826375 27 C 13.051643 11.345192 10.984170 4.878498 3.505835 28 C 13.232071 11.694488 11.183015 5.072195 2.591197 29 C 12.201656 10.805742 10.184614 4.220038 3.506213 30 C 10.874604 9.433754 8.845846 2.835892 4.827376 31 C 14.591006 13.099045 12.550938 6.472156 1.157543 32 H 2.150585 2.099976 3.132942 8.588572 16.195380 33 H 2.149283 3.226969 2.128905 7.345181 14.520361 34 H 5.902545 4.280460 4.497738 4.099238 11.199843 35 H 7.457973 6.976288 6.602825 5.589631 11.058937 36 H 6.045347 4.895749 4.043623 2.567290 9.705382 37 H 10.040532 8.017692 8.055522 3.346330 7.734262 38 H 11.856888 9.961041 9.810077 4.102910 5.626888 39 H 13.959581 12.182855 11.891065 5.843220 3.488421 40 H 12.520689 11.278817 10.552395 4.848627 3.489105 41 H 10.099789 8.806456 8.111243 2.457614 5.643983 42 H 3.934573 3.309161 2.068808 4.954526 12.124178 43 H 4.151363 2.778101 2.083263 5.080798 12.382909 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611879 1.516224 0.000000 15 C 4.719048 4.143514 2.696359 1.568591 0.000000 16 C 5.114044 5.056325 3.897945 2.589580 1.478079 17 C 5.829842 5.736953 4.983537 3.819728 2.449179 18 C 6.391372 5.868067 5.300525 4.368464 2.816441 19 C 5.870419 4.958963 4.503416 3.885665 2.438435 20 C 4.940302 3.920624 3.176358 2.672753 1.468488 21 C 5.499518 4.799420 2.594231 1.467143 1.580615 22 C 6.622650 6.176573 3.871229 2.616973 2.687313 23 C 8.503031 8.397550 6.064570 4.789231 4.902415 24 C 8.808485 8.382402 6.025030 4.833170 4.740220 25 C 10.210788 9.654791 7.302069 6.185063 5.971826 26 C 11.291932 10.882166 8.500282 7.339175 7.180151 27 C 12.584526 12.072441 9.698328 8.585116 8.353649 28 C 12.902371 12.175186 9.860232 8.844156 8.506453 29 C 11.976984 11.099698 8.855950 7.920914 7.521857 30 C 10.613105 9.796642 7.529139 6.552906 6.196893 31 C 14.298760 13.510464 11.216754 10.236585 9.861743 32 H 1.080594 3.137306 4.464566 4.891811 5.498678 33 H 3.151066 1.079891 2.879850 4.054648 4.431295 34 H 5.195165 5.484150 4.174895 2.766665 2.218303 35 H 7.446423 6.914791 6.345707 5.379087 3.814331 36 H 5.972231 4.901553 2.750712 2.174617 2.208852 37 H 9.268468 9.315111 7.001844 5.728340 5.882284 38 H 11.217458 11.003570 8.619544 7.404040 7.348665 39 H 13.432246 13.013733 10.622424 9.482052 9.285672 40 H 12.407169 11.373013 9.224521 8.393388 7.923622 41 H 9.941884 8.980708 6.798080 5.919341 5.502411 42 H 4.148822 2.668359 1.085107 2.174893 2.908681 43 H 3.893033 3.180719 1.092692 2.116956 3.558538 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411829 1.445850 0.000000 19 C 2.773666 2.379244 1.349347 0.000000 20 C 2.436712 2.723662 2.344948 1.333756 0.000000 21 C 2.638888 3.743632 4.085114 3.663981 2.647631 22 C 3.118173 4.180214 4.713428 4.635743 3.879625 23 C 4.785077 5.671934 6.422359 6.699584 6.157466 24 C 4.860926 5.630427 6.082288 6.238000 5.773430 25 C 6.105669 6.701320 6.967813 7.142056 6.826886 26 C 7.152633 7.720021 8.096444 8.395761 8.116372 27 C 8.357506 8.823594 9.067556 9.361323 9.172574 28 C 8.656013 9.037424 9.059582 9.245319 9.128719 29 C 7.821151 8.191481 8.072283 8.128855 8.010016 30 C 6.520057 6.991552 6.968831 7.001885 6.781250 31 C 10.015334 10.324994 10.263836 10.451346 10.404154 32 H 5.661053 6.307468 6.994128 6.625281 5.796111 33 H 5.513239 6.101561 5.983790 4.897272 3.913745 34 H 1.081343 2.108063 3.394762 3.854851 3.427233 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477676 4.397850 4.405498 3.727508 2.718335 37 H 5.621224 6.457995 7.295502 7.673826 7.171089 38 H 7.187358 7.815098 8.372932 8.753588 8.424264 39 H 9.204200 9.662291 9.976936 10.338234 10.159073 40 H 8.325558 8.617937 8.322164 8.283395 8.230895 41 H 5.995358 6.456503 6.290959 6.174136 5.936717 42 H 4.305101 5.236834 5.259046 4.253081 2.952704 43 H 4.680183 5.869725 6.284265 5.536248 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615475 2.219617 1.365250 0.000000 25 C 4.864373 3.588334 2.539001 1.474580 0.000000 26 C 6.102854 4.727131 3.023477 2.507536 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447455 6.306954 5.211227 4.269047 2.794587 29 C 6.478752 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823054 7.722864 6.621261 5.702689 4.228240 32 H 6.330665 7.342085 9.051064 9.478475 10.911169 33 H 5.010095 6.458039 8.786675 8.608793 9.785559 34 H 2.951540 3.071590 4.320579 4.694513 6.028740 35 H 4.933416 5.378223 6.852906 6.430087 7.136605 36 H 1.084755 2.125744 4.475431 3.908265 4.940384 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852584 2.723936 2.737075 2.160598 39 H 8.228597 6.869410 5.064058 4.650091 3.401975 40 H 6.932315 6.144327 5.894655 4.629266 3.402394 41 H 4.458243 3.726393 4.039275 2.674031 2.143599 42 H 2.759862 4.148382 6.474873 6.207085 7.351765 43 H 3.058581 4.074481 6.036185 6.089169 7.363594 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717529 32 H 11.925674 13.247107 13.642943 12.775546 11.401216 33 H 11.073806 12.194148 12.174560 11.022734 9.774970 34 H 6.933336 8.210217 8.679227 7.984070 6.664227 35 H 8.200371 9.058779 8.983948 8.029053 7.051585 36 H 6.271370 7.330521 7.305570 6.206356 4.917115 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632446 9.740941 9.748244 8.641318 7.375120 43 H 8.490059 9.696208 9.919959 8.982842 7.668628 31 32 33 34 35 31 C 0.000000 32 H 15.053512 0.000000 33 H 13.461329 4.166536 0.000000 34 H 10.069378 5.609527 6.086331 0.000000 35 H 10.102517 8.014950 6.976155 4.187845 0.000000 36 H 8.619657 6.899847 4.881139 3.960579 5.188690 37 H 6.628213 9.737430 9.759321 5.031182 7.670922 38 H 4.579060 11.772565 11.295539 6.808452 8.527262 39 H 2.673688 14.051936 13.176475 8.977309 9.942923 40 H 2.673785 13.254263 11.195632 8.607714 8.223603 41 H 4.593419 10.782253 8.884626 6.286170 6.423759 42 H 11.050859 5.198767 2.576539 4.790045 6.250699 43 H 11.275576 4.796836 3.545784 4.768541 7.314938 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634705 2.242909 0.000000 39 H 8.334094 4.693353 2.450718 0.000000 40 H 6.514916 6.336638 4.950988 4.298106 0.000000 41 H 4.098361 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476195 8.882825 10.717926 8.887775 43 H 3.195253 6.906434 8.553831 10.580907 9.396954 41 42 43 41 H 0.000000 42 H 6.536498 0.000000 43 H 7.011968 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203085 0.0637710 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4830093573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 907 273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2527 1753. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000088 -0.000000508 2 9 0.000000623 0.000001869 -0.000000516 3 9 0.000001289 -0.000000080 0.000000745 4 8 -0.000000465 0.000000025 -0.000000155 5 1 -0.000000361 0.000000122 -0.000000216 6 7 0.000000871 -0.000000102 0.000000496 7 7 0.000000182 -0.000000055 -0.000000041 8 7 0.000000484 -0.000000315 0.000000346 9 7 -0.000000287 -0.000000283 -0.000000044 10 7 -0.000000581 -0.000000747 -0.000000269 11 6 0.000000340 -0.000000037 0.000000150 12 6 0.000000835 -0.000000322 0.000000700 13 6 0.000000165 -0.000000644 0.000000382 14 6 0.000000087 -0.000000122 0.000000079 15 6 0.000000436 0.000000278 0.000000118 16 6 0.000000299 0.000000934 -0.000000207 17 6 0.000000780 0.000001385 -0.000000164 18 6 0.000001355 0.000001195 0.000000097 19 6 0.000001481 0.000000778 0.000000385 20 6 0.000001119 0.000000403 0.000000425 21 6 0.000000200 -0.000000272 0.000000154 22 6 -0.000000418 -0.000000094 -0.000000103 23 6 -0.000001174 0.000000080 -0.000000604 24 6 -0.000000709 -0.000000153 -0.000000297 25 6 -0.000000732 -0.000000240 -0.000000247 26 6 -0.000001179 -0.000000137 -0.000000557 27 6 -0.000001148 -0.000000278 -0.000000482 28 6 -0.000000696 -0.000000494 -0.000000192 29 6 -0.000000224 -0.000000514 0.000000073 30 6 -0.000000268 -0.000000494 0.000000035 31 6 -0.000000761 -0.000000383 0.000000178 32 1 0.000000242 0.000000366 -0.000000062 33 1 0.000001251 -0.000000595 0.000000862 34 1 -0.000000086 0.000000901 -0.000000427 35 1 0.000001493 0.000001593 0.000000100 36 1 0.000000406 -0.000000556 0.000000396 37 1 -0.000001546 0.000000125 -0.000000817 38 1 -0.000001529 -0.000000031 -0.000000755 39 1 -0.000001499 -0.000000195 -0.000000656 40 1 0.000000111 -0.000000683 0.000000347 41 1 0.000000082 -0.000000501 0.000000249 42 1 0.000000607 -0.000000815 0.000000645 43 1 -0.000000089 -0.000001001 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 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= -5.23D-11 DEPred=-6.41D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.27801467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37943 0.62057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00001 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79317 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 -0.00000 0.00000 0.00000 2.52043 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61406 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 0.00000 2.10161 A63 2.07286 0.00000 -0.00000 0.00000 -0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14182 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0.00001 0.00000 -3.12942 D19 0.01041 -0.00000 -0.00001 0.00001 0.00000 0.01041 D20 -0.87076 -0.00000 0.00001 -0.00003 -0.00002 -0.87077 D21 -3.02768 -0.00000 0.00001 -0.00003 -0.00002 -3.02769 D22 1.18545 -0.00000 0.00001 -0.00003 -0.00002 1.18544 D23 2.25211 -0.00000 0.00002 -0.00004 -0.00002 2.25209 D24 0.09519 -0.00000 0.00002 -0.00004 -0.00002 0.09517 D25 -1.97486 -0.00000 0.00002 -0.00004 -0.00002 -1.97488 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 -0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 -0.00000 -0.00000 0.00000 -0.00000 -2.65711 D33 -3.01778 0.00000 -0.00000 0.00000 0.00000 -3.01778 D34 0.76636 -0.00000 -0.00000 0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 -0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 -0.00000 -0.00000 0.00000 0.00000 -0.92286 D37 2.86128 -0.00000 -0.00000 0.00000 0.00000 2.86129 D38 1.55268 -0.00000 -0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 0.00001 -0.00001 -0.00001 -0.03781 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 -0.00000 0.00001 -0.00001 -0.00001 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00001 -0.00000 -0.07579 D43 0.10076 0.00000 -0.00001 0.00001 0.00001 0.10076 D44 2.67440 -0.00000 -0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 -0.00000 0.00001 0.00001 -2.36220 D46 0.21143 -0.00000 -0.00000 0.00000 0.00000 0.21143 D47 -2.85105 0.00000 -0.00001 0.00002 0.00001 -2.85103 D48 0.30501 -0.00000 -0.00001 0.00001 0.00001 0.30502 D49 -0.25558 0.00000 -0.00000 0.00001 0.00001 -0.25557 D50 2.90048 -0.00000 -0.00000 0.00001 0.00000 2.90048 D51 2.32408 0.00000 -0.00001 0.00002 0.00001 2.32409 D52 -0.80305 0.00000 -0.00001 0.00001 0.00001 -0.80304 D53 0.02730 -0.00000 0.00001 -0.00003 -0.00002 0.02729 D54 3.04042 -0.00000 0.00001 -0.00002 -0.00001 3.04040 D55 -2.52421 -0.00000 0.00001 -0.00002 -0.00001 -2.52422 D56 0.48891 -0.00000 0.00001 -0.00001 -0.00001 0.48890 D57 1.18740 -0.00000 0.00001 -0.00003 -0.00002 1.18738 D58 -2.08267 -0.00000 0.00001 -0.00003 -0.00002 -2.08269 D59 -0.21594 -0.00000 0.00000 -0.00001 -0.00001 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00001 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 -0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00001 0.00001 2.76923 D74 -0.23947 -0.00000 -0.00000 0.00001 0.00001 -0.23946 D75 -0.08934 -0.00000 0.00002 -0.00005 -0.00003 -0.08937 D76 3.02501 -0.00000 0.00002 -0.00005 -0.00003 3.02498 D77 1.25004 -0.00000 0.00001 -0.00004 -0.00002 1.25002 D78 -1.91879 -0.00000 0.00001 -0.00004 -0.00003 -1.91881 D79 -2.68617 0.00000 0.00001 -0.00004 -0.00002 -2.68620 D80 0.42818 -0.00000 0.00001 -0.00004 -0.00003 0.42816 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13558 0.00000 -0.00000 0.00001 0.00001 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00108 D85 3.13881 0.00000 0.00003 0.00002 0.00005 3.13886 D86 -0.00279 0.00000 0.00003 0.00002 0.00004 -0.00275 D87 -0.00362 0.00000 0.00003 0.00002 0.00005 -0.00358 D88 3.13796 -0.00000 0.00003 0.00001 0.00004 3.13800 D89 3.14158 -0.00000 0.00000 -0.00001 -0.00000 3.14158 D90 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D93 -3.14136 0.00000 -0.00000 0.00001 0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00001 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.764205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736404 5.274824 7.320918 2 9 0 -1.123060 7.876816 3.772144 3 9 0 3.835516 9.718888 3.966030 4 8 0 3.139507 5.676841 4.877740 5 1 0 3.375741 5.429608 3.957684 6 7 0 5.315249 7.409272 0.968783 7 7 0 4.492597 6.003543 2.517628 8 7 0 4.995969 7.113670 3.109376 9 7 0 2.017750 7.547256 8.472104 10 7 0 -0.450984 9.375558 15.436292 11 6 0 4.704405 6.230979 1.235739 12 6 0 5.476664 7.937738 2.169072 13 6 0 4.934626 7.259111 4.554442 14 6 0 3.531357 6.986391 5.059806 15 6 0 2.381327 8.044126 4.921560 16 6 0 1.045420 7.519576 4.568121 17 6 0 0.091974 8.346704 4.105603 18 6 0 0.284472 9.777081 4.191897 19 6 0 1.559838 10.217627 4.181948 20 6 0 2.590006 9.395361 4.385767 21 6 0 3.041211 7.614131 6.291962 22 6 0 2.292263 6.927061 7.364079 23 6 0 1.092802 5.481141 8.897047 24 6 0 1.334499 6.743296 9.357974 25 6 0 0.942933 7.293599 10.668787 26 6 0 0.244990 6.523179 11.605697 27 6 0 -0.115634 7.053176 12.831496 28 6 0 0.219774 8.374868 13.142169 29 6 0 0.916663 9.154828 12.215369 30 6 0 1.272151 8.614037 10.991695 31 6 0 -0.151446 8.928565 14.411412 32 1 0 4.408193 5.522848 0.475153 33 1 0 5.924568 8.892975 2.399437 34 1 0 0.838227 6.466242 4.697968 35 1 0 -0.579168 10.397485 4.425274 36 1 0 3.648593 8.419259 6.691400 37 1 0 0.584109 4.666011 9.389178 38 1 0 -0.022954 5.497306 11.381933 39 1 0 -0.656110 6.448236 13.550081 40 1 0 1.176441 10.179103 12.456418 41 1 0 1.811916 9.211823 10.268409 42 1 0 5.280246 8.255145 4.811196 43 1 0 5.595956 6.520715 5.014213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247922 0.000000 3 F 5.950734 5.293232 0.000000 4 O 2.845950 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313859 0.981546 0.000000 6 N 7.596948 7.037703 4.062934 4.797407 4.076063 7 N 5.585626 6.051328 4.041461 2.740021 1.910636 8 N 5.634110 6.201950 2.977863 2.939054 2.486127 9 N 2.562875 5.662413 5.322120 4.204312 5.168032 10 N 9.352004 11.779230 12.249852 11.749687 12.726853 11 C 6.837592 6.565172 4.513864 4.002517 3.133134 12 C 6.900881 6.791900 3.015778 4.232119 3.728770 13 C 4.671125 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958651 16 C 3.618599 2.337415 3.603348 2.806553 3.189200 17 C 4.741186 1.344730 3.989546 4.124540 4.394821 18 C 5.671789 2.401739 3.558696 5.043171 5.339599 19 C 5.857951 3.584031 2.339673 4.857799 5.125711 20 C 5.130553 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874386 3.235873 2.400579 3.214484 22 C 1.743768 5.046628 4.660757 2.909081 3.875541 23 C 1.714927 6.075683 7.056621 4.514657 5.441670 24 C 2.543135 6.206929 6.646976 4.946502 5.920775 25 C 3.989145 7.223029 7.692595 6.401177 7.377799 26 C 4.705533 8.066501 9.026015 7.372919 8.336043 27 C 6.079396 9.152330 10.065490 8.703590 9.673170 28 C 6.767377 9.478851 9.953969 9.170876 10.148371 29 C 6.299370 8.779626 8.768663 8.418921 9.386889 30 C 4.984022 7.642149 7.559861 7.035239 8.002686 31 C 8.196884 10.735186 11.208321 10.596933 11.574289 32 H 7.352855 6.856099 5.488255 4.584327 3.633549 33 H 7.406261 7.251618 2.738700 4.923623 4.573791 34 H 3.017625 2.587183 4.483210 2.439541 2.839297 35 H 6.323628 2.660107 4.490082 6.026421 6.367083 36 H 3.733661 5.620051 3.025164 3.327069 4.060254 37 H 2.444614 6.691394 8.094056 5.282510 6.154463 38 H 4.431330 8.048675 9.365103 7.234495 8.165487 39 H 6.775212 9.892772 11.078172 9.497961 10.455023 40 H 7.123122 9.273879 8.908937 9.031077 9.981137 41 H 4.918675 7.252432 6.638678 6.581634 7.521698 42 H 5.266861 6.498083 2.223531 3.351841 3.512731 43 H 4.665755 6.966127 3.798177 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149523 0.000000 10 N 15.697915 14.237322 13.665222 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602173 13 C 3.608930 2.433198 1.453661 4.892777 12.324723 14 C 4.483032 2.890094 2.442431 3.774831 11.368316 15 C 4.963405 3.794776 3.314531 3.603531 10.970610 16 C 5.585592 4.287879 4.230784 4.023341 11.126591 17 C 6.164497 5.232357 5.153835 4.838809 11.390253 18 C 6.426796 5.895005 5.519404 5.128016 11.275572 19 C 5.684576 5.397179 4.753099 5.074052 11.463539 20 C 4.800758 4.314421 3.553020 4.521186 11.461331 21 C 5.792189 4.352713 3.768341 2.409350 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870240 23 C 9.187171 7.247654 7.169170 2.303245 7.766047 24 C 9.309588 7.570413 7.251794 1.377661 6.860226 25 C 10.640517 8.983638 8.579287 2.458656 5.385783 26 C 11.816795 10.045157 9.752331 3.743103 4.826376 27 C 13.051638 11.345192 10.984159 4.878498 3.505835 28 C 13.232066 11.694488 11.183004 5.072195 2.591197 29 C 12.201649 10.805743 10.184605 4.220037 3.506212 30 C 10.874597 9.433756 8.845839 2.835891 4.827375 31 C 14.591000 13.099045 12.550926 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195390 33 H 2.149284 3.226969 2.128905 7.345166 14.520335 34 H 5.902529 4.280466 4.497733 4.099264 11.199901 35 H 7.457942 6.976291 6.602816 5.589689 11.059081 36 H 6.045343 4.895753 4.043622 2.567283 9.705368 37 H 10.040529 8.017697 8.055523 3.346329 7.734264 38 H 11.856885 9.961043 9.810067 4.102910 5.626888 39 H 13.959577 12.182855 11.891052 5.843220 3.488421 40 H 12.520681 11.278817 10.552386 4.848626 3.489104 41 H 10.099781 8.806458 8.111239 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124149 43 H 4.151366 2.778093 2.083262 5.080783 12.382865 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719054 4.143503 2.696361 1.568593 0.000000 16 C 5.114042 5.056305 3.897942 2.589579 1.478079 17 C 5.829831 5.736923 4.983533 3.819727 2.449179 18 C 6.391363 5.868037 5.300523 4.368464 2.816441 19 C 5.870418 4.958940 4.503416 3.885666 2.438437 20 C 4.940311 3.920612 3.176360 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687316 23 C 8.503033 8.397544 6.064570 4.789232 4.902416 24 C 8.808487 8.382394 6.025023 4.833169 4.740230 25 C 10.210790 9.654780 7.302056 6.185061 5.971841 26 C 11.291935 10.882154 8.500264 7.339173 7.180175 27 C 12.584529 12.072428 9.698307 8.585113 8.353675 28 C 12.902373 12.175172 9.860212 8.844152 8.506474 29 C 11.976985 11.099684 8.855935 7.920910 7.521872 30 C 10.613105 9.796631 7.529128 6.552903 6.196903 31 C 14.298763 13.510449 11.216731 10.236581 9.861767 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054638 4.431275 34 H 5.195162 5.484132 4.174892 2.766663 2.218302 35 H 7.446412 6.914760 6.345707 5.379090 3.814332 36 H 5.972231 4.901546 2.750711 2.174616 2.208851 37 H 9.268470 9.315107 7.001845 5.728341 5.882284 38 H 11.217462 11.003559 8.619524 7.404038 7.348692 39 H 13.432250 13.013719 10.622400 9.482049 9.285702 40 H 12.407169 11.372999 9.224507 8.393384 7.923633 41 H 9.941884 8.980697 6.798075 5.919338 5.502412 42 H 4.148823 2.668359 1.085107 2.174892 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773667 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663988 2.647630 22 C 3.118183 4.180230 4.713446 4.635754 3.879626 23 C 4.785087 5.671953 6.422377 6.699595 6.157466 24 C 4.860954 5.630471 6.082332 6.238028 5.773439 25 C 6.105709 6.701384 6.967880 7.142099 6.826902 26 C 7.152689 7.720109 8.096534 8.395821 8.116398 27 C 8.357567 8.823692 9.067657 9.361390 9.172604 28 C 8.656067 9.037513 9.059677 9.245381 9.128745 29 C 7.821191 8.191550 8.072358 8.128903 8.010031 30 C 6.520088 6.991606 6.968890 7.001922 6.781260 31 C 10.015393 10.325092 10.263941 10.451416 10.404182 32 H 5.661057 6.307463 6.994124 6.625286 5.796125 33 H 5.513211 6.101521 5.983747 4.897235 3.913719 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405508 3.727515 2.718332 37 H 5.621230 6.458008 7.295515 7.673833 7.171087 38 H 7.187421 7.815194 8.373028 8.753652 8.424294 39 H 9.204270 9.662401 9.977049 10.338310 10.159108 40 H 8.325591 8.617997 8.322231 8.283436 8.230907 41 H 5.995372 6.456532 6.290993 6.174154 5.936715 42 H 4.305101 5.236832 5.259047 4.253083 2.952706 43 H 4.680181 5.869721 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890040 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621262 5.702689 4.228241 32 H 6.330669 7.342090 9.051069 9.478481 10.911176 33 H 5.010083 6.458028 8.786666 8.608779 9.785542 34 H 2.951542 3.071599 4.320589 4.694540 6.028778 35 H 4.933429 5.378246 6.852931 6.430144 7.136691 36 H 1.084755 2.125743 4.475431 3.908260 4.940376 37 H 4.931684 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207076 7.351750 43 H 3.058582 4.074479 6.036183 6.089156 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409096 2.783361 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642953 12.775553 11.401222 33 H 11.073787 12.194127 12.174538 11.022713 9.774951 34 H 6.933390 8.210275 8.679277 7.984107 6.664256 35 H 8.200485 9.058909 8.984071 8.029152 7.051663 36 H 6.271359 7.330509 7.305558 6.206347 4.917108 37 H 2.911534 4.247087 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397586 39 H 2.144348 1.083712 2.155337 3.403045 3.867069 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740917 9.748221 8.641300 7.375106 43 H 8.490024 9.696169 9.919923 8.982816 7.668610 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461305 4.166536 0.000000 34 H 10.069433 5.609529 6.086307 0.000000 35 H 10.102654 8.014944 6.976112 4.187844 0.000000 36 H 8.619644 6.899849 4.881128 3.960581 5.188706 37 H 6.628215 9.737435 9.759313 5.031189 7.670941 38 H 4.579060 11.772577 11.295522 6.808514 8.527381 39 H 2.673689 14.051949 13.176453 8.977376 9.943068 40 H 2.673786 13.254269 11.195610 8.607744 8.223693 41 H 4.593419 10.782257 8.884609 6.286183 6.423807 42 H 11.050833 5.198768 2.576540 4.790044 6.250703 43 H 11.275536 4.796831 3.545794 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098357 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882803 10.717899 8.887758 43 H 3.195254 6.906436 8.553793 10.580861 9.396932 41 42 43 41 H 0.000000 42 H 6.536492 0.000000 43 H 7.011961 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818058626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000067 0.000043 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3148 983. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2253 209. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 0.000000125 -0.000000507 2 9 0.000000637 0.000001978 -0.000000456 3 9 0.000001340 -0.000000033 0.000000689 4 8 -0.000000401 0.000000041 -0.000000180 5 1 -0.000000355 0.000000087 -0.000000245 6 7 0.000000866 -0.000000142 0.000000629 7 7 0.000000086 -0.000000086 0.000000071 8 7 0.000000373 -0.000000397 0.000000475 9 7 -0.000000276 -0.000000199 -0.000000052 10 7 -0.000000854 -0.000000412 0.000000500 11 6 0.000000398 0.000000162 -0.000000029 12 6 0.000000936 -0.000000305 0.000000438 13 6 0.000000457 -0.000000577 0.000000406 14 6 -0.000000085 -0.000000322 0.000000127 15 6 0.000000537 0.000000500 0.000000030 16 6 0.000000400 0.000000838 -0.000000180 17 6 0.000000786 0.000001225 -0.000000250 18 6 0.000001345 0.000001354 0.000000197 19 6 0.000001526 0.000000806 0.000000468 20 6 0.000000951 0.000000069 0.000000348 21 6 0.000000115 -0.000000160 0.000000159 22 6 -0.000000302 -0.000000125 -0.000000118 23 6 -0.000001158 -0.000000070 -0.000000509 24 6 -0.000000735 -0.000000183 -0.000000318 25 6 -0.000000698 -0.000000340 -0.000000253 26 6 -0.000001253 -0.000000206 -0.000000461 27 6 -0.000001155 -0.000000396 -0.000000516 28 6 -0.000000702 -0.000000443 -0.000000171 29 6 -0.000000203 -0.000000529 0.000000033 30 6 -0.000000193 -0.000000274 0.000000123 31 6 -0.000000488 -0.000000736 -0.000000688 32 1 0.000000219 0.000000348 -0.000000002 33 1 0.000001228 -0.000000624 0.000000874 34 1 -0.000000072 0.000001025 -0.000000423 35 1 0.000001451 0.000001557 0.000000062 36 1 0.000000338 -0.000000592 0.000000419 37 1 -0.000001566 0.000000166 -0.000000820 38 1 -0.000001560 0.000000038 -0.000000762 39 1 -0.000001547 -0.000000181 -0.000000693 40 1 0.000000135 -0.000000675 0.000000341 41 1 0.000000067 -0.000000538 0.000000289 42 1 0.000000592 -0.000000851 0.000000632 43 1 -0.000000186 -0.000000923 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000055 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.77D-11 DEPred=-2.76D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.72000334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56673 0.43327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 -0.00000 0.00000 0.00000 2.52043 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 D1 0.00911 0.00000 -0.00000 0.00000 -0.00000 0.00911 D2 3.12495 0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 0.00000 -0.00000 0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 -0.00000 0.00000 -0.00000 1.73280 D7 2.95374 0.00000 -0.00000 0.00000 0.00000 2.95374 D8 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 -0.00000 0.00000 0.00000 0.00765 D11 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D13 3.12641 -0.00000 0.00000 -0.00000 0.00000 3.12641 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 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-0.00000 0.00000 3.04041 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 -0.00000 0.00001 -0.00001 0.00000 1.18738 D58 -2.08269 0.00000 0.00001 -0.00001 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08937 -0.00000 0.00001 -0.00001 -0.00000 -0.08937 D76 3.02498 -0.00000 0.00001 -0.00002 -0.00000 3.02498 D77 1.25002 -0.00000 0.00001 -0.00001 -0.00000 1.25002 D78 -1.91881 -0.00000 0.00001 -0.00001 -0.00000 -1.91882 D79 -2.68620 -0.00000 0.00001 -0.00001 -0.00000 -2.68620 D80 0.42816 -0.00000 0.00001 -0.00001 -0.00000 0.42815 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00002 0.00000 -0.00002 3.13884 D86 -0.00275 -0.00000 -0.00002 -0.00000 -0.00002 -0.00277 D87 -0.00358 -0.00000 -0.00002 -0.00000 -0.00002 -0.00360 D88 3.13800 -0.00000 -0.00002 -0.00000 -0.00002 3.13798 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.840244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736405 5.274826 7.320919 2 9 0 -1.123062 7.876804 3.772138 3 9 0 3.835509 9.718890 3.966026 4 8 0 3.139511 5.676842 4.877742 5 1 0 3.375746 5.429609 3.957687 6 7 0 5.315252 7.409272 0.968784 7 7 0 4.492601 6.003545 2.517632 8 7 0 4.995971 7.113673 3.109378 9 7 0 2.017747 7.547258 8.472103 10 7 0 -0.450975 9.375554 15.436298 11 6 0 4.704410 6.230979 1.235742 12 6 0 5.476665 7.937741 2.169073 13 6 0 4.934625 7.259117 4.554444 14 6 0 3.531356 6.986394 5.059807 15 6 0 2.381323 8.044125 4.921557 16 6 0 1.045419 7.519571 4.568118 17 6 0 0.091970 8.346696 4.105597 18 6 0 0.284465 9.777073 4.191890 19 6 0 1.559830 10.217623 4.181942 20 6 0 2.589999 9.395360 4.385762 21 6 0 3.041207 7.614135 6.291960 22 6 0 2.292260 6.927064 7.364078 23 6 0 1.092803 5.481142 8.897048 24 6 0 1.334499 6.743298 9.357975 25 6 0 0.942933 7.293600 10.668788 26 6 0 0.244972 6.523187 11.605689 27 6 0 -0.115649 7.053182 12.831490 28 6 0 0.219779 8.374867 13.142171 29 6 0 0.916685 9.154821 12.215380 30 6 0 1.272171 8.614031 10.991704 31 6 0 -0.151439 8.928563 14.411416 32 1 0 4.408201 5.522845 0.475157 33 1 0 5.924567 8.892979 2.399437 34 1 0 0.838229 6.466237 4.697966 35 1 0 -0.579178 10.397475 4.425265 36 1 0 3.648586 8.419264 6.691398 37 1 0 0.584114 4.666011 9.389181 38 1 0 -0.022990 5.497320 11.381917 39 1 0 -0.656139 6.448247 13.550068 40 1 0 1.176478 10.179090 12.456436 41 1 0 1.811948 9.211812 10.268424 42 1 0 5.280241 8.255152 4.811196 43 1 0 5.595956 6.520724 5.014217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247922 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845950 4.922573 4.201641 0.000000 5 H 3.744693 5.124692 4.313859 0.981547 0.000000 6 N 7.596948 7.037704 4.062934 4.797407 4.076063 7 N 5.585626 6.051327 4.041461 2.740020 1.910635 8 N 5.634111 6.201950 2.977863 2.939054 2.486127 9 N 2.562875 5.662416 5.322121 4.204312 5.168032 10 N 9.352004 11.779243 12.249855 11.749687 12.726853 11 C 6.837592 6.565172 4.513864 4.002517 3.133134 12 C 6.900882 6.791902 3.015780 4.232120 3.728770 13 C 4.671125 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720467 3.691866 2.415063 2.486121 2.958651 16 C 3.618599 2.337415 3.603348 2.806553 3.189200 17 C 4.741186 1.344730 3.989545 4.124540 4.394822 18 C 5.671788 2.401738 3.558695 5.043171 5.339600 19 C 5.857951 3.584031 2.339673 4.857800 5.125712 20 C 5.130552 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874386 3.235874 2.400579 3.214483 22 C 1.743768 5.046629 4.660758 2.909081 3.875541 23 C 1.714927 6.075686 7.056622 4.514657 5.441670 24 C 2.543135 6.206933 6.646977 4.946502 5.920775 25 C 3.989144 7.223035 7.692596 6.401177 7.377799 26 C 4.705533 8.066494 9.026014 7.372918 8.336042 27 C 6.079395 9.152327 10.065490 8.703590 9.673169 28 C 6.767377 9.478861 9.953971 9.170875 10.148371 29 C 6.299370 8.779648 8.768668 8.418920 9.386889 30 C 4.984022 7.642171 7.559865 7.035238 8.002686 31 C 8.196883 10.735198 11.208324 10.596932 11.574289 32 H 7.352854 6.856098 5.488254 4.584327 3.633548 33 H 7.406262 7.251620 2.738703 4.923624 4.573791 34 H 3.017625 2.587184 4.483210 2.439542 2.839297 35 H 6.323628 2.660106 4.490082 6.026421 6.367083 36 H 3.733661 5.620051 3.025164 3.327068 4.060254 37 H 2.444614 6.691399 8.094057 5.282510 6.154463 38 H 4.431330 8.048654 9.365100 7.234496 8.165487 39 H 6.775212 9.892761 11.078171 9.497961 10.455023 40 H 7.123122 9.273911 8.908944 9.031076 9.981136 41 H 4.918674 7.252467 6.638686 6.581633 7.521698 42 H 5.266862 6.498083 2.223531 3.351841 3.512731 43 H 4.665755 6.966127 3.798177 2.600939 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630512 6.149523 0.000000 10 N 15.697917 14.237322 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200332 14.602173 13 C 3.608930 2.433198 1.453661 4.892776 12.324721 14 C 4.483032 2.890093 2.442431 3.774831 11.368316 15 C 4.963405 3.794775 3.314530 3.603532 10.970615 16 C 5.585593 4.287878 4.230784 4.023344 11.126599 17 C 6.164498 5.232355 5.153835 4.838811 11.390264 18 C 6.426797 5.895004 5.519404 5.128018 11.275584 19 C 5.684578 5.397178 4.753100 5.074053 11.463548 20 C 4.800759 4.314420 3.553020 4.521188 11.461337 21 C 5.792189 4.352712 3.768341 2.409350 9.945694 22 C 7.090190 5.402077 5.044536 1.299122 8.870241 23 C 9.187172 7.247654 7.169170 2.303245 7.766047 24 C 9.309588 7.570412 7.251794 1.377661 6.860226 25 C 10.640518 8.983637 8.579287 2.458656 5.385784 26 C 11.816795 10.045157 9.752331 3.743103 4.826375 27 C 13.051638 11.345192 10.984160 4.878498 3.505835 28 C 13.232066 11.694487 11.183003 5.072195 2.591197 29 C 12.201650 10.805741 10.184602 4.220037 3.506213 30 C 10.874598 9.433754 8.845837 2.835891 4.827376 31 C 14.591001 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345167 14.520335 34 H 5.902529 4.280465 4.497733 4.099267 11.199908 35 H 7.457944 6.976291 6.602817 5.589692 11.059096 36 H 6.045343 4.895752 4.043622 2.567283 9.705368 37 H 10.040529 8.017697 8.055523 3.346329 7.734263 38 H 11.856885 9.961043 9.810069 4.102910 5.626888 39 H 13.959577 12.182855 11.891053 5.843220 3.488421 40 H 12.520682 11.278816 10.552383 4.848626 3.489105 41 H 10.099782 8.806456 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124147 43 H 4.151365 2.778093 2.083262 5.080781 12.382860 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719053 4.143504 2.696361 1.568593 0.000000 16 C 5.114041 5.056305 3.897942 2.589579 1.478079 17 C 5.829831 5.736924 4.983533 3.819726 2.449179 18 C 6.391363 5.868039 5.300523 4.368464 2.816441 19 C 5.870419 4.958942 4.503416 3.885666 2.438437 20 C 4.940311 3.920613 3.176359 2.672753 1.468488 21 C 5.499519 4.799414 2.594231 1.467143 1.580615 22 C 6.622651 6.176567 3.871227 2.616972 2.687316 23 C 8.503033 8.397545 6.064570 4.789232 4.902417 24 C 8.808487 8.382394 6.025022 4.833169 4.740232 25 C 10.210790 9.654780 7.302054 6.185061 5.971844 26 C 11.291935 10.882155 8.500265 7.339173 7.180173 27 C 12.584529 12.072429 9.698308 8.585113 8.353674 28 C 12.902373 12.175172 9.860210 8.844152 8.506478 29 C 11.976985 11.099684 8.855929 7.920910 7.521879 30 C 10.613106 9.796630 7.529123 6.552902 6.196911 31 C 14.298763 13.510449 11.216728 10.236581 9.861772 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054639 4.431277 34 H 5.195161 5.484133 4.174892 2.766663 2.218302 35 H 7.446412 6.914762 6.345707 5.379090 3.814332 36 H 5.972231 4.901547 2.750711 2.174615 2.208852 37 H 9.268470 9.315107 7.001845 5.728341 5.882285 38 H 11.217461 11.003560 8.619528 7.404039 7.348686 39 H 13.432250 13.013721 10.622402 9.482049 9.285700 40 H 12.407170 11.372998 9.224499 8.393383 7.923644 41 H 9.941884 8.980696 6.798066 5.919337 5.502425 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180724 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663987 2.647630 22 C 3.118184 4.180231 4.713446 4.635754 3.879626 23 C 4.785089 5.671955 6.422379 6.699596 6.157467 24 C 4.860957 5.630474 6.082335 6.238030 5.773440 25 C 6.105714 6.701390 6.967885 7.142103 6.826905 26 C 7.152686 7.720103 8.096528 8.395816 8.116396 27 C 8.357566 8.823689 9.067654 9.361388 9.172603 28 C 8.656074 9.037523 9.059686 9.245388 9.128749 29 C 7.821204 8.191569 8.072378 8.128917 8.010041 30 C 6.520102 6.991625 6.968910 7.001936 6.781270 31 C 10.015401 10.325102 10.263951 10.451423 10.404187 32 H 5.661055 6.307462 6.994124 6.625286 5.796125 33 H 5.513212 6.101523 5.983750 4.897238 3.913722 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405508 3.727515 2.718332 37 H 5.621233 6.458012 7.295518 7.673835 7.171089 38 H 7.187410 7.815177 8.373010 8.753640 8.424287 39 H 9.204264 9.662392 9.977040 10.338302 10.159104 40 H 8.325610 8.618024 8.322260 8.283458 8.230920 41 H 5.995394 6.456562 6.291025 6.174179 5.936731 42 H 4.305101 5.236832 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478481 10.911176 33 H 5.010084 6.458029 8.786667 8.608780 9.785543 34 H 2.951543 3.071600 4.320592 4.694543 6.028782 35 H 4.933429 5.378246 6.852933 6.430147 7.136697 36 H 1.084755 2.125743 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474871 6.207076 7.351749 43 H 3.058582 4.074478 6.036182 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642953 12.775554 11.401223 33 H 11.073789 12.194129 12.174538 11.022712 9.774950 34 H 6.933386 8.210274 8.679284 7.984119 6.664269 35 H 8.200477 9.058906 8.984083 8.029177 7.051687 36 H 6.271360 7.330509 7.305557 6.206344 4.917105 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740918 9.748219 8.641295 7.375101 43 H 8.490027 9.696170 9.919918 8.982806 7.668600 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461305 4.166536 0.000000 34 H 10.069439 5.609528 6.086308 0.000000 35 H 10.102667 8.014943 6.976115 4.187844 0.000000 36 H 8.619643 6.899849 4.881129 3.960581 5.188706 37 H 6.628215 9.737435 9.759314 5.031192 7.670945 38 H 4.579060 11.772575 11.295524 6.808502 8.527360 39 H 2.673689 14.051947 13.176456 8.977371 9.943056 40 H 2.673786 13.254271 11.195608 8.607761 8.223730 41 H 4.593419 10.782258 8.884607 6.286201 6.423846 42 H 11.050830 5.198768 2.576540 4.790044 6.250703 43 H 11.275531 4.796831 3.545794 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514903 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476195 8.882808 10.717902 8.887750 43 H 3.195254 6.906434 8.553802 10.580866 9.396918 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011945 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816212451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2635 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2747 1230. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000133 -0.000000532 2 9 0.000000564 0.000001917 -0.000000501 3 9 0.000001263 -0.000000083 0.000000685 4 8 -0.000000416 0.000000010 -0.000000256 5 1 -0.000000383 0.000000081 -0.000000222 6 7 0.000000893 -0.000000045 0.000000475 7 7 0.000000102 -0.000000076 0.000000105 8 7 0.000000408 -0.000000364 0.000000367 9 7 -0.000000180 -0.000000239 -0.000000034 10 7 -0.000000726 -0.000000535 0.000000149 11 6 0.000000375 0.000000099 0.000000111 12 6 0.000000903 -0.000000376 0.000000599 13 6 0.000000351 -0.000000606 0.000000388 14 6 0.000000017 -0.000000264 0.000000126 15 6 0.000000509 0.000000343 0.000000096 16 6 0.000000416 0.000000858 -0.000000140 17 6 0.000000766 0.000001260 -0.000000149 18 6 0.000001239 0.000001339 0.000000085 19 6 0.000001560 0.000000823 0.000000422 20 6 0.000001190 0.000000241 0.000000437 21 6 0.000000045 -0.000000165 0.000000141 22 6 -0.000000282 -0.000000156 -0.000000120 23 6 -0.000001150 -0.000000031 -0.000000579 24 6 -0.000000760 -0.000000146 -0.000000314 25 6 -0.000000725 -0.000000265 -0.000000269 26 6 -0.000001184 -0.000000195 -0.000000437 27 6 -0.000001114 -0.000000133 -0.000000413 28 6 -0.000000728 -0.000000410 -0.000000069 29 6 -0.000000339 -0.000000612 0.000000204 30 6 -0.000000271 -0.000000349 0.000000079 31 6 -0.000000563 -0.000000745 -0.000000577 32 1 0.000000223 0.000000365 -0.000000032 33 1 0.000001219 -0.000000625 0.000000856 34 1 -0.000000080 0.000001007 -0.000000437 35 1 0.000001472 0.000001562 0.000000101 36 1 0.000000335 -0.000000539 0.000000414 37 1 -0.000001572 0.000000147 -0.000000823 38 1 -0.000001520 -0.000000027 -0.000000756 39 1 -0.000001484 -0.000000195 -0.000000695 40 1 0.000000104 -0.000000691 0.000000310 41 1 0.000000069 -0.000000508 0.000000240 42 1 0.000000591 -0.000000838 0.000000626 43 1 -0.000000137 -0.000000964 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000047 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= -2.46D-11 DEPred=-5.84D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.17398743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25561 0.74439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52043 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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-0.00000 3.04041 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 0.00000 -0.00000 -0.00000 0.46635 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08937 0.00000 0.00000 -0.00000 -0.00000 -0.08937 D76 3.02498 -0.00000 0.00000 -0.00000 -0.00000 3.02498 D77 1.25002 0.00000 0.00000 -0.00000 -0.00000 1.25001 D78 -1.91882 0.00000 0.00000 -0.00000 -0.00000 -1.91882 D79 -2.68620 0.00000 0.00000 -0.00000 -0.00000 -2.68620 D80 0.42815 0.00000 0.00000 -0.00000 -0.00000 0.42815 D81 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00002 -0.00000 0.00002 3.13885 D86 -0.00277 0.00000 0.00001 0.00000 0.00002 -0.00275 D87 -0.00360 0.00000 0.00002 -0.00000 0.00002 -0.00358 D88 3.13798 0.00000 0.00002 0.00000 0.00002 3.13799 D89 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.062263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736397 5.274828 7.320916 2 9 0 -1.123060 7.876810 3.772133 3 9 0 3.835513 9.718889 3.966030 4 8 0 3.139508 5.676842 4.877742 5 1 0 3.375744 5.429608 3.957687 6 7 0 5.315252 7.409271 0.968786 7 7 0 4.492601 6.003543 2.517632 8 7 0 4.995971 7.113671 3.109379 9 7 0 2.017747 7.547258 8.472104 10 7 0 -0.450974 9.375553 15.436299 11 6 0 4.704410 6.230978 1.235743 12 6 0 5.476665 7.937739 2.169075 13 6 0 4.934625 7.259115 4.554445 14 6 0 3.531355 6.986393 5.059807 15 6 0 2.381324 8.044126 4.921557 16 6 0 1.045419 7.519574 4.568116 17 6 0 0.091973 8.346701 4.105593 18 6 0 0.284469 9.777078 4.191887 19 6 0 1.559835 10.217625 4.181942 20 6 0 2.590002 9.395361 4.385763 21 6 0 3.041206 7.614134 6.291961 22 6 0 2.292258 6.927064 7.364078 23 6 0 1.092797 5.481143 8.897046 24 6 0 1.334497 6.743298 9.357975 25 6 0 0.942933 7.293599 10.668788 26 6 0 0.244985 6.523181 11.605696 27 6 0 -0.115635 7.053177 12.831496 28 6 0 0.219780 8.374866 13.142172 29 6 0 0.916672 9.154825 12.215375 30 6 0 1.272158 8.614035 10.991699 31 6 0 -0.151438 8.928562 14.411417 32 1 0 4.408200 5.522844 0.475158 33 1 0 5.924566 8.892977 2.399439 34 1 0 0.838227 6.466240 4.697963 35 1 0 -0.579173 10.397480 4.425260 36 1 0 3.648586 8.419263 6.691399 37 1 0 0.584104 4.666014 9.389177 38 1 0 -0.022966 5.497311 11.381929 39 1 0 -0.656115 6.448238 13.550080 40 1 0 1.176456 10.179098 12.456426 41 1 0 1.811926 9.211820 10.268415 42 1 0 5.280243 8.255149 4.811198 43 1 0 5.595955 6.520719 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313860 0.981547 0.000000 6 N 7.596947 7.037699 4.062934 4.797406 4.076062 7 N 5.585626 6.051327 4.041462 2.740020 1.910635 8 N 5.634111 6.201948 2.977864 2.939054 2.486127 9 N 2.562875 5.662420 5.322120 4.204312 5.168032 10 N 9.352004 11.779248 12.249854 11.749687 12.726853 11 C 6.837591 6.565169 4.513865 4.002517 3.133133 12 C 6.900881 6.791898 3.015779 4.232119 3.728769 13 C 4.671126 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958652 16 C 3.618597 2.337415 3.603348 2.806553 3.189200 17 C 4.741185 1.344730 3.989545 4.124540 4.394822 18 C 5.671787 2.401738 3.558695 5.043171 5.339599 19 C 5.857950 3.584032 2.339673 4.857800 5.125712 20 C 5.130551 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874386 3.235873 2.400579 3.214483 22 C 1.743768 5.046630 4.660757 2.909081 3.875541 23 C 1.714927 6.075687 7.056621 4.514657 5.441670 24 C 2.543135 6.206936 6.646976 4.946501 5.920775 25 C 3.989144 7.223040 7.692595 6.401177 7.377799 26 C 4.705533 8.066509 9.026015 7.372918 8.336042 27 C 6.079395 9.152341 10.065490 8.703589 9.673169 28 C 6.767377 9.478867 9.953970 9.170875 10.148371 29 C 6.299370 8.779645 8.768666 8.418921 9.386889 30 C 4.984022 7.642166 7.559863 7.035238 8.002686 31 C 8.196883 10.735203 11.208323 10.596932 11.574289 32 H 7.352853 6.856095 5.488256 4.584326 3.633548 33 H 7.406261 7.251615 2.738700 4.923623 4.573790 34 H 3.017624 2.587183 4.483211 2.439542 2.839297 35 H 6.323627 2.660106 4.490082 6.026421 6.367083 36 H 3.733662 5.620051 3.025163 3.327068 4.060254 37 H 2.444614 6.691398 8.094056 5.282510 6.154463 38 H 4.431329 8.048678 9.365102 7.234495 8.165487 39 H 6.775211 9.892780 11.078173 9.497960 10.455023 40 H 7.123122 9.273902 8.908940 9.031076 9.981137 41 H 4.918675 7.252453 6.638681 6.581633 7.521698 42 H 5.266863 6.498083 2.223530 3.351841 3.512731 43 H 4.665757 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149523 0.000000 10 N 15.697916 14.237322 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602172 13 C 3.608930 2.433198 1.453661 4.892776 12.324720 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963403 3.794776 3.314530 3.603533 10.970616 16 C 5.585590 4.287878 4.230783 4.023346 11.126601 17 C 6.164493 5.232355 5.153833 4.838815 11.390268 18 C 6.426793 5.895004 5.519403 5.128022 11.275588 19 C 5.684574 5.397179 4.753099 5.074056 11.463550 20 C 4.800757 4.314420 3.553019 4.521189 11.461338 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187171 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579286 2.458656 5.385783 26 C 11.816794 10.045156 9.752330 3.743103 4.826375 27 C 13.051638 11.345191 10.984158 4.878498 3.505835 28 C 13.232065 11.694487 11.183003 5.072195 2.591197 29 C 12.201649 10.805742 10.184603 4.220038 3.506213 30 C 10.874597 9.433755 8.845838 2.835891 4.827376 31 C 14.591000 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345166 14.520334 34 H 5.902527 4.280465 4.497732 4.099269 11.199910 35 H 7.457939 6.976290 6.602815 5.589697 11.059102 36 H 6.045343 4.895753 4.043622 2.567282 9.705367 37 H 10.040528 8.017697 8.055523 3.346330 7.734263 38 H 11.856884 9.961042 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891051 5.843220 3.488421 40 H 12.520681 11.278817 10.552385 4.848626 3.489105 41 H 10.099781 8.806457 8.111237 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124146 43 H 4.151366 2.778093 2.083262 5.080780 12.382859 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611873 1.516224 0.000000 15 C 4.719053 4.143502 2.696361 1.568593 0.000000 16 C 5.114040 5.056302 3.897942 2.589579 1.478079 17 C 5.829828 5.736920 4.983532 3.819726 2.449178 18 C 6.391361 5.868035 5.300523 4.368464 2.816441 19 C 5.870418 4.958939 4.503416 3.885667 2.438437 20 C 4.940310 3.920611 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687316 23 C 8.503033 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382394 6.025022 4.833169 4.740233 25 C 10.210790 9.654780 7.302054 6.185060 5.971845 26 C 11.291935 10.882154 8.500263 7.339173 7.180177 27 C 12.584528 12.072427 9.698305 8.585112 8.353678 28 C 12.902373 12.175171 9.860210 8.844151 8.506479 29 C 11.976985 11.099684 8.855931 7.920910 7.521878 30 C 10.613105 9.796630 7.529125 6.552903 6.196909 31 C 14.298762 13.510448 11.216728 10.236581 9.861772 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195160 5.484130 4.174892 2.766663 2.218302 35 H 7.446409 6.914757 6.345707 5.379090 3.814332 36 H 5.972231 4.901546 2.750712 2.174615 2.208851 37 H 9.268469 9.315107 7.001846 5.728341 5.882285 38 H 11.217461 11.003558 8.619524 7.404038 7.348693 39 H 13.432250 13.013719 10.622399 9.482049 9.285705 40 H 12.407169 11.372998 9.224503 8.393384 7.923640 41 H 9.941884 8.980696 6.798071 5.919338 5.502419 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085123 3.663988 2.647630 22 C 3.118185 4.180232 4.713447 4.635755 3.879626 23 C 4.785089 5.671956 6.422380 6.699597 6.157467 24 C 4.860958 5.630477 6.082338 6.238032 5.773441 25 C 6.105716 6.701394 6.967890 7.142106 6.826906 26 C 7.152694 7.720115 8.096540 8.395825 8.116401 27 C 8.357573 8.823700 9.067666 9.361396 9.172607 28 C 8.656076 9.037527 9.059690 9.245390 9.128750 29 C 7.821202 8.191566 8.072375 8.128915 8.010039 30 C 6.520098 6.991621 6.968905 7.001933 6.781267 31 C 10.015403 10.325106 10.263955 10.451426 10.404188 32 H 5.661054 6.307460 6.994122 6.625285 5.796125 33 H 5.513209 6.101518 5.983745 4.897233 3.913718 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718332 37 H 5.621232 6.458011 7.295518 7.673835 7.171088 38 H 7.187422 7.815196 8.373029 8.753653 8.424294 39 H 9.204274 9.662408 9.977056 10.338314 10.159110 40 H 8.325604 8.618016 8.322251 8.283451 8.230915 41 H 5.995385 6.456550 6.291012 6.174168 5.936724 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010083 6.458028 8.786666 8.608779 9.785541 34 H 2.951543 3.071600 4.320592 4.694544 6.028784 35 H 4.933430 5.378248 6.852935 6.430152 7.136703 36 H 1.084755 2.125742 4.475431 3.908259 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351748 43 H 3.058582 4.074478 6.036183 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642953 12.775553 11.401223 33 H 11.073787 12.194127 12.174537 11.022711 9.774950 34 H 6.933394 8.210281 8.679285 7.984117 6.664265 35 H 8.200493 9.058921 8.984089 8.029174 7.051683 36 H 6.271359 7.330508 7.305557 6.206345 4.917106 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740915 9.748218 8.641297 7.375103 43 H 8.490022 9.696165 9.919918 8.982810 7.668603 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069441 5.609527 6.086305 0.000000 35 H 10.102673 8.014941 6.976110 4.187844 0.000000 36 H 8.619643 6.899849 4.881128 3.960581 5.188707 37 H 6.628214 9.737434 9.759313 5.031191 7.670945 38 H 4.579060 11.772576 11.295522 6.808514 8.527383 39 H 2.673689 14.051948 13.176453 8.977380 9.943077 40 H 2.673786 13.254270 11.195609 8.607756 8.223719 41 H 4.593419 10.782257 8.884608 6.286193 6.423831 42 H 11.050830 5.198768 2.576540 4.790044 6.250703 43 H 11.275530 4.796830 3.545795 4.768538 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514905 6.336639 4.950988 4.298106 0.000000 41 H 4.098354 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882803 10.717898 8.887754 43 H 3.195254 6.906436 8.553793 10.580859 9.396924 41 42 43 41 H 0.000000 42 H 6.536487 0.000000 43 H 7.011953 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816329297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000012 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2132 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3416. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3400 2654. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000101 -0.000000526 2 9 0.000000621 0.000001912 -0.000000492 3 9 0.000001353 -0.000000057 0.000000666 4 8 -0.000000422 0.000000024 -0.000000230 5 1 -0.000000375 0.000000085 -0.000000233 6 7 0.000000889 -0.000000093 0.000000482 7 7 0.000000099 -0.000000072 0.000000071 8 7 0.000000394 -0.000000388 0.000000392 9 7 -0.000000243 -0.000000239 -0.000000013 10 7 -0.000000684 -0.000000607 0.000000003 11 6 0.000000395 0.000000121 0.000000128 12 6 0.000000904 -0.000000367 0.000000559 13 6 0.000000293 -0.000000620 0.000000405 14 6 0.000000033 -0.000000241 0.000000129 15 6 0.000000548 0.000000303 0.000000104 16 6 0.000000359 0.000000887 -0.000000170 17 6 0.000000728 0.000001376 -0.000000159 18 6 0.000001275 0.000001266 0.000000106 19 6 0.000001459 0.000000815 0.000000412 20 6 0.000001097 0.000000258 0.000000464 21 6 0.000000091 -0.000000200 0.000000126 22 6 -0.000000312 -0.000000152 -0.000000121 23 6 -0.000001142 0.000000018 -0.000000576 24 6 -0.000000748 -0.000000155 -0.000000307 25 6 -0.000000737 -0.000000254 -0.000000257 26 6 -0.000001182 -0.000000165 -0.000000506 27 6 -0.000001174 -0.000000257 -0.000000480 28 6 -0.000000698 -0.000000446 -0.000000148 29 6 -0.000000231 -0.000000548 0.000000108 30 6 -0.000000255 -0.000000423 0.000000069 31 6 -0.000000662 -0.000000580 -0.000000217 32 1 0.000000224 0.000000365 -0.000000035 33 1 0.000001234 -0.000000601 0.000000866 34 1 -0.000000083 0.000000963 -0.000000431 35 1 0.000001515 0.000001545 0.000000089 36 1 0.000000351 -0.000000528 0.000000412 37 1 -0.000001553 0.000000146 -0.000000828 38 1 -0.000001552 -0.000000003 -0.000000761 39 1 -0.000001523 -0.000000183 -0.000000682 40 1 0.000000131 -0.000000695 0.000000345 41 1 0.000000099 -0.000000518 0.000000264 42 1 0.000000601 -0.000000821 0.000000632 43 1 -0.000000123 -0.000000975 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000651 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 0.000000014 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= 2.77D-11 DEPred=-1.06D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.12642744D-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: 0.86299 0.13701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 -0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 -0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12660 A41 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A42 2.11294 -0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 0.00000 -0.00000 0.00000 0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 -0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 -0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 -0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 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3.04040 D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 0.00000 -0.00001 -0.00001 -0.08938 D76 3.02498 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 -0.00000 0.00000 -0.00001 -0.00001 1.25001 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00001 -1.91882 D79 -2.68620 -0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42815 D81 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D86 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D87 -0.00358 -0.00000 -0.00000 0.00000 -0.00000 -0.00359 D88 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.371643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274832 7.320913 2 9 0 -1.123059 7.876804 3.772119 3 9 0 3.835511 9.718891 3.966032 4 8 0 3.139508 5.676843 4.877744 5 1 0 3.375747 5.429608 3.957689 6 7 0 5.315254 7.409271 0.968789 7 7 0 4.492608 6.003541 2.517637 8 7 0 4.995972 7.113673 3.109383 9 7 0 2.017745 7.547259 8.472104 10 7 0 -0.450959 9.375547 15.436307 11 6 0 4.704417 6.230976 1.235747 12 6 0 5.476664 7.937741 2.169078 13 6 0 4.934624 7.259117 4.554448 14 6 0 3.531353 6.986394 5.059808 15 6 0 2.381321 8.044126 4.921554 16 6 0 1.045418 7.519572 4.568111 17 6 0 0.091972 8.346696 4.105583 18 6 0 0.284466 9.777074 4.191875 19 6 0 1.559831 10.217624 4.181934 20 6 0 2.589999 9.395361 4.385760 21 6 0 3.041201 7.614137 6.291960 22 6 0 2.292252 6.927066 7.364077 23 6 0 1.092788 5.481147 8.897043 24 6 0 1.334492 6.743300 9.357974 25 6 0 0.942932 7.293600 10.668789 26 6 0 0.244981 6.523183 11.605696 27 6 0 -0.115636 7.053177 12.831498 28 6 0 0.219787 8.374863 13.142177 29 6 0 0.916682 9.154822 12.215381 30 6 0 1.272164 8.614033 10.991703 31 6 0 -0.151426 8.928558 14.411423 32 1 0 4.408211 5.522840 0.475162 33 1 0 5.924562 8.892982 2.399442 34 1 0 0.838227 6.466238 4.697959 35 1 0 -0.579178 10.397475 4.425243 36 1 0 3.648580 8.419266 6.691399 37 1 0 0.584094 4.666018 9.389174 38 1 0 -0.022975 5.497315 11.381926 39 1 0 -0.656118 6.448239 13.550080 40 1 0 1.176472 10.179092 12.456435 41 1 0 1.811934 9.211817 10.268420 42 1 0 5.280240 8.255152 4.811201 43 1 0 5.595954 6.520723 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247915 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124690 4.313862 0.981547 0.000000 6 N 7.596946 7.037693 4.062936 4.797406 4.076061 7 N 5.585627 6.051326 4.041466 2.740021 1.910636 8 N 5.634112 6.201946 2.977865 2.939054 2.486127 9 N 2.562875 5.662429 5.322119 4.204312 5.168032 10 N 9.352004 11.779271 12.249854 11.749686 12.726853 11 C 6.837591 6.565166 4.513868 4.002517 3.133133 12 C 6.900881 6.791892 3.015779 4.232118 3.728768 13 C 4.671128 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958652 16 C 3.618593 2.337415 3.603349 2.806552 3.189200 17 C 4.741180 1.344730 3.989546 4.124539 4.394821 18 C 5.671784 2.401738 3.558695 5.043171 5.339599 19 C 5.857948 3.584032 2.339673 4.857800 5.125713 20 C 5.130549 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046633 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056619 4.514657 5.441670 24 C 2.543135 6.206944 6.646975 4.946501 5.920775 25 C 3.989144 7.223053 7.692594 6.401176 7.377799 26 C 4.705533 8.066519 9.026014 7.372918 8.336042 27 C 6.079395 9.152355 10.065489 8.703589 9.673169 28 C 6.767377 9.478886 9.953970 9.170875 10.148371 29 C 6.299370 8.779666 8.768666 8.418920 9.386889 30 C 4.984022 7.642185 7.559862 7.035237 8.002686 31 C 8.196883 10.735225 11.208323 10.596931 11.574289 32 H 7.352853 6.856093 5.488260 4.584326 3.633548 33 H 7.406260 7.251608 2.738697 4.923622 4.573789 34 H 3.017619 2.587183 4.483211 2.439541 2.839297 35 H 6.323624 2.660105 4.490082 6.026421 6.367083 36 H 3.733662 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691398 8.094054 5.282510 6.154464 38 H 4.431329 8.048683 9.365100 7.234495 8.165487 39 H 6.775211 9.892793 11.078171 9.497960 10.455023 40 H 7.123122 9.273926 8.908940 9.031075 9.981136 41 H 4.918674 7.252473 6.638681 6.581633 7.521698 42 H 5.266864 6.498082 2.223530 3.351841 3.512730 43 H 4.665760 6.966125 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602170 13 C 3.608930 2.433198 1.453661 4.892774 12.324716 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603536 10.970620 16 C 5.585587 4.287879 4.230782 4.023351 11.126611 17 C 6.164488 5.232355 5.153831 4.838823 11.390286 18 C 6.426788 5.895004 5.519401 5.128030 11.275608 19 C 5.684571 5.397180 4.753099 5.074061 11.463563 20 C 4.800756 4.314423 3.553020 4.521191 11.461344 21 C 5.792187 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694487 11.183001 5.072195 2.591197 29 C 12.201648 10.805742 10.184601 4.220038 3.506213 30 C 10.874596 9.433755 8.845836 2.835891 4.827376 31 C 14.590999 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195392 33 H 2.149284 3.226969 2.128905 7.345163 14.520330 34 H 5.902524 4.280466 4.497732 4.099273 11.199920 35 H 7.457933 6.976290 6.602814 5.589708 11.059128 36 H 6.045342 4.895754 4.043622 2.567281 9.705365 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810067 4.102910 5.626888 39 H 13.959575 12.182854 11.891050 5.843220 3.488421 40 H 12.520680 11.278816 10.552382 4.848626 3.489105 41 H 10.099780 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124142 43 H 4.151366 2.778091 2.083262 5.080778 12.382852 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478079 17 C 5.829826 5.736916 4.983531 3.819726 2.449179 18 C 6.391359 5.868030 5.300522 4.368464 2.816441 19 C 5.870417 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382392 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302052 6.185060 5.971847 26 C 11.291935 10.882152 8.500261 7.339172 7.180178 27 C 12.584528 12.072426 9.698303 8.585112 8.353680 28 C 12.902373 12.175169 9.860206 8.844151 8.506483 29 C 11.976985 11.099681 8.855927 7.920909 7.521882 30 C 10.613106 9.796628 7.529121 6.552902 6.196913 31 C 14.298763 13.510446 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484128 4.174892 2.766663 2.218302 35 H 7.446407 6.914752 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001846 5.728341 5.882284 38 H 11.217461 11.003557 8.619524 7.404038 7.348693 39 H 13.432250 13.013717 10.622397 9.482048 9.285707 40 H 12.407170 11.372995 9.224498 8.393383 7.923646 41 H 9.941884 8.980694 6.798066 5.919337 5.502425 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118186 4.180235 4.713450 4.635757 3.879626 23 C 4.785089 5.671957 6.422381 6.699597 6.157466 24 C 4.860962 5.630483 6.082345 6.238036 5.773442 25 C 6.105722 6.701404 6.967901 7.142113 6.826909 26 C 7.152698 7.720123 8.096549 8.395830 8.116402 27 C 8.357580 8.823711 9.067678 9.361403 9.172610 28 C 8.656085 9.037541 9.059707 9.245401 9.128754 29 C 7.821212 8.191583 8.072394 8.128927 8.010044 30 C 6.520108 6.991636 6.968922 7.001944 6.781272 31 C 10.015412 10.325122 10.263974 10.451438 10.404193 32 H 5.661054 6.307459 6.994121 6.625286 5.796127 33 H 5.513204 6.101512 5.983738 4.897227 3.913714 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187424 7.815200 8.373033 8.753655 8.424294 39 H 9.204279 9.662417 9.977066 10.338320 10.159112 40 H 8.325616 8.618035 8.322274 8.283467 8.230922 41 H 5.995396 6.456567 6.291031 6.174182 5.936730 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071601 4.320592 4.694548 6.028789 35 H 4.933432 5.378252 6.852938 6.430161 7.136717 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207074 7.351746 43 H 3.058583 4.074478 6.036184 6.089152 7.363564 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073784 12.194124 12.174534 11.022707 9.774947 34 H 6.933398 8.210286 8.679293 7.984126 6.664274 35 H 8.200505 9.058936 8.984111 8.029199 7.051705 36 H 6.271358 7.330507 7.305555 6.206342 4.917103 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740913 9.748215 8.641292 7.375099 43 H 8.490020 9.696162 9.919912 8.982802 7.668597 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461300 4.166536 0.000000 34 H 10.069450 5.609527 6.086301 0.000000 35 H 10.102698 8.014939 6.976103 4.187844 0.000000 36 H 8.619640 6.899850 4.881127 3.960581 5.188710 37 H 6.628214 9.737434 9.759312 5.031190 7.670946 38 H 4.579060 11.772576 11.295520 6.808516 8.527390 39 H 2.673688 14.051949 13.176450 8.977385 9.943090 40 H 2.673785 13.254272 11.195604 8.607766 8.223749 41 H 4.593419 10.782259 8.884604 6.286203 6.423856 42 H 11.050826 5.198768 2.576540 4.790044 6.250704 43 H 11.275523 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634693 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882803 10.717896 8.887748 43 H 3.195255 6.906437 8.553793 10.580856 9.396915 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814635295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000004 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2563 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2842 562. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000942 0.000000084 -0.000000503 2 9 0.000000620 0.000001922 -0.000000447 3 9 0.000001419 -0.000000057 0.000000642 4 8 -0.000000411 0.000000003 -0.000000209 5 1 -0.000000374 0.000000105 -0.000000228 6 7 0.000000881 -0.000000108 0.000000508 7 7 0.000000010 -0.000000090 0.000000071 8 7 0.000000414 -0.000000389 0.000000397 9 7 -0.000000318 -0.000000209 -0.000000058 10 7 -0.000000745 -0.000000547 0.000000062 11 6 0.000000400 0.000000176 0.000000118 12 6 0.000000957 -0.000000380 0.000000512 13 6 0.000000291 -0.000000632 0.000000414 14 6 0.000000026 -0.000000163 0.000000095 15 6 0.000000500 0.000000259 0.000000111 16 6 0.000000351 0.000000903 -0.000000225 17 6 0.000000812 0.000001373 -0.000000212 18 6 0.000001266 0.000001265 0.000000192 19 6 0.000001422 0.000000828 0.000000429 20 6 0.000001024 0.000000227 0.000000403 21 6 0.000000099 -0.000000242 0.000000172 22 6 -0.000000330 -0.000000149 -0.000000124 23 6 -0.000001151 0.000000016 -0.000000579 24 6 -0.000000709 -0.000000168 -0.000000275 25 6 -0.000000707 -0.000000264 -0.000000251 26 6 -0.000001172 -0.000000182 -0.000000501 27 6 -0.000001162 -0.000000281 -0.000000470 28 6 -0.000000706 -0.000000425 -0.000000159 29 6 -0.000000259 -0.000000531 0.000000085 30 6 -0.000000252 -0.000000412 0.000000064 31 6 -0.000000619 -0.000000641 -0.000000263 32 1 0.000000210 0.000000373 -0.000000024 33 1 0.000001251 -0.000000608 0.000000871 34 1 -0.000000078 0.000000985 -0.000000432 35 1 0.000001535 0.000001545 0.000000105 36 1 0.000000370 -0.000000550 0.000000398 37 1 -0.000001548 0.000000143 -0.000000825 38 1 -0.000001525 -0.000000003 -0.000000748 39 1 -0.000001511 -0.000000189 -0.000000675 40 1 0.000000102 -0.000000684 0.000000330 41 1 0.000000080 -0.000000515 0.000000259 42 1 0.000000603 -0.000000814 0.000000630 43 1 -0.000000126 -0.000000974 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000043 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.09D-11 DEPred=-1.37D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.26139069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21804 0.78196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 -0.00000 0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 -0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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2.12660 -0.00000 0.00000 -0.00000 0.00000 2.12660 A41 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 0.00000 -0.00000 0.00000 2.11294 A43 2.10979 0.00000 -0.00000 0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 0.00000 -0.00000 0.00000 2.18936 A45 2.02613 0.00000 -0.00000 0.00000 0.00000 2.02613 A46 2.14609 0.00000 -0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 -0.00000 0.00000 -0.00000 0.00000 1.92954 A48 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 -0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 -0.00000 0.00000 1.93379 A53 2.10016 0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 -0.00000 0.00000 -0.00000 1.99348 A56 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 -0.00000 -0.00000 0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A75 2.09781 0.00000 -0.00000 0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A77 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D55 -2.52422 -0.00000 0.00000 -0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00001 0.00000 0.00001 -0.08938 D76 3.02497 0.00000 0.00000 0.00000 0.00001 3.02498 D77 1.25001 0.00000 0.00000 0.00000 0.00001 1.25001 D78 -1.91882 0.00000 0.00000 0.00000 0.00000 -1.91882 D79 -2.68621 0.00000 0.00000 0.00000 0.00001 -2.68620 D80 0.42815 0.00000 0.00000 0.00000 0.00000 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D86 -0.00275 0.00000 0.00000 -0.00000 0.00000 -0.00275 D87 -0.00359 0.00000 0.00000 -0.00000 0.00000 -0.00359 D88 3.13799 0.00000 0.00000 -0.00000 0.00000 3.13799 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.285185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736397 5.274828 7.320916 2 9 0 -1.123060 7.876809 3.772133 3 9 0 3.835513 9.718890 3.966030 4 8 0 3.139509 5.676842 4.877742 5 1 0 3.375745 5.429608 3.957687 6 7 0 5.315251 7.409271 0.968785 7 7 0 4.492602 6.003543 2.517633 8 7 0 4.995971 7.113671 3.109379 9 7 0 2.017748 7.547257 8.472104 10 7 0 -0.450974 9.375553 15.436299 11 6 0 4.704410 6.230978 1.235743 12 6 0 5.476664 7.937739 2.169074 13 6 0 4.934626 7.259115 4.554445 14 6 0 3.531355 6.986393 5.059807 15 6 0 2.381324 8.044126 4.921557 16 6 0 1.045420 7.519574 4.568116 17 6 0 0.091973 8.346700 4.105594 18 6 0 0.284469 9.777077 4.191887 19 6 0 1.559834 10.217625 4.181942 20 6 0 2.590002 9.395361 4.385763 21 6 0 3.041206 7.614134 6.291961 22 6 0 2.292258 6.927064 7.364078 23 6 0 1.092797 5.481144 8.897046 24 6 0 1.334497 6.743298 9.357974 25 6 0 0.942933 7.293599 10.668788 26 6 0 0.244984 6.523182 11.605696 27 6 0 -0.115637 7.053177 12.831496 28 6 0 0.219780 8.374866 13.142172 29 6 0 0.916674 9.154825 12.215376 30 6 0 1.272159 8.614035 10.991700 31 6 0 -0.151437 8.928562 14.411417 32 1 0 4.408200 5.522844 0.475158 33 1 0 5.924565 8.892978 2.399439 34 1 0 0.838228 6.466240 4.697964 35 1 0 -0.579174 10.397479 4.425259 36 1 0 3.648586 8.419263 6.691400 37 1 0 0.584103 4.666014 9.389177 38 1 0 -0.022968 5.497312 11.381928 39 1 0 -0.656117 6.448238 13.550079 40 1 0 1.176459 10.179097 12.456427 41 1 0 1.811928 9.211819 10.268416 42 1 0 5.280243 8.255149 4.811198 43 1 0 5.595956 6.520720 5.014217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313860 0.981547 0.000000 6 N 7.596947 7.037698 4.062935 4.797406 4.076062 7 N 5.585626 6.051327 4.041463 2.740020 1.910635 8 N 5.634111 6.201948 2.977864 2.939054 2.486127 9 N 2.562875 5.662420 5.322120 4.204312 5.168032 10 N 9.352004 11.779248 12.249853 11.749687 12.726853 11 C 6.837591 6.565169 4.513865 4.002517 3.133133 12 C 6.900881 6.791897 3.015779 4.232119 3.728769 13 C 4.671126 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958652 16 C 3.618596 2.337415 3.603348 2.806553 3.189200 17 C 4.741184 1.344730 3.989546 4.124540 4.394822 18 C 5.671786 2.401738 3.558695 5.043171 5.339599 19 C 5.857950 3.584032 2.339673 4.857800 5.125713 20 C 5.130551 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874386 3.235873 2.400579 3.214484 22 C 1.743768 5.046630 4.660757 2.909081 3.875541 23 C 1.714927 6.075686 7.056621 4.514657 5.441670 24 C 2.543135 6.206936 6.646976 4.946502 5.920775 25 C 3.989144 7.223040 7.692595 6.401177 7.377799 26 C 4.705533 8.066508 9.026014 7.372918 8.336042 27 C 6.079395 9.152340 10.065490 8.703589 9.673169 28 C 6.767377 9.478866 9.953970 9.170875 10.148371 29 C 6.299370 8.779645 8.768665 8.418921 9.386889 30 C 4.984022 7.642167 7.559863 7.035238 8.002686 31 C 8.196883 10.735203 11.208323 10.596932 11.574289 32 H 7.352853 6.856095 5.488257 4.584326 3.633548 33 H 7.406261 7.251614 2.738700 4.923623 4.573790 34 H 3.017622 2.587184 4.483211 2.439542 2.839297 35 H 6.323626 2.660105 4.490082 6.026422 6.367083 36 H 3.733662 5.620051 3.025163 3.327069 4.060254 37 H 2.444614 6.691397 8.094056 5.282510 6.154464 38 H 4.431329 8.048676 9.365102 7.234495 8.165487 39 H 6.775211 9.892778 11.078172 9.497961 10.455023 40 H 7.123122 9.273903 8.908940 9.031076 9.981137 41 H 4.918675 7.252454 6.638681 6.581633 7.521698 42 H 5.266863 6.498083 2.223530 3.351841 3.512731 43 H 4.665758 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149523 0.000000 10 N 15.697916 14.237322 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200331 14.602172 13 C 3.608930 2.433198 1.453661 4.892776 12.324720 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963403 3.794776 3.314530 3.603534 10.970616 16 C 5.585589 4.287878 4.230783 4.023346 11.126601 17 C 6.164493 5.232355 5.153833 4.838815 11.390268 18 C 6.426792 5.895004 5.519402 5.128022 11.275588 19 C 5.684574 5.397179 4.753099 5.074056 11.463550 20 C 4.800757 4.314421 3.553019 4.521188 11.461338 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090189 5.402077 5.044536 1.299122 8.870241 23 C 9.187171 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640517 8.983637 8.579286 2.458656 5.385783 26 C 11.816794 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345191 10.984159 4.878498 3.505835 28 C 13.232065 11.694487 11.183003 5.072195 2.591197 29 C 12.201649 10.805742 10.184603 4.220038 3.506213 30 C 10.874597 9.433755 8.845837 2.835891 4.827376 31 C 14.590999 13.099043 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345165 14.520334 34 H 5.902526 4.280465 4.497732 4.099268 11.199910 35 H 7.457938 6.976290 6.602815 5.589698 11.059103 36 H 6.045343 4.895753 4.043622 2.567282 9.705367 37 H 10.040528 8.017697 8.055523 3.346330 7.734263 38 H 11.856884 9.961042 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891052 5.843220 3.488421 40 H 12.520681 11.278816 10.552384 4.848626 3.489105 41 H 10.099781 8.806457 8.111236 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954515 12.124146 43 H 4.151366 2.778093 2.083262 5.080781 12.382859 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143501 2.696361 1.568593 0.000000 16 C 5.114040 5.056302 3.897942 2.589579 1.478079 17 C 5.829828 5.736920 4.983532 3.819726 2.449178 18 C 6.391360 5.868034 5.300523 4.368464 2.816441 19 C 5.870418 4.958938 4.503416 3.885667 2.438437 20 C 4.940311 3.920610 3.176359 2.672753 1.468488 21 C 5.499519 4.799413 2.594231 1.467143 1.580615 22 C 6.622651 6.176566 3.871227 2.616972 2.687316 23 C 8.503033 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382394 6.025022 4.833169 4.740232 25 C 10.210789 9.654779 7.302054 6.185060 5.971845 26 C 11.291935 10.882154 8.500263 7.339173 7.180176 27 C 12.584528 12.072427 9.698306 8.585112 8.353678 28 C 12.902373 12.175171 9.860210 8.844151 8.506479 29 C 11.976985 11.099683 8.855931 7.920910 7.521878 30 C 10.613105 9.796630 7.529125 6.552903 6.196909 31 C 14.298762 13.510448 11.216728 10.236581 9.861772 32 H 1.080594 3.137306 4.464565 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054637 4.431274 34 H 5.195160 5.484130 4.174892 2.766663 2.218302 35 H 7.446409 6.914757 6.345707 5.379090 3.814332 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315107 7.001846 5.728341 5.882284 38 H 11.217461 11.003559 8.619525 7.404038 7.348692 39 H 13.432250 13.013719 10.622399 9.482049 9.285704 40 H 12.407169 11.372998 9.224502 8.393383 7.923640 41 H 9.941884 8.980696 6.798070 5.919337 5.502420 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085123 3.663988 2.647630 22 C 3.118185 4.180232 4.713447 4.635755 3.879626 23 C 4.785089 5.671955 6.422379 6.699596 6.157466 24 C 4.860958 5.630477 6.082338 6.238032 5.773441 25 C 6.105716 6.701394 6.967889 7.142105 6.826906 26 C 7.152693 7.720114 8.096539 8.395824 8.116400 27 C 8.357573 8.823699 9.067665 9.361395 9.172606 28 C 8.656076 9.037526 9.059690 9.245390 9.128750 29 C 7.821202 8.191566 8.072375 8.128915 8.010038 30 C 6.520098 6.991621 6.968906 7.001933 6.781267 31 C 10.015402 10.325105 10.263955 10.451425 10.404188 32 H 5.661054 6.307460 6.994122 6.625286 5.796125 33 H 5.513208 6.101517 5.983744 4.897232 3.913717 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718332 37 H 5.621231 6.458010 7.295517 7.673834 7.171088 38 H 7.187421 7.815194 8.373028 8.753652 8.424293 39 H 9.204273 9.662406 9.977055 10.338313 10.159109 40 H 8.325604 8.618017 8.322253 8.283452 8.230915 41 H 5.995385 6.456551 6.291013 6.174169 5.936724 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010083 6.458027 8.786666 8.608779 9.785541 34 H 2.951542 3.071600 4.320591 4.694544 6.028783 35 H 4.933430 5.378248 6.852935 6.430152 7.136703 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207076 7.351748 43 H 3.058582 4.074479 6.036184 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642953 12.775553 11.401222 33 H 11.073786 12.194127 12.174537 11.022711 9.774950 34 H 6.933393 8.210280 8.679285 7.984117 6.664265 35 H 8.200493 9.058920 8.984090 8.029176 7.051684 36 H 6.271359 7.330508 7.305556 6.206344 4.917105 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740916 9.748218 8.641296 7.375103 43 H 8.490023 9.696166 9.919918 8.982809 7.668603 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069441 5.609527 6.086305 0.000000 35 H 10.102674 8.014941 6.976109 4.187844 0.000000 36 H 8.619642 6.899849 4.881128 3.960581 5.188708 37 H 6.628214 9.737434 9.759313 5.031190 7.670944 38 H 4.579060 11.772575 11.295522 6.808513 8.527382 39 H 2.673688 14.051948 13.176453 8.977379 9.943076 40 H 2.673785 13.254270 11.195608 8.607756 8.223722 41 H 4.593419 10.782257 8.884607 6.286194 6.423833 42 H 11.050830 5.198768 2.576540 4.790044 6.250703 43 H 11.275530 4.796830 3.545795 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098354 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882804 10.717898 8.887753 43 H 3.195255 6.906437 8.553794 10.580860 9.396923 41 42 43 41 H 0.000000 42 H 6.536487 0.000000 43 H 7.011953 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816531010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2715 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001012 0.000000129 -0.000000526 2 9 0.000000674 0.000001894 -0.000000482 3 9 0.000001502 -0.000000015 0.000000663 4 8 -0.000000430 0.000000028 -0.000000186 5 1 -0.000000352 0.000000089 -0.000000250 6 7 0.000000852 -0.000000138 0.000000549 7 7 0.000000096 -0.000000173 0.000000040 8 7 0.000000380 -0.000000385 0.000000440 9 7 -0.000000204 -0.000000238 -0.000000029 10 7 -0.000000656 -0.000000612 0.000000033 11 6 0.000000470 0.000000196 0.000000132 12 6 0.000000894 -0.000000327 0.000000411 13 6 0.000000234 -0.000000641 0.000000439 14 6 0.000000074 -0.000000192 0.000000128 15 6 0.000000495 0.000000236 0.000000188 16 6 0.000000261 0.000000927 -0.000000223 17 6 0.000000818 0.000001506 -0.000000203 18 6 0.000001291 0.000001156 0.000000128 19 6 0.000001315 0.000000801 0.000000382 20 6 0.000000978 0.000000266 0.000000497 21 6 0.000000104 -0.000000231 0.000000138 22 6 -0.000000335 -0.000000155 -0.000000149 23 6 -0.000001176 0.000000037 -0.000000599 24 6 -0.000000744 -0.000000191 -0.000000278 25 6 -0.000000732 -0.000000246 -0.000000259 26 6 -0.000001217 -0.000000158 -0.000000514 27 6 -0.000001161 -0.000000202 -0.000000463 28 6 -0.000000695 -0.000000425 -0.000000102 29 6 -0.000000241 -0.000000585 0.000000158 30 6 -0.000000248 -0.000000421 0.000000076 31 6 -0.000000655 -0.000000620 -0.000000315 32 1 0.000000241 0.000000360 -0.000000020 33 1 0.000001229 -0.000000579 0.000000879 34 1 -0.000000076 0.000000947 -0.000000423 35 1 0.000001563 0.000001541 0.000000062 36 1 0.000000364 -0.000000538 0.000000395 37 1 -0.000001558 0.000000145 -0.000000828 38 1 -0.000001565 -0.000000003 -0.000000772 39 1 -0.000001523 -0.000000184 -0.000000689 40 1 0.000000146 -0.000000707 0.000000344 41 1 0.000000103 -0.000000516 0.000000257 42 1 0.000000608 -0.000000798 0.000000632 43 1 -0.000000114 -0.000000982 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000653 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 0.000000060 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.27D-11 DEPred=-6.29D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.56108319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50484 0.49516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 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-0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00000 -0.00001 -0.00001 -0.08939 D76 3.02498 -0.00000 -0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 -0.00000 -0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 -0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68620 -0.00000 -0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 -0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13886 D86 -0.00275 -0.00000 -0.00000 0.00000 0.00000 -0.00275 D87 -0.00359 -0.00000 -0.00000 0.00000 0.00000 -0.00358 D88 3.13799 -0.00000 -0.00000 0.00000 0.00000 3.13799 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.301195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736377 5.274835 7.320910 2 9 0 -1.123057 7.876801 3.772106 3 9 0 3.835511 9.718893 3.966035 4 8 0 3.139507 5.676844 4.877744 5 1 0 3.375748 5.429608 3.957691 6 7 0 5.315259 7.409270 0.968793 7 7 0 4.492612 6.003541 2.517640 8 7 0 4.995974 7.113673 3.109386 9 7 0 2.017741 7.547260 8.472104 10 7 0 -0.450945 9.375544 15.436314 11 6 0 4.704423 6.230975 1.235750 12 6 0 5.476666 7.937742 2.169082 13 6 0 4.934623 7.259119 4.554452 14 6 0 3.531351 6.986395 5.059809 15 6 0 2.381319 8.044127 4.921552 16 6 0 1.045417 7.519571 4.568104 17 6 0 0.091972 8.346695 4.105574 18 6 0 0.284464 9.777072 4.191866 19 6 0 1.559829 10.217624 4.181929 20 6 0 2.589997 9.395361 4.385758 21 6 0 3.041196 7.614138 6.291959 22 6 0 2.292246 6.927068 7.364075 23 6 0 1.092780 5.481149 8.897041 24 6 0 1.334488 6.743301 9.357973 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244982 6.523183 11.605698 27 6 0 -0.115631 7.053176 12.831501 28 6 0 0.219793 8.374862 13.142181 29 6 0 0.916686 9.154821 12.215383 30 6 0 1.272164 8.614033 10.991704 31 6 0 -0.151416 8.928556 14.411429 32 1 0 4.408219 5.522838 0.475166 33 1 0 5.924562 8.892983 2.399445 34 1 0 0.838227 6.466237 4.697952 35 1 0 -0.579181 10.397473 4.425231 36 1 0 3.648573 8.419268 6.691399 37 1 0 0.584084 4.666021 9.389171 38 1 0 -0.022975 5.497314 11.381928 39 1 0 -0.656111 6.448237 13.550085 40 1 0 1.176476 10.179091 12.456437 41 1 0 1.811932 9.211818 10.268420 42 1 0 5.280238 8.255154 4.811204 43 1 0 5.595952 6.520725 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247914 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313863 0.981547 0.000000 6 N 7.596947 7.037689 4.062939 4.797405 4.076061 7 N 5.585628 6.051324 4.041469 2.740021 1.910636 8 N 5.634113 6.201943 2.977867 2.939053 2.486126 9 N 2.562875 5.662436 5.322117 4.204312 5.168032 10 N 9.352004 11.779291 12.249852 11.749686 12.726853 11 C 6.837592 6.565163 4.513872 4.002517 3.133133 12 C 6.900882 6.791889 3.015781 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958652 16 C 3.618592 2.337415 3.603349 2.806552 3.189199 17 C 4.741179 1.344730 3.989546 4.124539 4.394821 18 C 5.671782 2.401738 3.558696 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125714 20 C 5.130548 4.058246 1.353568 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046636 4.660754 2.909081 3.875541 23 C 1.714927 6.075693 7.056618 4.514658 5.441671 24 C 2.543135 6.206953 6.646974 4.946502 5.920776 25 C 3.989144 7.223066 7.692593 6.401176 7.377799 26 C 4.705533 8.066534 9.026013 7.372918 8.336043 27 C 6.079396 9.152372 10.065488 8.703589 9.673170 28 C 6.767377 9.478903 9.953968 9.170875 10.148371 29 C 6.299370 8.779682 8.768663 8.418920 9.386889 30 C 4.984022 7.642198 7.559860 7.035237 8.002686 31 C 8.196883 10.735244 11.208321 10.596931 11.574289 32 H 7.352854 6.856090 5.488264 4.584326 3.633548 33 H 7.406261 7.251604 2.738698 4.923621 4.573789 34 H 3.017618 2.587183 4.483211 2.439541 2.839296 35 H 6.323621 2.660105 4.490082 6.026421 6.367083 36 H 3.733663 5.620053 3.025158 3.327068 4.060254 37 H 2.444614 6.691402 8.094053 5.282511 6.154465 38 H 4.431330 8.048697 9.365100 7.234496 8.165488 39 H 6.775212 9.892810 11.078170 9.497961 10.455023 40 H 7.123122 9.273942 8.908938 9.031075 9.981136 41 H 4.918674 7.252484 6.638678 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697914 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603538 10.970625 16 C 5.585585 4.287878 4.230781 4.023356 11.126622 17 C 6.164486 5.232354 5.153830 4.838829 11.390301 18 C 6.426787 5.895004 5.519400 5.128035 11.275622 19 C 5.684571 5.397182 4.753099 5.074064 11.463572 20 C 4.800757 4.314424 3.553020 4.521192 11.461348 21 C 5.792187 4.352714 3.768341 2.409349 9.945693 22 C 7.090188 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752328 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505834 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201647 10.805741 10.184599 4.220037 3.506213 30 C 10.874596 9.433754 8.845834 2.835891 4.827376 31 C 14.590998 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902522 4.280465 4.497730 4.099279 11.199930 35 H 7.457932 6.976290 6.602813 5.589714 11.059147 36 H 6.045342 4.895754 4.043622 2.567279 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961043 9.810066 4.102910 5.626888 39 H 13.959576 12.182854 11.891049 5.843220 3.488420 40 H 12.520679 11.278815 10.552379 4.848626 3.489105 41 H 10.099779 8.806456 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080775 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114038 5.056297 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958935 4.503417 3.885667 2.438438 20 C 4.940313 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902418 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291935 10.882151 8.500259 7.339172 7.180182 27 C 12.584529 12.072425 9.698300 8.585111 8.353684 28 C 12.902373 12.175167 9.860203 8.844150 8.506487 29 C 11.976985 11.099679 8.855924 7.920908 7.521886 30 C 10.613106 9.796626 7.529118 6.552901 6.196916 31 C 14.298763 13.510444 11.216720 10.236579 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195157 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315107 7.001847 5.728342 5.882285 38 H 11.217462 11.003557 8.619522 7.404038 7.348696 39 H 13.432251 13.013716 10.622394 9.482048 9.285710 40 H 12.407169 11.372993 9.224494 8.393382 7.923649 41 H 9.941884 8.980692 6.798064 5.919336 5.502427 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118188 4.180237 4.713451 4.635758 3.879626 23 C 4.785092 5.671960 6.422383 6.699598 6.157466 24 C 4.860967 5.630490 6.082350 6.238039 5.773443 25 C 6.105730 6.701414 6.967909 7.142118 6.826911 26 C 7.152706 7.720134 8.096558 8.395836 8.116405 27 C 8.357589 8.823724 9.067689 9.361410 9.172613 28 C 8.656094 9.037555 9.059719 9.245408 9.128758 29 C 7.821220 8.191595 8.072405 8.128934 8.010047 30 C 6.520115 6.991646 6.968932 7.001949 6.781274 31 C 10.015422 10.325137 10.263987 10.451446 10.404197 32 H 5.661053 6.307457 6.994121 6.625287 5.796128 33 H 5.513202 6.101509 5.983736 4.897226 3.913713 34 H 1.081343 2.108063 3.394761 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397860 4.405511 3.727516 2.718330 37 H 5.621233 6.458013 7.295519 7.673835 7.171087 38 H 7.187432 7.815210 8.373042 8.753660 8.424297 39 H 9.204289 9.662430 9.977078 10.338327 10.159116 40 H 8.325624 8.618048 8.322286 8.283473 8.230925 41 H 5.995402 6.456576 6.291039 6.174186 5.936731 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051070 9.478482 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951544 3.071604 4.320595 4.694554 6.028797 35 H 4.933433 5.378254 6.852940 6.430167 7.136727 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144326 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148380 6.474872 6.207073 7.351744 43 H 3.058583 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247120 13.642955 12.775555 11.401224 33 H 11.073783 12.194122 12.174531 11.022705 9.774944 34 H 6.933407 8.210296 8.679303 7.984135 6.664281 35 H 8.200517 9.058950 8.984126 8.029214 7.051717 36 H 6.271356 7.330504 7.305552 6.206339 4.917101 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740910 9.748211 8.641288 7.375096 43 H 8.490016 9.696156 9.919906 8.982797 7.668593 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069460 5.609525 6.086299 0.000000 35 H 10.102715 8.014939 6.976101 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960582 5.188711 37 H 6.628215 9.737435 9.759313 5.031193 7.670947 38 H 4.579060 11.772578 11.295519 6.808525 8.527400 39 H 2.673688 14.051950 13.176449 8.977395 9.943105 40 H 2.673785 13.254272 11.195601 8.607775 8.223764 41 H 4.593419 10.782259 8.884602 6.286209 6.423866 42 H 11.050821 5.198769 2.576540 4.790043 6.250704 43 H 11.275517 4.796829 3.545797 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634692 2.242911 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882801 10.717893 8.887744 43 H 3.195255 6.906438 8.553789 10.580851 9.396909 41 42 43 41 H 0.000000 42 H 6.536479 0.000000 43 H 7.011942 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812462982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000012 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1998 1914. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 0.000000066 -0.000000520 2 9 0.000000558 0.000001908 -0.000000478 3 9 0.000001193 -0.000000130 0.000000687 4 8 -0.000000417 0.000000007 -0.000000253 5 1 -0.000000397 0.000000094 -0.000000207 6 7 0.000000906 -0.000000025 0.000000413 7 7 0.000000089 0.000000026 0.000000115 8 7 0.000000431 -0.000000378 0.000000279 9 7 -0.000000297 -0.000000234 -0.000000019 10 7 -0.000000718 -0.000000593 -0.000000046 11 6 0.000000326 0.000000044 0.000000161 12 6 0.000000916 -0.000000416 0.000000744 13 6 0.000000305 -0.000000622 0.000000359 14 6 0.000000046 -0.000000201 0.000000102 15 6 0.000000538 0.000000357 0.000000074 16 6 0.000000424 0.000000866 -0.000000164 17 6 0.000000717 0.000001239 -0.000000140 18 6 0.000001292 0.000001372 0.000000106 19 6 0.000001637 0.000000751 0.000000442 20 6 0.000001172 0.000000324 0.000000370 21 6 0.000000091 -0.000000193 0.000000124 22 6 -0.000000322 -0.000000149 -0.000000076 23 6 -0.000001131 0.000000022 -0.000000564 24 6 -0.000000730 -0.000000127 -0.000000316 25 6 -0.000000718 -0.000000259 -0.000000255 26 6 -0.000001152 -0.000000174 -0.000000523 27 6 -0.000001198 -0.000000335 -0.000000490 28 6 -0.000000694 -0.000000468 -0.000000223 29 6 -0.000000207 -0.000000493 0.000000039 30 6 -0.000000250 -0.000000448 0.000000037 31 6 -0.000000692 -0.000000538 -0.000000026 32 1 0.000000208 0.000000373 -0.000000052 33 1 0.000001241 -0.000000627 0.000000850 34 1 -0.000000087 0.000000972 -0.000000437 35 1 0.000001457 0.000001585 0.000000131 36 1 0.000000353 -0.000000549 0.000000406 37 1 -0.000001551 0.000000139 -0.000000826 38 1 -0.000001537 -0.000000007 -0.000000751 39 1 -0.000001531 -0.000000182 -0.000000672 40 1 0.000000115 -0.000000675 0.000000348 41 1 0.000000095 -0.000000521 0.000000275 42 1 0.000000590 -0.000000837 0.000000628 43 1 -0.000000123 -0.000000966 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000651 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 0.000000050 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= -3.27D-11 DEPred=-1.30D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.84628303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78585 0.21415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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-2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00002 0.00002 -0.08937 D76 3.02497 0.00000 0.00000 0.00002 0.00002 3.02499 D77 1.25000 0.00000 0.00000 0.00002 0.00002 1.25002 D78 -1.91883 0.00000 0.00000 0.00002 0.00002 -1.91881 D79 -2.68621 0.00000 0.00000 0.00001 0.00002 -2.68619 D80 0.42814 0.00000 0.00000 0.00002 0.00002 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00000 -0.00001 -0.00001 3.13885 D86 -0.00275 0.00000 -0.00000 -0.00001 -0.00001 -0.00276 D87 -0.00358 0.00000 -0.00000 -0.00001 -0.00001 -0.00359 D88 3.13799 0.00000 -0.00000 -0.00001 -0.00001 3.13799 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000024 0.000004 NO Predicted change in Energy=-1.525676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736418 5.274821 7.320922 2 9 0 -1.123061 7.876815 3.772160 3 9 0 3.835515 9.718887 3.966028 4 8 0 3.139513 5.676840 4.877741 5 1 0 3.375744 5.429608 3.957684 6 7 0 5.315238 7.409274 0.968777 7 7 0 4.492593 6.003544 2.517625 8 7 0 4.995967 7.113671 3.109372 9 7 0 2.017756 7.547255 8.472105 10 7 0 -0.451004 9.375563 15.436283 11 6 0 4.704395 6.230981 1.235735 12 6 0 5.476658 7.937739 2.169066 13 6 0 4.934629 7.259112 4.554438 14 6 0 3.531361 6.986390 5.059806 15 6 0 2.381330 8.044124 4.921562 16 6 0 1.045423 7.519574 4.568128 17 6 0 0.091975 8.346703 4.105614 18 6 0 0.284473 9.777079 4.191908 19 6 0 1.559839 10.217626 4.181956 20 6 0 2.590007 9.395359 4.385769 21 6 0 3.041218 7.614130 6.291963 22 6 0 2.292272 6.927059 7.364081 23 6 0 1.092814 5.481137 8.897051 24 6 0 1.334507 6.743294 9.357976 25 6 0 0.942936 7.293598 10.668787 26 6 0 0.244980 6.523183 11.605691 27 6 0 -0.115648 7.053181 12.831488 28 6 0 0.219766 8.374870 13.142164 29 6 0 0.916667 9.154827 12.215370 30 6 0 1.272161 8.614034 10.991698 31 6 0 -0.151460 8.928569 14.411404 32 1 0 4.408180 5.522850 0.475150 33 1 0 5.924563 8.892977 2.399430 34 1 0 0.838231 6.466240 4.697976 35 1 0 -0.579167 10.397482 4.425287 36 1 0 3.648600 8.419258 6.691400 37 1 0 0.584124 4.666007 9.389183 38 1 0 -0.022971 5.497312 11.381923 39 1 0 -0.656134 6.448244 13.550068 40 1 0 1.176450 10.179099 12.456421 41 1 0 1.811934 9.211817 10.268416 42 1 0 5.280248 8.255146 4.811190 43 1 0 5.595961 6.520716 5.014206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247924 0.000000 3 F 5.950735 5.293231 0.000000 4 O 2.845950 4.922574 4.201641 0.000000 5 H 3.744692 5.124694 4.313859 0.981547 0.000000 6 N 7.596946 7.037702 4.062931 4.797406 4.076062 7 N 5.585624 6.051327 4.041459 2.740019 1.910634 8 N 5.634109 6.201950 2.977861 2.939054 2.486127 9 N 2.562875 5.662405 5.322121 4.204313 5.168032 10 N 9.352004 11.779204 12.249852 11.749688 12.726853 11 C 6.837590 6.565171 4.513861 4.002516 3.133133 12 C 6.900880 6.791901 3.015776 4.232119 3.728769 13 C 4.671124 6.139147 2.757675 2.414654 2.476555 14 C 3.356178 4.910655 2.958953 1.378990 1.913756 15 C 3.720468 3.691866 2.415063 2.486121 2.958651 16 C 3.618600 2.337415 3.603348 2.806554 3.189200 17 C 4.741188 1.344730 3.989545 4.124541 4.394823 18 C 5.671791 2.401738 3.558695 5.043172 5.339600 19 C 5.857953 3.584032 2.339673 4.857800 5.125712 20 C 5.130553 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874385 3.235875 2.400579 3.214484 22 C 1.743768 5.046625 4.660759 2.909081 3.875541 23 C 1.714927 6.075679 7.056622 4.514657 5.441669 24 C 2.543135 6.206919 6.646977 4.946502 5.920775 25 C 3.989144 7.223015 7.692595 6.401177 7.377799 26 C 4.705533 8.066477 9.026014 7.372918 8.336042 27 C 6.079395 9.152304 10.065489 8.703590 9.673169 28 C 6.767377 9.478829 9.953969 9.170876 10.148371 29 C 6.299370 8.779612 8.768665 8.418922 9.386890 30 C 4.984022 7.642140 7.559863 7.035239 8.002686 31 C 8.196883 10.735162 11.208321 10.596933 11.574289 32 H 7.352852 6.856096 5.488251 4.584325 3.633547 33 H 7.406260 7.251619 2.738699 4.923623 4.573790 34 H 3.017626 2.587184 4.483210 2.439543 2.839298 35 H 6.323630 2.660105 4.490082 6.026422 6.367084 36 H 3.733661 5.620049 3.025166 3.327069 4.060254 37 H 2.444614 6.691391 8.094057 5.282510 6.154463 38 H 4.431329 8.048647 9.365101 7.234495 8.165487 39 H 6.775211 9.892740 11.078170 9.497961 10.455023 40 H 7.123122 9.273870 8.908940 9.031077 9.981137 41 H 4.918675 7.252432 6.638682 6.581634 7.521699 42 H 5.266861 6.498083 2.223531 3.351841 3.512731 43 H 4.665754 6.966128 3.798176 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630512 6.149524 0.000000 10 N 15.697916 14.237323 13.665225 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200332 14.602176 13 C 3.608930 2.433198 1.453661 4.892779 12.324729 14 C 4.483031 2.890093 2.442431 3.774831 11.368317 15 C 4.963402 3.794773 3.314529 3.603529 10.970606 16 C 5.585590 4.287877 4.230783 4.023336 11.126579 17 C 6.164495 5.232355 5.153834 4.838802 11.390235 18 C 6.426794 5.895003 5.519403 5.128009 11.275553 19 C 5.684574 5.397177 4.753099 5.074047 11.463526 20 C 4.800756 4.314418 3.553018 4.521184 11.461326 21 C 5.792188 4.352712 3.768341 2.409350 9.945695 22 C 7.090188 5.402076 5.044536 1.299122 8.870241 23 C 9.187170 7.247653 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251795 1.377661 6.860226 25 C 10.640517 8.983637 8.579288 2.458656 5.385783 26 C 11.816794 10.045157 9.752333 3.743103 4.826376 27 C 13.051637 11.345192 10.984162 4.878498 3.505835 28 C 13.232065 11.694488 11.183006 5.072195 2.591197 29 C 12.201649 10.805743 10.184607 4.220038 3.506213 30 C 10.874597 9.433756 8.845840 2.835891 4.827376 31 C 14.591000 13.099045 12.550928 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588576 16.195387 33 H 2.149284 3.226969 2.128905 7.345168 14.520340 34 H 5.902528 4.280465 4.497733 4.099259 11.199889 35 H 7.457940 6.976289 6.602816 5.589682 11.059058 36 H 6.045343 4.895752 4.043623 2.567284 9.705372 37 H 10.040528 8.017695 8.055523 3.346330 7.734263 38 H 11.856883 9.961042 9.810069 4.102910 5.626888 39 H 13.959576 12.182854 11.891055 5.843220 3.488421 40 H 12.520682 11.278818 10.552388 4.848626 3.489105 41 H 10.099782 8.806458 8.111239 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954519 12.124157 43 H 4.151366 2.778094 2.083262 5.080787 12.382876 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611873 1.516224 0.000000 15 C 4.719051 4.143501 2.696360 1.568593 0.000000 16 C 5.114039 5.056304 3.897942 2.589579 1.478079 17 C 5.829829 5.736923 4.983533 3.819727 2.449178 18 C 6.391360 5.868036 5.300523 4.368464 2.816441 19 C 5.870416 4.958939 4.503416 3.885667 2.438437 20 C 4.940308 3.920610 3.176359 2.672753 1.468488 21 C 5.499518 4.799413 2.594232 1.467143 1.580615 22 C 6.622650 6.176566 3.871228 2.616972 2.687316 23 C 8.503031 8.397544 6.064571 4.789231 4.902416 24 C 8.808485 8.382395 6.025025 4.833169 4.740229 25 C 10.210788 9.654781 7.302059 6.185061 5.971839 26 C 11.291933 10.882156 8.500269 7.339173 7.180170 27 C 12.584527 12.072430 9.698312 8.585113 8.353670 28 C 12.902372 12.175174 9.860217 8.844153 8.506471 29 C 11.976984 11.099687 8.855938 7.920911 7.521870 30 C 10.613105 9.796632 7.529131 6.552904 6.196903 31 C 14.298761 13.510451 11.216736 10.236582 9.861763 32 H 1.080594 3.137306 4.464565 4.891813 5.498684 33 H 3.151066 1.079891 2.879851 4.054638 4.431275 34 H 5.195160 5.484132 4.174893 2.766664 2.218302 35 H 7.446409 6.914759 6.345707 5.379090 3.814332 36 H 5.972231 4.901547 2.750712 2.174616 2.208851 37 H 9.268468 9.315107 7.001846 5.728341 5.882284 38 H 11.217459 11.003560 8.619529 7.404038 7.348686 39 H 13.432248 13.013721 10.622406 9.482050 9.285696 40 H 12.407169 11.373001 9.224510 8.393385 7.923633 41 H 9.941883 8.980699 6.798075 5.919339 5.502415 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893030 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638890 3.743637 4.085122 3.663987 2.647630 22 C 3.118182 4.180228 4.713444 4.635753 3.879626 23 C 4.785085 5.671950 6.422375 6.699594 6.157466 24 C 4.860949 5.630463 6.082325 6.238024 5.773437 25 C 6.105702 6.701373 6.967870 7.142092 6.826900 26 C 7.152677 7.720090 8.096516 8.395809 8.116392 27 C 8.357554 8.823672 9.067638 9.361377 9.172597 28 C 8.656057 9.037497 9.059660 9.245370 9.128740 29 C 7.821185 8.191540 8.072348 8.128896 8.010030 30 C 6.520084 6.991599 6.968884 7.001918 6.781260 31 C 10.015382 10.325074 10.263922 10.451403 10.404177 32 H 5.661053 6.307459 6.994121 6.625283 5.796121 33 H 5.513210 6.101521 5.983747 4.897234 3.913719 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477678 4.397856 4.405507 3.727514 2.718332 37 H 5.621229 6.458006 7.295514 7.673833 7.171087 38 H 7.187406 7.815172 8.373007 8.753638 8.424286 39 H 9.204254 9.662377 9.977026 10.338293 10.159100 40 H 8.325588 8.617990 8.322224 8.283432 8.230907 41 H 5.995374 6.456533 6.290994 6.174156 5.936718 42 H 4.305100 5.236831 5.259046 4.253082 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330667 7.342087 9.051066 9.478478 10.911173 33 H 5.010084 6.458028 8.786667 8.608781 9.785544 34 H 2.951541 3.071596 4.320587 4.694534 6.028770 35 H 4.933428 5.378244 6.852929 6.430137 7.136679 36 H 1.084755 2.125743 4.475431 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148382 6.474873 6.207079 7.351754 43 H 3.058583 4.074480 6.036185 6.089160 7.363577 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247113 13.642949 12.775550 11.401220 33 H 11.073790 12.194131 12.174542 11.022716 9.774954 34 H 6.933377 8.210262 8.679267 7.984100 6.664251 35 H 8.200464 9.058886 8.984052 8.029141 7.051656 36 H 6.271362 7.330512 7.305561 6.206348 4.917109 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632431 9.740923 9.748227 8.641305 7.375110 43 H 8.490034 9.696179 9.919932 8.982822 7.668614 31 32 33 34 35 31 C 0.000000 32 H 15.053519 0.000000 33 H 13.461309 4.166536 0.000000 34 H 10.069421 5.609526 6.086307 0.000000 35 H 10.102632 8.014940 6.976112 4.187844 0.000000 36 H 8.619647 6.899848 4.881130 3.960580 5.188705 37 H 6.628214 9.737431 9.759314 5.031186 7.670940 38 H 4.579060 11.772572 11.295524 6.808497 8.527356 39 H 2.673689 14.051943 13.176457 8.977360 9.943040 40 H 2.673786 13.254267 11.195613 8.607740 8.223685 41 H 4.593419 10.782255 8.884611 6.286183 6.423809 42 H 11.050840 5.198768 2.576540 4.790044 6.250702 43 H 11.275546 4.796831 3.545794 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334084 4.693354 2.450718 0.000000 40 H 6.514909 6.336638 4.950988 4.298106 0.000000 41 H 4.098357 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882809 10.717906 8.887762 43 H 3.195255 6.906437 8.553804 10.580874 9.396936 41 42 43 41 H 0.000000 42 H 6.536493 0.000000 43 H 7.011962 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203072 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4821373870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000028 -0.000016 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2674 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1884 13. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000145 -0.000000545 2 9 0.000000586 0.000001864 -0.000000526 3 9 0.000001277 -0.000000081 0.000000748 4 8 -0.000000430 0.000000027 -0.000000171 5 1 -0.000000353 0.000000112 -0.000000220 6 7 0.000000903 -0.000000137 0.000000566 7 7 0.000000091 -0.000000175 -0.000000005 8 7 0.000000454 -0.000000270 0.000000402 9 7 -0.000000177 -0.000000291 -0.000000076 10 7 -0.000000579 -0.000000709 -0.000000137 11 6 0.000000427 0.000000092 0.000000093 12 6 0.000000858 -0.000000321 0.000000534 13 6 0.000000166 -0.000000629 0.000000425 14 6 0.000000071 -0.000000181 0.000000115 15 6 0.000000381 0.000000337 0.000000164 16 6 0.000000352 0.000000897 -0.000000166 17 6 0.000000818 0.000001384 -0.000000197 18 6 0.000001289 0.000001224 0.000000073 19 6 0.000001504 0.000000732 0.000000395 20 6 0.000001184 0.000000390 0.000000436 21 6 0.000000150 -0.000000264 0.000000183 22 6 -0.000000380 -0.000000113 -0.000000132 23 6 -0.000001204 0.000000031 -0.000000618 24 6 -0.000000713 -0.000000150 -0.000000286 25 6 -0.000000744 -0.000000231 -0.000000266 26 6 -0.000001224 -0.000000149 -0.000000481 27 6 -0.000001103 -0.000000095 -0.000000423 28 6 -0.000000700 -0.000000447 -0.000000068 29 6 -0.000000309 -0.000000631 0.000000227 30 6 -0.000000273 -0.000000418 0.000000071 31 6 -0.000000686 -0.000000556 -0.000000239 32 1 0.000000265 0.000000362 -0.000000027 33 1 0.000001218 -0.000000601 0.000000862 34 1 -0.000000088 0.000000941 -0.000000440 35 1 0.000001487 0.000001590 0.000000083 36 1 0.000000371 -0.000000547 0.000000385 37 1 -0.000001560 0.000000125 -0.000000815 38 1 -0.000001556 -0.000000032 -0.000000779 39 1 -0.000001490 -0.000000193 -0.000000690 40 1 0.000000139 -0.000000713 0.000000334 41 1 0.000000091 -0.000000503 0.000000231 42 1 0.000000605 -0.000000809 0.000000634 43 1 -0.000000097 -0.000001007 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000088 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.32D-11 DEPred=-1.53D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.06319824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.19728 0.61563 0.18709 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 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3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08268 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00001 -0.00000 -0.00001 -0.08938 D76 3.02499 -0.00000 -0.00001 0.00000 -0.00001 3.02497 D77 1.25002 -0.00000 -0.00001 -0.00000 -0.00001 1.25001 D78 -1.91881 -0.00000 -0.00001 0.00000 -0.00001 -1.91882 D79 -2.68619 -0.00000 -0.00001 -0.00000 -0.00001 -2.68620 D80 0.42816 -0.00000 -0.00001 0.00000 -0.00001 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00001 0.00000 0.00001 3.13885 D86 -0.00276 0.00000 0.00001 -0.00000 0.00001 -0.00275 D87 -0.00359 0.00000 0.00001 0.00000 0.00001 -0.00359 D88 3.13799 -0.00000 0.00000 -0.00000 0.00000 3.13799 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.603044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736389 5.274831 7.320913 2 9 0 -1.123059 7.876805 3.772124 3 9 0 3.835512 9.718891 3.966032 4 8 0 3.139509 5.676843 4.877743 5 1 0 3.375747 5.429608 3.957689 6 7 0 5.315253 7.409271 0.968788 7 7 0 4.492606 6.003542 2.517636 8 7 0 4.995972 7.113672 3.109382 9 7 0 2.017746 7.547259 8.472104 10 7 0 -0.450963 9.375549 15.436305 11 6 0 4.704414 6.230976 1.235746 12 6 0 5.476664 7.937741 2.169077 13 6 0 4.934625 7.259117 4.554447 14 6 0 3.531354 6.986394 5.059808 15 6 0 2.381322 8.044126 4.921555 16 6 0 1.045419 7.519572 4.568112 17 6 0 0.091973 8.346697 4.105586 18 6 0 0.284467 9.777075 4.191878 19 6 0 1.559832 10.217624 4.181936 20 6 0 2.590000 9.395361 4.385761 21 6 0 3.041203 7.614136 6.291960 22 6 0 2.292254 6.927066 7.364077 23 6 0 1.092790 5.481146 8.897044 24 6 0 1.334494 6.743299 9.357974 25 6 0 0.942932 7.293600 10.668789 26 6 0 0.244982 6.523183 11.605696 27 6 0 -0.115636 7.053177 12.831497 28 6 0 0.219785 8.374864 13.142176 29 6 0 0.916680 9.154823 12.215379 30 6 0 1.272162 8.614034 10.991702 31 6 0 -0.151429 8.928559 14.411422 32 1 0 4.408208 5.522841 0.475161 33 1 0 5.924562 8.892981 2.399441 34 1 0 0.838228 6.466238 4.697961 35 1 0 -0.579177 10.397476 4.425247 36 1 0 3.648582 8.419265 6.691399 37 1 0 0.584095 4.666017 9.389174 38 1 0 -0.022973 5.497314 11.381926 39 1 0 -0.656118 6.448239 13.550080 40 1 0 1.176468 10.179094 12.456433 41 1 0 1.811932 9.211818 10.268419 42 1 0 5.280241 8.255152 4.811200 43 1 0 5.595955 6.520723 5.014221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247916 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313861 0.981547 0.000000 6 N 7.596946 7.037694 4.062936 4.797406 4.076062 7 N 5.585627 6.051326 4.041465 2.740021 1.910635 8 N 5.634111 6.201946 2.977865 2.939054 2.486127 9 N 2.562875 5.662426 5.322119 4.204312 5.168032 10 N 9.352004 11.779264 12.249854 11.749687 12.726853 11 C 6.837591 6.565166 4.513868 4.002517 3.133133 12 C 6.900881 6.791893 3.015779 4.232118 3.728769 13 C 4.671128 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958652 16 C 3.618593 2.337415 3.603349 2.806552 3.189200 17 C 4.741181 1.344730 3.989546 4.124539 4.394821 18 C 5.671784 2.401738 3.558695 5.043171 5.339599 19 C 5.857948 3.584032 2.339673 4.857800 5.125713 20 C 5.130549 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046632 4.660756 2.909081 3.875541 23 C 1.714927 6.075687 7.056620 4.514657 5.441670 24 C 2.543135 6.206942 6.646975 4.946501 5.920775 25 C 3.989144 7.223049 7.692594 6.401177 7.377799 26 C 4.705533 8.066516 9.026014 7.372918 8.336042 27 C 6.079395 9.152350 10.065489 8.703589 9.673169 28 C 6.767377 9.478880 9.953970 9.170875 10.148371 29 C 6.299370 8.779660 8.768665 8.418920 9.386889 30 C 4.984022 7.642180 7.559862 7.035238 8.002686 31 C 8.196883 10.735218 11.208323 10.596931 11.574289 32 H 7.352853 6.856093 5.488259 4.584326 3.633548 33 H 7.406260 7.251609 2.738698 4.923622 4.573789 34 H 3.017619 2.587183 4.483211 2.439541 2.839297 35 H 6.323624 2.660105 4.490082 6.026422 6.367083 36 H 3.733662 5.620052 3.025161 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282510 6.154464 38 H 4.431329 8.048681 9.365101 7.234495 8.165487 39 H 6.775211 9.892788 11.078171 9.497960 10.455023 40 H 7.123122 9.273919 8.908940 9.031076 9.981137 41 H 4.918675 7.252467 6.638681 6.581633 7.521698 42 H 5.266864 6.498082 2.223530 3.351841 3.512731 43 H 4.665760 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665219 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453661 4.892775 12.324718 14 C 4.483031 2.890094 2.442431 3.774830 11.368315 15 C 4.963402 3.794777 3.314530 3.603535 10.970619 16 C 5.585587 4.287879 4.230782 4.023349 11.126608 17 C 6.164489 5.232355 5.153831 4.838820 11.390281 18 C 6.426789 5.895004 5.519401 5.128028 11.275602 19 C 5.684572 5.397180 4.753099 5.074060 11.463560 20 C 4.800756 4.314422 3.553019 4.521190 11.461342 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345191 10.984158 4.878498 3.505835 28 C 13.232065 11.694487 11.183001 5.072195 2.591197 29 C 12.201648 10.805742 10.184602 4.220038 3.506213 30 C 10.874596 9.433755 8.845836 2.835891 4.827376 31 C 14.590999 13.099043 12.550922 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195392 33 H 2.149284 3.226969 2.128905 7.345164 14.520331 34 H 5.902525 4.280466 4.497732 4.099272 11.199917 35 H 7.457934 6.976290 6.602814 5.589705 11.059122 36 H 6.045342 4.895753 4.043622 2.567281 9.705365 37 H 10.040528 8.017697 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891051 5.843220 3.488421 40 H 12.520681 11.278816 10.552383 4.848626 3.489105 41 H 10.099781 8.806457 8.111235 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124143 43 H 4.151366 2.778092 2.083262 5.080779 12.382854 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056300 3.897941 2.589579 1.478079 17 C 5.829827 5.736917 4.983531 3.819726 2.449178 18 C 6.391359 5.868031 5.300522 4.368464 2.816441 19 C 5.870417 4.958936 4.503416 3.885667 2.438437 20 C 4.940311 3.920609 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382393 6.025021 4.833169 4.740233 25 C 10.210790 9.654778 7.302053 6.185060 5.971847 26 C 11.291935 10.882153 8.500262 7.339172 7.180178 27 C 12.584528 12.072426 9.698304 8.585112 8.353680 28 C 12.902373 12.175170 9.860207 8.844151 8.506482 29 C 11.976985 11.099682 8.855928 7.920909 7.521881 30 C 10.613106 9.796628 7.529122 6.552902 6.196912 31 C 14.298762 13.510446 11.216725 10.236580 9.861776 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484128 4.174892 2.766663 2.218302 35 H 7.446407 6.914753 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003558 8.619524 7.404038 7.348693 39 H 13.432250 13.013718 10.622397 9.482048 9.285706 40 H 12.407170 11.372996 9.224499 8.393383 7.923644 41 H 9.941884 8.980694 6.798068 5.919337 5.502423 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663989 2.647630 22 C 3.118186 4.180234 4.713449 4.635757 3.879626 23 C 4.785089 5.671956 6.422380 6.699597 6.157466 24 C 4.860961 5.630481 6.082343 6.238035 5.773442 25 C 6.105720 6.701401 6.967897 7.142111 6.826908 26 C 7.152697 7.720120 8.096546 8.395829 8.116402 27 C 8.357578 8.823708 9.067674 9.361401 9.172609 28 C 8.656082 9.037537 9.059702 9.245398 9.128753 29 C 7.821209 8.191578 8.072389 8.128924 8.010043 30 C 6.520105 6.991632 6.968918 7.001941 6.781271 31 C 10.015410 10.325117 10.263969 10.451434 10.404192 32 H 5.661054 6.307459 6.994121 6.625286 5.796126 33 H 5.513205 6.101513 5.983739 4.897228 3.913714 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718331 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187423 7.815198 8.373032 8.753654 8.424294 39 H 9.204277 9.662414 9.977063 10.338318 10.159112 40 H 8.325613 8.618030 8.322268 8.283462 8.230921 41 H 5.995393 6.456562 6.291026 6.174178 5.936728 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911176 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951542 3.071601 4.320591 4.694546 6.028787 35 H 4.933432 5.378251 6.852937 6.430159 7.136714 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207075 7.351747 43 H 3.058583 4.074479 6.036184 6.089153 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775554 11.401223 33 H 11.073785 12.194125 12.174534 11.022709 9.774948 34 H 6.933396 8.210284 8.679291 7.984123 6.664271 35 H 8.200502 9.058932 8.984105 8.029193 7.051699 36 H 6.271358 7.330507 7.305555 6.206343 4.917104 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740914 9.748216 8.641294 7.375100 43 H 8.490021 9.696163 9.919914 8.982805 7.668599 31 32 33 34 35 31 C 0.000000 32 H 15.053523 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069447 5.609527 6.086302 0.000000 35 H 10.102691 8.014939 6.976104 4.187844 0.000000 36 H 8.619641 6.899849 4.881127 3.960581 5.188710 37 H 6.628214 9.737434 9.759313 5.031189 7.670945 38 H 4.579060 11.772576 11.295520 6.808515 8.527388 39 H 2.673688 14.051948 13.176451 8.977383 9.943087 40 H 2.673786 13.254271 11.195605 8.607763 8.223742 41 H 4.593419 10.782258 8.884605 6.286200 6.423850 42 H 11.050827 5.198768 2.576540 4.790044 6.250704 43 H 11.275526 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098352 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882803 10.717897 8.887750 43 H 3.195255 6.906438 8.553793 10.580857 9.396917 41 42 43 41 H 0.000000 42 H 6.536484 0.000000 43 H 7.011948 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203063 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4815406413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000020 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3119 2930. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000057 -0.000000512 2 9 0.000000655 0.000001919 -0.000000460 3 9 0.000001212 -0.000000125 0.000000727 4 8 -0.000000415 0.000000000 -0.000000227 5 1 -0.000000374 0.000000106 -0.000000208 6 7 0.000000900 -0.000000056 0.000000411 7 7 0.000000119 0.000000012 0.000000100 8 7 0.000000412 -0.000000409 0.000000314 9 7 -0.000000299 -0.000000244 -0.000000010 10 7 -0.000000686 -0.000000617 -0.000000058 11 6 0.000000359 0.000000060 0.000000178 12 6 0.000000884 -0.000000408 0.000000707 13 6 0.000000262 -0.000000630 0.000000332 14 6 0.000000063 -0.000000188 0.000000090 15 6 0.000000543 0.000000399 0.000000101 16 6 0.000000356 0.000000886 -0.000000191 17 6 0.000000665 0.000001329 -0.000000223 18 6 0.000001331 0.000001290 0.000000128 19 6 0.000001550 0.000000702 0.000000441 20 6 0.000001161 0.000000382 0.000000350 21 6 0.000000123 -0.000000228 0.000000164 22 6 -0.000000340 -0.000000136 -0.000000091 23 6 -0.000001151 0.000000046 -0.000000579 24 6 -0.000000710 -0.000000154 -0.000000312 25 6 -0.000000717 -0.000000255 -0.000000258 26 6 -0.000001180 -0.000000157 -0.000000517 27 6 -0.000001169 -0.000000254 -0.000000471 28 6 -0.000000699 -0.000000445 -0.000000159 29 6 -0.000000242 -0.000000544 0.000000106 30 6 -0.000000252 -0.000000448 0.000000057 31 6 -0.000000671 -0.000000568 -0.000000137 32 1 0.000000222 0.000000370 -0.000000053 33 1 0.000001243 -0.000000596 0.000000851 34 1 -0.000000094 0.000000927 -0.000000433 35 1 0.000001483 0.000001575 0.000000111 36 1 0.000000359 -0.000000545 0.000000403 37 1 -0.000001547 0.000000144 -0.000000830 38 1 -0.000001546 -0.000000006 -0.000000759 39 1 -0.000001524 -0.000000181 -0.000000680 40 1 0.000000124 -0.000000692 0.000000345 41 1 0.000000098 -0.000000518 0.000000261 42 1 0.000000598 -0.000000821 0.000000637 43 1 -0.000000124 -0.000000979 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000016 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.91D-11 DEPred=-2.60D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.86571308D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418919D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 -0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 0.00000 -0.00000 -0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 -0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 0.00000 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-2.56360 D41 2.44999 -0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 -0.00000 -0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80304 0.00000 0.00000 -0.00000 -0.00000 -0.80304 D53 0.02729 -0.00000 0.00000 0.00000 0.00000 0.02729 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 0.00000 0.00000 -0.08938 D76 3.02497 0.00000 0.00000 0.00000 0.00000 3.02498 D77 1.25001 0.00000 0.00000 0.00000 0.00000 1.25001 D78 -1.91882 0.00000 0.00000 0.00000 0.00000 -1.91882 D79 -2.68620 0.00000 0.00000 0.00000 0.00000 -2.68620 D80 0.42815 0.00000 0.00000 0.00000 0.00000 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 0.00000 -0.00003 -0.00003 3.13882 D86 -0.00275 -0.00000 0.00000 -0.00003 -0.00003 -0.00278 D87 -0.00359 -0.00000 0.00000 -0.00003 -0.00003 -0.00362 D88 3.13799 0.00000 0.00000 -0.00003 -0.00003 3.13796 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000017 0.000004 NO Predicted change in Energy=-9.271876D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736406 5.274827 7.320919 2 9 0 -1.123061 7.876793 3.772133 3 9 0 3.835505 9.718892 3.966028 4 8 0 3.139516 5.676843 4.877745 5 1 0 3.375753 5.429608 3.957690 6 7 0 5.315245 7.409275 0.968784 7 7 0 4.492607 6.003544 2.517635 8 7 0 4.995971 7.113676 3.109379 9 7 0 2.017749 7.547259 8.472105 10 7 0 -0.450973 9.375553 15.436299 11 6 0 4.704411 6.230978 1.235744 12 6 0 5.476657 7.937746 2.169072 13 6 0 4.934626 7.259122 4.554444 14 6 0 3.531357 6.986395 5.059808 15 6 0 2.381322 8.044124 4.921556 16 6 0 1.045420 7.519567 4.568116 17 6 0 0.091970 8.346689 4.105592 18 6 0 0.284460 9.777067 4.191884 19 6 0 1.559824 10.217619 4.181938 20 6 0 2.589995 9.395359 4.385761 21 6 0 3.041206 7.614137 6.291961 22 6 0 2.292261 6.927065 7.364079 23 6 0 1.092805 5.481142 8.897049 24 6 0 1.334500 6.743299 9.357976 25 6 0 0.942935 7.293600 10.668789 26 6 0 0.244956 6.523193 11.605683 27 6 0 -0.115665 7.053189 12.831483 28 6 0 0.219781 8.374866 13.142173 29 6 0 0.916703 9.154815 12.215389 30 6 0 1.272189 8.614025 10.991713 31 6 0 -0.151437 8.928562 14.411417 32 1 0 4.408204 5.522842 0.475161 33 1 0 5.924553 8.892988 2.399434 34 1 0 0.838232 6.466232 4.697966 35 1 0 -0.579185 10.397466 4.425255 36 1 0 3.648583 8.419269 6.691398 37 1 0 0.584117 4.666011 9.389182 38 1 0 -0.023021 5.497332 11.381903 39 1 0 -0.656169 6.448258 13.550055 40 1 0 1.176510 10.179079 12.456451 41 1 0 1.811980 9.211802 10.268439 42 1 0 5.280240 8.255158 4.811195 43 1 0 5.595959 6.520730 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247920 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845950 4.922572 4.201641 0.000000 5 H 3.744693 5.124693 4.313861 0.981547 0.000000 6 N 7.596945 7.037693 4.062934 4.797405 4.076061 7 N 5.585626 6.051327 4.041465 2.740020 1.910635 8 N 5.634110 6.201947 2.977865 2.939053 2.486126 9 N 2.562875 5.662421 5.322119 4.204312 5.168032 10 N 9.352004 11.779252 12.249853 11.749687 12.726853 11 C 6.837590 6.565166 4.513867 4.002516 3.133132 12 C 6.900880 6.791892 3.015777 4.232118 3.728768 13 C 4.671126 6.139145 2.757675 2.414654 2.476555 14 C 3.356179 4.910655 2.958952 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958653 16 C 3.618597 2.337415 3.603349 2.806553 3.189201 17 C 4.741184 1.344730 3.989546 4.124540 4.394823 18 C 5.671787 2.401738 3.558695 5.043172 5.339600 19 C 5.857950 3.584032 2.339673 4.857800 5.125713 20 C 5.130551 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874386 3.235872 2.400579 3.214484 22 C 1.743768 5.046631 4.660757 2.909081 3.875541 23 C 1.714927 6.075687 7.056620 4.514657 5.441670 24 C 2.543135 6.206936 6.646975 4.946501 5.920775 25 C 3.989144 7.223041 7.692594 6.401177 7.377799 26 C 4.705533 8.066487 9.026010 7.372919 8.336043 27 C 6.079395 9.152322 10.065486 8.703590 9.673169 28 C 6.767377 9.478869 9.953969 9.170875 10.148371 29 C 6.299369 8.779667 8.768668 8.418920 9.386889 30 C 4.984022 7.642191 7.559866 7.035237 8.002686 31 C 8.196883 10.735206 11.208322 10.596931 11.574289 32 H 7.352851 6.856093 5.488258 4.584325 3.633546 33 H 7.406259 7.251608 2.738696 4.923621 4.573789 34 H 3.017623 2.587183 4.483211 2.439542 2.839298 35 H 6.323627 2.660105 4.490082 6.026422 6.367084 36 H 3.733662 5.620051 3.025162 3.327069 4.060254 37 H 2.444614 6.691400 8.094055 5.282510 6.154463 38 H 4.431330 8.048635 9.365095 7.234496 8.165488 39 H 6.775212 9.892749 11.078166 9.497961 10.455023 40 H 7.123122 9.273939 8.908946 9.031075 9.981136 41 H 4.918674 7.252497 6.638688 6.581631 7.521697 42 H 5.266863 6.498083 2.223530 3.351841 3.512730 43 H 4.665758 6.966126 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149523 0.000000 10 N 15.697914 14.237322 13.665221 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602171 13 C 3.608930 2.433198 1.453661 4.892776 12.324720 14 C 4.483030 2.890094 2.442430 3.774831 11.368316 15 C 4.963400 3.794777 3.314530 3.603534 10.970616 16 C 5.585585 4.287879 4.230782 4.023346 11.126602 17 C 6.164488 5.232355 5.153832 4.838816 11.390271 18 C 6.426788 5.895005 5.519402 5.128023 11.275592 19 C 5.684570 5.397180 4.753099 5.074056 11.463552 20 C 4.800755 4.314422 3.553019 4.521189 11.461339 21 C 5.792187 4.352713 3.768341 2.409350 9.945694 22 C 7.090187 5.402077 5.044536 1.299122 8.870241 23 C 9.187169 7.247653 7.169170 2.303245 7.766047 24 C 9.309586 7.570412 7.251793 1.377661 6.860226 25 C 10.640515 8.983637 8.579286 2.458656 5.385783 26 C 11.816792 10.045157 9.752333 3.743103 4.826375 27 C 13.051636 11.345192 10.984161 4.878498 3.505834 28 C 13.232064 11.694487 11.183003 5.072195 2.591197 29 C 12.201648 10.805741 10.184601 4.220037 3.506213 30 C 10.874596 9.433754 8.845835 2.835891 4.827376 31 C 14.590998 13.099043 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195390 33 H 2.149283 3.226969 2.128905 7.345164 14.520333 34 H 5.902523 4.280465 4.497732 4.099269 11.199911 35 H 7.457933 6.976291 6.602815 5.589699 11.059107 36 H 6.045342 4.895754 4.043623 2.567282 9.705367 37 H 10.040526 8.017696 8.055523 3.346330 7.734263 38 H 11.856882 9.961044 9.810072 4.102910 5.626888 39 H 13.959575 12.182855 11.891055 5.843220 3.488420 40 H 12.520680 11.278815 10.552380 4.848626 3.489105 41 H 10.099780 8.806455 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124147 43 H 4.151367 2.778092 2.083262 5.080781 12.382859 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611871 1.516224 0.000000 15 C 4.719052 4.143499 2.696361 1.568593 0.000000 16 C 5.114038 5.056299 3.897942 2.589579 1.478079 17 C 5.829826 5.736916 4.983532 3.819727 2.449178 18 C 6.391359 5.868030 5.300523 4.368464 2.816441 19 C 5.870417 4.958935 4.503416 3.885667 2.438437 20 C 4.940310 3.920608 3.176360 2.672753 1.468488 21 C 5.499518 4.799412 2.594232 1.467143 1.580615 22 C 6.622650 6.176565 3.871228 2.616972 2.687317 23 C 8.503031 8.397543 6.064570 4.789232 4.902417 24 C 8.808485 8.382393 6.025022 4.833169 4.740232 25 C 10.210788 9.654779 7.302054 6.185060 5.971845 26 C 11.291933 10.882154 8.500268 7.339173 7.180170 27 C 12.584527 12.072428 9.698310 8.585113 8.353672 28 C 12.902372 12.175170 9.860210 8.844151 8.506479 29 C 11.976984 11.099681 8.855926 7.920909 7.521884 30 C 10.613105 9.796627 7.529120 6.552902 6.196916 31 C 14.298761 13.510447 11.216728 10.236581 9.861773 32 H 1.080594 3.137306 4.464565 4.891813 5.498686 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484127 4.174892 2.766664 2.218302 35 H 7.446407 6.914753 6.345708 5.379091 3.814333 36 H 5.972231 4.901546 2.750713 2.174616 2.208851 37 H 9.268468 9.315105 7.001846 5.728341 5.882285 38 H 11.217459 11.003560 8.619534 7.404040 7.348680 39 H 13.432248 13.013720 10.622406 9.482050 9.285695 40 H 12.407169 11.372995 9.224495 8.393382 7.923651 41 H 9.941884 8.980692 6.798060 5.919336 5.502434 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647630 22 C 3.118185 4.180233 4.713448 4.635756 3.879626 23 C 4.785089 5.671956 6.422380 6.699596 6.157466 24 C 4.860958 5.630477 6.082338 6.238032 5.773440 25 C 6.105716 6.701394 6.967890 7.142106 6.826906 26 C 7.152681 7.720097 8.096522 8.395811 8.116392 27 C 8.357563 8.823685 9.067651 9.361384 9.172600 28 C 8.656077 9.037528 9.059692 9.245391 9.128750 29 C 7.821214 8.191585 8.072396 8.128929 8.010047 30 C 6.520112 6.991641 6.968928 7.001949 6.781276 31 C 10.015404 10.325108 10.263958 10.451427 10.404189 32 H 5.661052 6.307457 6.994120 6.625285 5.796125 33 H 5.513204 6.101512 5.983738 4.897227 3.913713 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718331 37 H 5.621233 6.458012 7.295519 7.673836 7.171088 38 H 7.187398 7.815162 8.372995 8.753628 8.424279 39 H 9.204256 9.662382 9.977030 10.338294 10.159099 40 H 8.325624 8.618047 8.322286 8.283476 8.230930 41 H 5.995411 6.456589 6.291055 6.174200 5.936742 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680181 5.869721 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342088 9.051067 9.478479 10.911175 33 H 5.010081 6.458026 8.786665 8.608778 9.785540 34 H 2.951543 3.071601 4.320591 4.694544 6.028783 35 H 4.933431 5.378250 6.852936 6.430153 7.136704 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207076 7.351749 43 H 3.058583 4.074479 6.036184 6.089155 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247115 13.642952 12.775554 11.401223 33 H 11.073787 12.194127 12.174536 11.022708 9.774946 34 H 6.933381 8.210270 8.679286 7.984128 6.664278 35 H 8.200472 9.058903 8.984093 8.029200 7.051711 36 H 6.271361 7.330510 7.305556 6.206341 4.917102 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632430 9.740921 9.748219 8.641292 7.375098 43 H 8.490033 9.696174 9.919918 8.982801 7.668594 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461302 4.166536 0.000000 34 H 10.069442 5.609525 6.086301 0.000000 35 H 10.102678 8.014939 6.976103 4.187844 0.000000 36 H 8.619642 6.899849 4.881128 3.960581 5.188708 37 H 6.628214 9.737432 9.759312 5.031191 7.670947 38 H 4.579060 11.772571 11.295524 6.808490 8.527343 39 H 2.673688 14.051944 13.176455 8.977363 9.943046 40 H 2.673785 13.254271 11.195604 8.607774 8.223763 41 H 4.593419 10.782259 8.884602 6.286216 6.423883 42 H 11.050830 5.198768 2.576540 4.790044 6.250704 43 H 11.275530 4.796830 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334084 4.693354 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476196 8.882814 10.717906 8.887745 43 H 3.195255 6.906436 8.553812 10.580873 9.396908 41 42 43 41 H 0.000000 42 H 6.536476 0.000000 43 H 7.011934 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816645481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000026 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000953 0.000000167 -0.000000522 2 9 0.000000480 0.000001858 -0.000000526 3 9 0.000001351 -0.000000075 0.000000671 4 8 -0.000000419 0.000000005 -0.000000192 5 1 -0.000000381 0.000000135 -0.000000203 6 7 0.000000874 -0.000000132 0.000000656 7 7 -0.000000036 -0.000000287 -0.000000045 8 7 0.000000479 -0.000000208 0.000000412 9 7 -0.000000177 -0.000000280 -0.000000134 10 7 -0.000000638 -0.000000650 -0.000000130 11 6 0.000000445 0.000000185 0.000000059 12 6 0.000000951 -0.000000325 0.000000362 13 6 0.000000223 -0.000000640 0.000000539 14 6 -0.000000029 -0.000000150 0.000000141 15 6 0.000000360 0.000000250 0.000000061 16 6 0.000000416 0.000000918 -0.000000154 17 6 0.000000956 0.000001318 -0.000000111 18 6 0.000001228 0.000001245 0.000000122 19 6 0.000001471 0.000000917 0.000000356 20 6 0.000001165 0.000000196 0.000000512 21 6 0.000000127 -0.000000289 0.000000200 22 6 -0.000000352 -0.000000090 -0.000000170 23 6 -0.000001198 -0.000000000 -0.000000623 24 6 -0.000000736 -0.000000134 -0.000000228 25 6 -0.000000739 -0.000000236 -0.000000237 26 6 -0.000001151 -0.000000177 -0.000000523 27 6 -0.000001157 -0.000000329 -0.000000465 28 6 -0.000000669 -0.000000483 -0.000000246 29 6 -0.000000226 -0.000000478 0.000000041 30 6 -0.000000289 -0.000000444 0.000000029 31 6 -0.000000752 -0.000000485 0.000000083 32 1 0.000000241 0.000000379 0.000000004 33 1 0.000001221 -0.000000635 0.000000885 34 1 -0.000000073 0.000001014 -0.000000441 35 1 0.000001499 0.000001574 0.000000095 36 1 0.000000379 -0.000000568 0.000000379 37 1 -0.000001573 0.000000123 -0.000000810 38 1 -0.000001510 -0.000000029 -0.000000740 39 1 -0.000001480 -0.000000202 -0.000000652 40 1 0.000000094 -0.000000674 0.000000337 41 1 0.000000060 -0.000000494 0.000000248 42 1 0.000000605 -0.000000799 0.000000621 43 1 -0.000000088 -0.000000992 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.77343308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04602 0.95398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 0.00000 1.97120 A22 2.00468 0.00000 -0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 0.00000 2.00675 A24 2.12690 -0.00000 -0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 -0.00000 -0.00000 0.00000 -0.00000 2.10849 A26 2.03131 -0.00000 -0.00000 0.00000 -0.00000 2.03131 A27 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 0.00000 1.94737 A29 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 -0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 0.00000 2.03576 A38 2.06116 0.00000 -0.00000 0.00000 0.00000 2.06116 A39 2.17162 -0.00000 -0.00000 0.00000 -0.00000 2.17162 A40 2.12660 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0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 -0.00000 0.00000 -0.00000 -0.08938 D76 3.02498 -0.00000 -0.00000 0.00000 -0.00000 3.02498 D77 1.25001 0.00000 -0.00000 0.00000 -0.00000 1.25001 D78 -1.91882 -0.00000 -0.00000 0.00000 -0.00000 -1.91882 D79 -2.68620 0.00000 -0.00000 0.00000 -0.00000 -2.68620 D80 0.42815 0.00000 -0.00000 0.00000 -0.00000 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13882 0.00000 0.00003 -0.00000 0.00003 3.13885 D86 -0.00278 0.00000 0.00003 0.00000 0.00003 -0.00275 D87 -0.00362 0.00000 0.00003 0.00000 0.00003 -0.00359 D88 3.13796 0.00000 0.00003 0.00000 0.00003 3.13799 D89 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.688380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736396 5.274829 7.320915 2 9 0 -1.123059 7.876808 3.772131 3 9 0 3.835513 9.718890 3.966031 4 8 0 3.139510 5.676842 4.877743 5 1 0 3.375746 5.429608 3.957688 6 7 0 5.315249 7.409271 0.968786 7 7 0 4.492604 6.003542 2.517634 8 7 0 4.995971 7.113672 3.109380 9 7 0 2.017748 7.547258 8.472104 10 7 0 -0.450972 9.375552 15.436300 11 6 0 4.704410 6.230977 1.235743 12 6 0 5.476662 7.937740 2.169074 13 6 0 4.934626 7.259116 4.554445 14 6 0 3.531356 6.986393 5.059808 15 6 0 2.381324 8.044126 4.921556 16 6 0 1.045420 7.519573 4.568116 17 6 0 0.091973 8.346699 4.105592 18 6 0 0.284468 9.777076 4.191885 19 6 0 1.559834 10.217625 4.181941 20 6 0 2.590002 9.395361 4.385762 21 6 0 3.041206 7.614135 6.291961 22 6 0 2.292258 6.927064 7.364078 23 6 0 1.092796 5.481144 8.897045 24 6 0 1.334497 6.743298 9.357975 25 6 0 0.942933 7.293599 10.668788 26 6 0 0.244982 6.523182 11.605695 27 6 0 -0.115638 7.053178 12.831495 28 6 0 0.219781 8.374865 13.142173 29 6 0 0.916676 9.154824 12.215377 30 6 0 1.272162 8.614034 10.991701 31 6 0 -0.151436 8.928561 14.411418 32 1 0 4.408202 5.522842 0.475159 33 1 0 5.924561 8.892980 2.399438 34 1 0 0.838228 6.466239 4.697964 35 1 0 -0.579175 10.397478 4.425256 36 1 0 3.648586 8.419264 6.691400 37 1 0 0.584102 4.666015 9.389176 38 1 0 -0.022972 5.497313 11.381926 39 1 0 -0.656121 6.448239 13.550077 40 1 0 1.176463 10.179095 12.456430 41 1 0 1.811932 9.211818 10.268418 42 1 0 5.280243 8.255150 4.811198 43 1 0 5.595956 6.520721 5.014218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124692 4.313861 0.981547 0.000000 6 N 7.596946 7.037695 4.062934 4.797406 4.076061 7 N 5.585626 6.051327 4.041464 2.740020 1.910635 8 N 5.634111 6.201947 2.977864 2.939053 2.486127 9 N 2.562875 5.662422 5.322120 4.204312 5.168032 10 N 9.352004 11.779251 12.249853 11.749687 12.726853 11 C 6.837591 6.565168 4.513866 4.002517 3.133133 12 C 6.900881 6.791894 3.015778 4.232118 3.728768 13 C 4.671127 6.139145 2.757675 2.414654 2.476555 14 C 3.356179 4.910654 2.958952 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618595 2.337415 3.603348 2.806553 3.189200 17 C 4.741183 1.344730 3.989546 4.124540 4.394822 18 C 5.671786 2.401738 3.558695 5.043171 5.339600 19 C 5.857949 3.584032 2.339673 4.857800 5.125713 20 C 5.130550 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874386 3.235872 2.400579 3.214484 22 C 1.743768 5.046631 4.660757 2.909081 3.875541 23 C 1.714927 6.075686 7.056621 4.514657 5.441670 24 C 2.543135 6.206937 6.646976 4.946502 5.920775 25 C 3.989144 7.223042 7.692595 6.401177 7.377799 26 C 4.705533 8.066508 9.026014 7.372918 8.336042 27 C 6.079395 9.152341 10.065490 8.703589 9.673169 28 C 6.767377 9.478869 9.953970 9.170875 10.148371 29 C 6.299370 8.779649 8.768666 8.418920 9.386889 30 C 4.984022 7.642171 7.559863 7.035238 8.002686 31 C 8.196883 10.735206 11.208322 10.596932 11.574289 32 H 7.352853 6.856095 5.488258 4.584326 3.633547 33 H 7.406260 7.251610 2.738697 4.923622 4.573789 34 H 3.017621 2.587184 4.483211 2.439542 2.839297 35 H 6.323626 2.660105 4.490082 6.026422 6.367084 36 H 3.733662 5.620052 3.025162 3.327068 4.060254 37 H 2.444614 6.691397 8.094055 5.282510 6.154463 38 H 4.431329 8.048674 9.365101 7.234495 8.165487 39 H 6.775211 9.892779 11.078171 9.497960 10.455023 40 H 7.123122 9.273908 8.908940 9.031076 9.981137 41 H 4.918675 7.252459 6.638681 6.581633 7.521698 42 H 5.266863 6.498083 2.223530 3.351841 3.512730 43 H 4.665759 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237322 13.665220 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602172 13 C 3.608930 2.433198 1.453661 4.892776 12.324720 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963402 3.794777 3.314530 3.603534 10.970616 16 C 5.585587 4.287879 4.230782 4.023347 11.126602 17 C 6.164490 5.232356 5.153832 4.838816 11.390271 18 C 6.426790 5.895005 5.519402 5.128023 11.275591 19 C 5.684572 5.397180 4.753099 5.074057 11.463552 20 C 4.800756 4.314422 3.553019 4.521189 11.461339 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579286 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232065 11.694487 11.183002 5.072195 2.591197 29 C 12.201648 10.805742 10.184603 4.220038 3.506213 30 C 10.874597 9.433755 8.845837 2.835891 4.827376 31 C 14.590999 13.099044 12.550924 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195391 33 H 2.149284 3.226969 2.128905 7.345164 14.520333 34 H 5.902525 4.280466 4.497732 4.099269 11.199911 35 H 7.457935 6.976291 6.602814 5.589700 11.059107 36 H 6.045342 4.895753 4.043622 2.567282 9.705367 37 H 10.040528 8.017697 8.055523 3.346330 7.734263 38 H 11.856883 9.961042 9.810067 4.102910 5.626888 39 H 13.959576 12.182854 11.891052 5.843220 3.488421 40 H 12.520681 11.278817 10.552384 4.848626 3.489105 41 H 10.099781 8.806458 8.111236 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124146 43 H 4.151366 2.778092 2.083262 5.080781 12.382859 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719053 4.143500 2.696361 1.568593 0.000000 16 C 5.114039 5.056300 3.897941 2.589579 1.478079 17 C 5.829827 5.736917 4.983532 3.819726 2.449178 18 C 6.391360 5.868031 5.300522 4.368464 2.816441 19 C 5.870417 4.958936 4.503416 3.885667 2.438437 20 C 4.940311 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616972 2.687316 23 C 8.503032 8.397544 6.064571 4.789232 4.902417 24 C 8.808486 8.382393 6.025022 4.833169 4.740233 25 C 10.210789 9.654779 7.302054 6.185060 5.971845 26 C 11.291934 10.882153 8.500263 7.339173 7.180176 27 C 12.584528 12.072427 9.698306 8.585112 8.353678 28 C 12.902373 12.175170 9.860210 8.844151 8.506480 29 C 11.976985 11.099683 8.855930 7.920910 7.521879 30 C 10.613105 9.796629 7.529124 6.552903 6.196910 31 C 14.298762 13.510447 11.216728 10.236581 9.861773 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195159 5.484128 4.174892 2.766663 2.218302 35 H 7.446408 6.914754 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001846 5.728341 5.882284 38 H 11.217461 11.003558 8.619525 7.404038 7.348691 39 H 13.432249 13.013718 10.622399 9.482049 9.285704 40 H 12.407169 11.372997 9.224501 8.393383 7.923642 41 H 9.941884 8.980695 6.798069 5.919337 5.502421 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647630 22 C 3.118185 4.180232 4.713448 4.635756 3.879626 23 C 4.785088 5.671955 6.422379 6.699596 6.157466 24 C 4.860958 5.630478 6.082339 6.238033 5.773441 25 C 6.105717 6.701395 6.967891 7.142107 6.826906 26 C 7.152693 7.720114 8.096540 8.395824 8.116400 27 C 8.357573 8.823700 9.067666 9.361396 9.172607 28 C 8.656077 9.037529 9.059693 9.245392 9.128750 29 C 7.821204 8.191570 8.072379 8.128918 8.010040 30 C 6.520101 6.991624 6.968910 7.001936 6.781268 31 C 10.015404 10.325108 10.263958 10.451427 10.404189 32 H 5.661054 6.307459 6.994122 6.625286 5.796126 33 H 5.513205 6.101513 5.983739 4.897228 3.913714 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718332 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187420 7.815193 8.373027 8.753651 8.424293 39 H 9.204273 9.662406 9.977055 10.338313 10.159109 40 H 8.325607 8.618021 8.322258 8.283455 8.230918 41 H 5.995388 6.456556 6.291019 6.174173 5.936726 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478480 10.911176 33 H 5.010082 6.458026 8.786665 8.608778 9.785540 34 H 2.951542 3.071600 4.320591 4.694544 6.028784 35 H 4.933431 5.378249 6.852935 6.430154 7.136706 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474872 6.207076 7.351748 43 H 3.058583 4.074479 6.036184 6.089154 7.363568 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247117 13.642953 12.775553 11.401223 33 H 11.073786 12.194126 12.174536 11.022710 9.774949 34 H 6.933393 8.210280 8.679286 7.984118 6.664267 35 H 8.200494 9.058922 8.984093 8.029181 7.051689 36 H 6.271359 7.330508 7.305556 6.206344 4.917105 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632425 9.740916 9.748218 8.641296 7.375102 43 H 8.490023 9.696166 9.919918 8.982808 7.668602 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461303 4.166536 0.000000 34 H 10.069442 5.609527 6.086302 0.000000 35 H 10.102678 8.014940 6.976104 4.187844 0.000000 36 H 8.619642 6.899849 4.881128 3.960581 5.188708 37 H 6.628214 9.737433 9.759313 5.031189 7.670944 38 H 4.579060 11.772575 11.295521 6.808512 8.527381 39 H 2.673689 14.051947 13.176452 8.977378 9.943076 40 H 2.673785 13.254270 11.195607 8.607758 8.223728 41 H 4.593419 10.782258 8.884606 6.286196 6.423840 42 H 11.050830 5.198768 2.576540 4.790044 6.250703 43 H 11.275530 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098353 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882805 10.717899 8.887753 43 H 3.195255 6.906437 8.553796 10.580861 9.396922 41 42 43 41 H 0.000000 42 H 6.536486 0.000000 43 H 7.011951 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203065 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4816602910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000022 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2002 760. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000067 -0.000000521 2 9 0.000000626 0.000001903 -0.000000478 3 9 0.000001327 -0.000000083 0.000000677 4 8 -0.000000429 0.000000019 -0.000000214 5 1 -0.000000372 0.000000097 -0.000000227 6 7 0.000000901 -0.000000044 0.000000426 7 7 0.000000134 -0.000000026 0.000000071 8 7 0.000000422 -0.000000388 0.000000324 9 7 -0.000000289 -0.000000253 -0.000000013 10 7 -0.000000665 -0.000000644 -0.000000075 11 6 0.000000340 0.000000028 0.000000176 12 6 0.000000886 -0.000000368 0.000000703 13 6 0.000000258 -0.000000629 0.000000351 14 6 0.000000071 -0.000000196 0.000000106 15 6 0.000000481 0.000000270 0.000000131 16 6 0.000000341 0.000000888 -0.000000189 17 6 0.000000749 0.000001372 -0.000000186 18 6 0.000001313 0.000001274 0.000000115 19 6 0.000001420 0.000000766 0.000000398 20 6 0.000001153 0.000000360 0.000000440 21 6 0.000000115 -0.000000225 0.000000135 22 6 -0.000000348 -0.000000134 -0.000000091 23 6 -0.000001135 0.000000038 -0.000000576 24 6 -0.000000729 -0.000000129 -0.000000335 25 6 -0.000000725 -0.000000256 -0.000000262 26 6 -0.000001228 -0.000000139 -0.000000529 27 6 -0.000001206 -0.000000177 -0.000000478 28 6 -0.000000707 -0.000000437 -0.000000115 29 6 -0.000000214 -0.000000594 0.000000172 30 6 -0.000000211 -0.000000454 0.000000082 31 6 -0.000000663 -0.000000572 -0.000000199 32 1 0.000000234 0.000000368 -0.000000053 33 1 0.000001234 -0.000000603 0.000000847 34 1 -0.000000083 0.000000953 -0.000000433 35 1 0.000001511 0.000001559 0.000000104 36 1 0.000000367 -0.000000528 0.000000409 37 1 -0.000001543 0.000000134 -0.000000821 38 1 -0.000001608 0.000000003 -0.000000792 39 1 -0.000001577 -0.000000163 -0.000000712 40 1 0.000000187 -0.000000719 0.000000366 41 1 0.000000156 -0.000000536 0.000000280 42 1 0.000000601 -0.000000821 0.000000638 43 1 -0.000000118 -0.000000981 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000075 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-2.69D-11 R=-8.46D-02 Trust test=-8.46D-02 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.88187012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38393 0.61607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 1.97120 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-0.92286 D37 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 0.00000 -0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 -0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80304 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02729 -0.00000 -0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00001 -0.00001 -0.08939 D76 3.02498 -0.00000 0.00000 -0.00001 -0.00001 3.02497 D77 1.25001 -0.00000 0.00000 -0.00001 -0.00001 1.25000 D78 -1.91882 -0.00000 0.00000 -0.00001 -0.00001 -1.91883 D79 -2.68620 -0.00000 0.00000 -0.00001 -0.00001 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00001 -0.00001 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 -0.00002 0.00000 -0.00002 3.13884 D86 -0.00275 -0.00000 -0.00002 0.00000 -0.00002 -0.00277 D87 -0.00359 -0.00000 -0.00002 -0.00000 -0.00002 -0.00361 D88 3.13799 -0.00000 -0.00002 -0.00000 -0.00002 3.13797 D89 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.326585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274836 7.320911 2 9 0 -1.123059 7.876787 3.772105 3 9 0 3.835504 9.718894 3.966032 4 8 0 3.139511 5.676845 4.877746 5 1 0 3.375753 5.429609 3.957693 6 7 0 5.315260 7.409273 0.968793 7 7 0 4.492615 6.003543 2.517641 8 7 0 4.995974 7.113677 3.109387 9 7 0 2.017740 7.547262 8.472104 10 7 0 -0.450940 9.375542 15.436317 11 6 0 4.704426 6.230976 1.235752 12 6 0 5.476665 7.937746 2.169082 13 6 0 4.934623 7.259124 4.554452 14 6 0 3.531352 6.986397 5.059810 15 6 0 2.381316 8.044126 4.921551 16 6 0 1.045416 7.519566 4.568105 17 6 0 0.091969 8.346685 4.105572 18 6 0 0.284457 9.777064 4.191860 19 6 0 1.559821 10.217619 4.181922 20 6 0 2.589991 9.395360 4.385755 21 6 0 3.041195 7.614140 6.291959 22 6 0 2.292247 6.927070 7.364076 23 6 0 1.092783 5.481150 8.897043 24 6 0 1.334488 6.743303 9.357974 25 6 0 0.942931 7.293602 10.668790 26 6 0 0.244962 6.523191 11.605689 27 6 0 -0.115649 7.053184 12.831493 28 6 0 0.219795 8.374862 13.142182 29 6 0 0.916708 9.154814 12.215394 30 6 0 1.272184 8.614027 10.991714 31 6 0 -0.151412 8.928554 14.411431 32 1 0 4.408225 5.522838 0.475168 33 1 0 5.924558 8.892989 2.399445 34 1 0 0.838228 6.466231 4.697956 35 1 0 -0.579190 10.397463 4.425221 36 1 0 3.648570 8.419273 6.691397 37 1 0 0.584090 4.666021 9.389174 38 1 0 -0.023013 5.497329 11.381910 39 1 0 -0.656145 6.448250 13.550069 40 1 0 1.176514 10.179078 12.456456 41 1 0 1.811968 9.211806 10.268437 42 1 0 5.280235 8.255160 4.811204 43 1 0 5.595954 6.520733 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201641 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037690 4.062938 4.797406 4.076062 7 N 5.585628 6.051324 4.041468 2.740022 1.910636 8 N 5.634113 6.201943 2.977866 2.939054 2.486127 9 N 2.562875 5.662437 5.322117 4.204312 5.168032 10 N 9.352004 11.779297 12.249855 11.749686 12.726852 11 C 6.837592 6.565163 4.513871 4.002517 3.133134 12 C 6.900881 6.791889 3.015780 4.232118 3.728769 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910653 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189199 17 C 4.741177 1.344730 3.989546 4.124538 4.394820 18 C 5.671781 2.401738 3.558695 5.043170 5.339598 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235869 2.400579 3.214483 22 C 1.743768 5.046636 4.660754 2.909081 3.875541 23 C 1.714927 6.075691 7.056618 4.514658 5.441671 24 C 2.543135 6.206952 6.646973 4.946501 5.920775 25 C 3.989144 7.223066 7.692593 6.401176 7.377799 26 C 4.705533 8.066519 9.026010 7.372918 8.336043 27 C 6.079395 9.152361 10.065487 8.703589 9.673169 28 C 6.767377 9.478907 9.953969 9.170874 10.148371 29 C 6.299369 8.779700 8.768667 8.418919 9.386889 30 C 4.984022 7.642216 7.559864 7.035237 8.002685 31 C 8.196883 10.735249 11.208323 10.596931 11.574288 32 H 7.352854 6.856091 5.488263 4.584327 3.633549 33 H 7.406260 7.251605 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483212 2.439540 2.839296 35 H 6.323622 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620054 3.025157 3.327068 4.060254 37 H 2.444614 6.691401 8.094053 5.282511 6.154464 38 H 4.431330 8.048668 9.365095 7.234496 8.165488 39 H 6.775211 9.892791 11.078167 9.497961 10.455023 40 H 7.123122 9.273970 8.908944 9.031074 9.981136 41 H 4.918674 7.252516 6.638685 6.581631 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966124 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697914 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892773 12.324711 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603538 10.970627 16 C 5.585586 4.287879 4.230781 4.023356 11.126624 17 C 6.164486 5.232354 5.153830 4.838830 11.390307 18 C 6.426785 5.895003 5.519399 5.128038 11.275631 19 C 5.684569 5.397180 4.753098 5.074067 11.463580 20 C 4.800756 4.314424 3.553020 4.521193 11.461352 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247656 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752330 3.743103 4.826375 27 C 13.051636 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694487 11.182999 5.072195 2.591197 29 C 12.201647 10.805741 10.184597 4.220038 3.506213 30 C 10.874596 9.433754 8.845832 2.835891 4.827376 31 C 14.590998 13.099043 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345161 14.520326 34 H 5.902524 4.280467 4.497731 4.099277 11.199931 35 H 7.457930 6.976289 6.602812 5.589718 11.059159 36 H 6.045341 4.895754 4.043622 2.567280 9.705362 37 H 10.040528 8.017699 8.055524 3.346330 7.734263 38 H 11.856883 9.961045 9.810069 4.102910 5.626888 39 H 13.959575 12.182855 11.891051 5.843220 3.488420 40 H 12.520680 11.278814 10.552377 4.848626 3.489105 41 H 10.099780 8.806455 8.111229 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124136 43 H 4.151366 2.778091 2.083262 5.080775 12.382842 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829824 5.736913 4.983531 3.819726 2.449178 18 C 6.391356 5.868027 5.300522 4.368464 2.816441 19 C 5.870416 4.958933 4.503416 3.885668 2.438438 20 C 4.940312 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064570 4.789232 4.902417 24 C 8.808487 8.382392 6.025019 4.833169 4.740235 25 C 10.210790 9.654777 7.302049 6.185060 5.971850 26 C 11.291935 10.882152 8.500262 7.339172 7.180177 27 C 12.584529 12.072425 9.698302 8.585112 8.353681 28 C 12.902374 12.175167 9.860202 8.844150 8.506488 29 C 11.976986 11.099678 8.855920 7.920908 7.521891 30 C 10.613106 9.796625 7.529114 6.552901 6.196922 31 C 14.298763 13.510443 11.216719 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195160 5.484127 4.174891 2.766663 2.218302 35 H 7.446404 6.914749 6.345708 5.379091 3.814333 36 H 5.972231 4.901544 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001846 5.728341 5.882284 38 H 11.217462 11.003558 8.619528 7.404039 7.348687 39 H 13.432251 13.013717 10.622398 9.482048 9.285705 40 H 12.407170 11.372991 9.224488 8.393381 7.923658 41 H 9.941885 8.980690 6.798056 5.919335 5.502438 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647629 22 C 3.118187 4.180237 4.713453 4.635759 3.879627 23 C 4.785090 5.671959 6.422384 6.699599 6.157466 24 C 4.860966 5.630490 6.082352 6.238041 5.773444 25 C 6.105729 6.701415 6.967912 7.142121 6.826912 26 C 7.152697 7.720123 8.096549 8.395830 8.116400 27 C 8.357582 8.823716 9.067683 9.361406 9.172610 28 C 8.656095 9.037559 9.059726 9.245414 9.128760 29 C 7.821230 8.191610 8.072424 8.128949 8.010055 30 C 6.520125 6.991662 6.968951 7.001965 6.781283 31 C 10.015424 10.325142 10.263995 10.451453 10.404200 32 H 5.661055 6.307457 6.994119 6.625285 5.796128 33 H 5.513202 6.101509 5.983734 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405513 3.727518 2.718331 37 H 5.621232 6.458013 7.295520 7.673836 7.171087 38 H 7.187414 7.815187 8.373022 8.753646 8.424287 39 H 9.204277 9.662415 9.977065 10.338318 10.159110 40 H 8.325639 8.618072 8.322315 8.283496 8.230938 41 H 5.995420 6.456604 6.291073 6.174212 5.936746 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010080 6.458025 8.786664 8.608775 9.785536 34 H 2.951542 3.071602 4.320592 4.694551 6.028795 35 H 4.933435 5.378257 6.852942 6.430171 7.136733 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207072 7.351743 43 H 3.058583 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247120 13.642956 12.775557 11.401226 33 H 11.073783 12.194122 12.174530 11.022703 9.774942 34 H 6.933396 8.210288 8.679303 7.984141 6.664289 35 H 8.200507 9.058945 8.984136 8.029239 7.051742 36 H 6.271358 7.330506 7.305552 6.206338 4.917099 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740912 9.748210 8.641284 7.375091 43 H 8.490021 9.696161 9.919904 8.982790 7.668585 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461296 4.166536 0.000000 34 H 10.069460 5.609528 6.086300 0.000000 35 H 10.102726 8.014936 6.976099 4.187844 0.000000 36 H 8.619638 6.899850 4.881125 3.960581 5.188714 37 H 6.628215 9.737436 9.759312 5.031190 7.670950 38 H 4.579060 11.772576 11.295521 6.808506 8.527377 39 H 2.673689 14.051950 13.176450 8.977382 9.943091 40 H 2.673786 13.254275 11.195598 8.607787 8.223802 41 H 4.593419 10.782261 8.884598 6.286224 6.423907 42 H 11.050820 5.198769 2.576540 4.790043 6.250705 43 H 11.275515 4.796829 3.545797 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514896 6.336639 4.950989 4.298106 0.000000 41 H 4.098345 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476196 8.882807 10.717897 8.887737 43 H 3.195255 6.906437 8.553801 10.580859 9.396897 41 42 43 41 H 0.000000 42 H 6.536470 0.000000 43 H 7.011928 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812246949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000003 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2818 1344. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000052 -0.000000504 2 9 0.000000646 0.000001933 -0.000000448 3 9 0.000001289 -0.000000110 0.000000687 4 8 -0.000000405 -0.000000028 -0.000000261 5 1 -0.000000385 0.000000095 -0.000000211 6 7 0.000000880 -0.000000051 0.000000421 7 7 0.000000054 -0.000000041 0.000000127 8 7 0.000000413 -0.000000409 0.000000369 9 7 -0.000000305 -0.000000212 0.000000011 10 7 -0.000000713 -0.000000576 -0.000000037 11 6 0.000000400 0.000000163 0.000000185 12 6 0.000000910 -0.000000450 0.000000582 13 6 0.000000285 -0.000000638 0.000000364 14 6 0.000000066 -0.000000140 0.000000067 15 6 0.000000580 0.000000303 0.000000124 16 6 0.000000357 0.000000900 -0.000000206 17 6 0.000000692 0.000001310 -0.000000220 18 6 0.000001305 0.000001359 0.000000155 19 6 0.000001495 0.000000705 0.000000461 20 6 0.000001123 0.000000346 0.000000338 21 6 0.000000069 -0.000000200 0.000000152 22 6 -0.000000305 -0.000000169 -0.000000100 23 6 -0.000001139 0.000000046 -0.000000578 24 6 -0.000000722 -0.000000173 -0.000000287 25 6 -0.000000711 -0.000000258 -0.000000253 26 6 -0.000001115 -0.000000178 -0.000000519 27 6 -0.000001161 -0.000000352 -0.000000470 28 6 -0.000000684 -0.000000449 -0.000000230 29 6 -0.000000249 -0.000000477 0.000000027 30 6 -0.000000289 -0.000000452 0.000000026 31 6 -0.000000699 -0.000000568 -0.000000040 32 1 0.000000202 0.000000371 -0.000000042 33 1 0.000001251 -0.000000596 0.000000867 34 1 -0.000000092 0.000000948 -0.000000438 35 1 0.000001512 0.000001551 0.000000125 36 1 0.000000352 -0.000000541 0.000000407 37 1 -0.000001548 0.000000155 -0.000000836 38 1 -0.000001496 -0.000000010 -0.000000730 39 1 -0.000001492 -0.000000190 -0.000000651 40 1 0.000000072 -0.000000667 0.000000333 41 1 0.000000059 -0.000000507 0.000000252 42 1 0.000000597 -0.000000821 0.000000626 43 1 -0.000000128 -0.000000974 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000648 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 0.000000071 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= 7.28D-12 DEPred=-3.33D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.54907343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58114 0.41886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00001 0.00001 3.04041 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00001 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00002 0.00002 -0.08937 D76 3.02497 0.00000 0.00000 0.00002 0.00002 3.02499 D77 1.25000 0.00000 0.00000 0.00001 0.00002 1.25002 D78 -1.91883 0.00000 0.00000 0.00001 0.00002 -1.91881 D79 -2.68621 0.00000 0.00000 0.00001 0.00002 -2.68619 D80 0.42814 0.00000 0.00000 0.00001 0.00002 0.42816 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D85 3.13884 0.00000 0.00001 -0.00000 0.00000 3.13884 D86 -0.00277 0.00000 0.00001 -0.00000 0.00001 -0.00276 D87 -0.00361 0.00000 0.00001 -0.00000 0.00001 -0.00360 D88 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.940987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736418 5.274821 7.320922 2 9 0 -1.123061 7.876811 3.772157 3 9 0 3.835513 9.718888 3.966027 4 8 0 3.139514 5.676840 4.877741 5 1 0 3.375747 5.429607 3.957685 6 7 0 5.315237 7.409274 0.968777 7 7 0 4.492597 6.003543 2.517627 8 7 0 4.995968 7.113672 3.109372 9 7 0 2.017755 7.547255 8.472105 10 7 0 -0.451000 9.375562 15.436284 11 6 0 4.704398 6.230980 1.235736 12 6 0 5.476655 7.937741 2.169066 13 6 0 4.934629 7.259114 4.554438 14 6 0 3.531361 6.986391 5.059806 15 6 0 2.381329 8.044124 4.921561 16 6 0 1.045423 7.519573 4.568127 17 6 0 0.091974 8.346700 4.105611 18 6 0 0.284470 9.777077 4.191907 19 6 0 1.559836 10.217625 4.181955 20 6 0 2.590005 9.395359 4.385768 21 6 0 3.041216 7.614131 6.291962 22 6 0 2.292271 6.927060 7.364081 23 6 0 1.092814 5.481138 8.897051 24 6 0 1.334507 6.743295 9.357976 25 6 0 0.942936 7.293598 10.668787 26 6 0 0.244974 6.523185 11.605688 27 6 0 -0.115654 7.053183 12.831485 28 6 0 0.219768 8.374870 13.142164 29 6 0 0.916675 9.154824 12.215373 30 6 0 1.272168 8.614032 10.991701 31 6 0 -0.151457 8.928569 14.411405 32 1 0 4.408185 5.522847 0.475152 33 1 0 5.924557 8.892981 2.399429 34 1 0 0.838231 6.466239 4.697974 35 1 0 -0.579170 10.397479 4.425286 36 1 0 3.648598 8.419259 6.691400 37 1 0 0.584125 4.666007 9.389184 38 1 0 -0.022983 5.497317 11.381918 39 1 0 -0.656145 6.448248 13.550064 40 1 0 1.176464 10.179095 12.456427 41 1 0 1.811946 9.211813 10.268421 42 1 0 5.280247 8.255148 4.811190 43 1 0 5.595961 6.520719 5.014207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247924 0.000000 3 F 5.950736 5.293231 0.000000 4 O 2.845950 4.922574 4.201641 0.000000 5 H 3.744693 5.124695 4.313860 0.981547 0.000000 6 N 7.596946 7.037699 4.062931 4.797405 4.076061 7 N 5.585625 6.051330 4.041461 2.740020 1.910634 8 N 5.634110 6.201950 2.977862 2.939053 2.486126 9 N 2.562875 5.662406 5.322121 4.204313 5.168033 10 N 9.352004 11.779209 12.249852 11.749688 12.726853 11 C 6.837590 6.565171 4.513862 4.002516 3.133132 12 C 6.900880 6.791898 3.015775 4.232118 3.728768 13 C 4.671125 6.139147 2.757675 2.414654 2.476555 14 C 3.356179 4.910655 2.958953 1.378990 1.913756 15 C 3.720468 3.691866 2.415063 2.486121 2.958652 16 C 3.618600 2.337415 3.603348 2.806554 3.189201 17 C 4.741188 1.344730 3.989545 4.124541 4.394824 18 C 5.671790 2.401738 3.558695 5.043172 5.339602 19 C 5.857952 3.584031 2.339673 4.857800 5.125714 20 C 5.130554 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874385 3.235875 2.400579 3.214484 22 C 1.743768 5.046626 4.660759 2.909081 3.875541 23 C 1.714927 6.075680 7.056622 4.514657 5.441670 24 C 2.543135 6.206921 6.646977 4.946502 5.920775 25 C 3.989144 7.223017 7.692595 6.401177 7.377799 26 C 4.705533 8.066476 9.026013 7.372919 8.336043 27 C 6.079395 9.152303 10.065488 8.703590 9.673170 28 C 6.767377 9.478833 9.953969 9.170876 10.148371 29 C 6.299370 8.779620 8.768666 8.418921 9.386890 30 C 4.984022 7.642148 7.559864 7.035239 8.002686 31 C 8.196883 10.735167 11.208321 10.596933 11.574289 32 H 7.352852 6.856098 5.488253 4.584325 3.633546 33 H 7.406260 7.251614 2.738696 4.923622 4.573789 34 H 3.017627 2.587184 4.483210 2.439543 2.839299 35 H 6.323629 2.660106 4.490082 6.026422 6.367085 36 H 3.733661 5.620049 3.025166 3.327069 4.060254 37 H 2.444614 6.691393 8.094057 5.282510 6.154463 38 H 4.431330 8.048641 9.365100 7.234496 8.165487 39 H 6.775211 9.892737 11.078169 9.497962 10.455023 40 H 7.123122 9.273881 8.908941 9.031077 9.981137 41 H 4.918674 7.252444 6.638684 6.581634 7.521698 42 H 5.266861 6.498083 2.223531 3.351841 3.512730 43 H 4.665755 6.966128 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149524 0.000000 10 N 15.697915 14.237323 13.665225 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200331 14.602175 13 C 3.608930 2.433198 1.453661 4.892779 12.324728 14 C 4.483031 2.890093 2.442430 3.774831 11.368317 15 C 4.963401 3.794775 3.314529 3.603530 10.970607 16 C 5.585588 4.287879 4.230783 4.023337 11.126582 17 C 6.164493 5.232357 5.153834 4.838803 11.390238 18 C 6.426793 5.895006 5.519404 5.128009 11.275555 19 C 5.684573 5.397180 4.753100 5.074047 11.463527 20 C 4.800755 4.314420 3.553019 4.521185 11.461327 21 C 5.792188 4.352712 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247653 7.169170 2.303245 7.766047 24 C 9.309586 7.570412 7.251795 1.377661 6.860226 25 C 10.640516 8.983637 8.579288 2.458656 5.385783 26 C 11.816793 10.045157 9.752333 3.743103 4.826376 27 C 13.051637 11.345192 10.984162 4.878498 3.505835 28 C 13.232065 11.694488 11.183006 5.072195 2.591197 29 C 12.201648 10.805743 10.184606 4.220038 3.506213 30 C 10.874597 9.433756 8.845839 2.835891 4.827376 31 C 14.590999 13.099045 12.550928 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588576 16.195388 33 H 2.149283 3.226969 2.128905 7.345166 14.520338 34 H 5.902525 4.280466 4.497732 4.099261 11.199893 35 H 7.457939 6.976293 6.602816 5.589682 11.059060 36 H 6.045343 4.895753 4.043623 2.567284 9.705371 37 H 10.040527 8.017696 8.055523 3.346330 7.734263 38 H 11.856883 9.961043 9.810070 4.102910 5.626888 39 H 13.959575 12.182855 11.891056 5.843220 3.488421 40 H 12.520681 11.278817 10.552387 4.848626 3.489105 41 H 10.099781 8.806458 8.111237 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954519 12.124155 43 H 4.151366 2.778092 2.083262 5.080786 12.382873 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719051 4.143500 2.696360 1.568593 0.000000 16 C 5.114039 5.056301 3.897942 2.589579 1.478079 17 C 5.829830 5.736920 4.983533 3.819727 2.449178 18 C 6.391362 5.868034 5.300523 4.368464 2.816441 19 C 5.870418 4.958938 4.503416 3.885667 2.438437 20 C 4.940309 3.920608 3.176359 2.672753 1.468488 21 C 5.499518 4.799413 2.594232 1.467143 1.580615 22 C 6.622650 6.176566 3.871228 2.616973 2.687316 23 C 8.503031 8.397544 6.064571 4.789232 4.902417 24 C 8.808485 8.382394 6.025025 4.833169 4.740229 25 C 10.210788 9.654780 7.302059 6.185061 5.971840 26 C 11.291933 10.882155 8.500269 7.339174 7.180169 27 C 12.584527 12.072429 9.698313 8.585113 8.353669 28 C 12.902372 12.175173 9.860216 8.844152 8.506472 29 C 11.976984 11.099685 8.855936 7.920911 7.521873 30 C 10.613105 9.796631 7.529128 6.552903 6.196905 31 C 14.298761 13.510450 11.216735 10.236582 9.861764 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879851 4.054637 4.431272 34 H 5.195159 5.484129 4.174892 2.766664 2.218302 35 H 7.446411 6.914757 6.345707 5.379090 3.814332 36 H 5.972231 4.901547 2.750712 2.174616 2.208851 37 H 9.268468 9.315106 7.001846 5.728341 5.882285 38 H 11.217459 11.003560 8.619531 7.404039 7.348684 39 H 13.432248 13.013721 10.622407 9.482050 9.285695 40 H 12.407169 11.372999 9.224507 8.393384 7.923636 41 H 9.941883 8.980697 6.798072 5.919338 5.502418 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893030 3.180726 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344948 1.333757 0.000000 21 C 2.638891 3.743637 4.085121 3.663987 2.647630 22 C 3.118182 4.180228 4.713443 4.635753 3.879626 23 C 4.785086 5.671950 6.422375 6.699593 6.157466 24 C 4.860950 5.630465 6.082326 6.238024 5.773437 25 C 6.105704 6.701375 6.967870 7.142093 6.826900 26 C 7.152676 7.720089 8.096513 8.395806 8.116391 27 C 8.357554 8.823671 9.067635 9.361375 9.172596 28 C 8.656059 9.037500 9.059662 9.245371 9.128741 29 C 7.821190 8.191546 8.072354 8.128900 8.010032 30 C 6.520089 6.991606 6.968889 7.001922 6.781263 31 C 10.015384 10.325077 10.263924 10.451404 10.404178 32 H 5.661054 6.307461 6.994124 6.625286 5.796124 33 H 5.513207 6.101517 5.983743 4.897230 3.913715 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477678 4.397856 4.405506 3.727513 2.718332 37 H 5.621230 6.458007 7.295514 7.673833 7.171088 38 H 7.187403 7.815167 8.373000 8.753633 8.424284 39 H 9.204252 9.662374 9.977021 10.338290 10.159098 40 H 8.325594 8.617999 8.322233 8.283438 8.230910 41 H 5.995381 6.456543 6.291004 6.174163 5.936723 42 H 4.305100 5.236831 5.259046 4.253082 2.952705 43 H 4.680181 5.869722 6.284265 5.536250 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330668 7.342087 9.051066 9.478479 10.911173 33 H 5.010082 6.458027 8.786666 8.608780 9.785543 34 H 2.951542 3.071598 4.320588 4.694536 6.028772 35 H 4.933428 5.378243 6.852928 6.430137 7.136679 36 H 1.084755 2.125743 4.475431 3.908261 4.940377 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148382 6.474873 6.207079 7.351754 43 H 3.058583 4.074480 6.036185 6.089159 7.363576 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925680 13.247114 13.642950 12.775551 11.401221 33 H 11.073789 12.194130 12.174540 11.022713 9.774951 34 H 6.933377 8.210263 8.679270 7.984106 6.664257 35 H 8.200460 9.058882 8.984053 8.029147 7.051662 36 H 6.271362 7.330512 7.305560 6.206347 4.917107 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632431 9.740924 9.748226 8.641302 7.375107 43 H 8.490035 9.696179 9.919930 8.982818 7.668610 31 32 33 34 35 31 C 0.000000 32 H 15.053519 0.000000 33 H 13.461307 4.166536 0.000000 34 H 10.069424 5.609526 6.086303 0.000000 35 H 10.102634 8.014944 6.976108 4.187844 0.000000 36 H 8.619646 6.899849 4.881129 3.960580 5.188704 37 H 6.628214 9.737432 9.759313 5.031188 7.670939 38 H 4.579060 11.772572 11.295524 6.808495 8.527347 39 H 2.673689 14.051944 13.176456 8.977359 9.943033 40 H 2.673785 13.254268 11.195610 8.607747 8.223696 41 H 4.593419 10.782256 8.884608 6.286190 6.423821 42 H 11.050839 5.198768 2.576540 4.790044 6.250702 43 H 11.275544 4.796831 3.545796 4.768539 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334084 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950988 4.298106 0.000000 41 H 4.098355 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882812 10.717908 8.887759 43 H 3.195255 6.906437 8.553807 10.580875 9.396931 41 42 43 41 H 0.000000 42 H 6.536489 0.000000 43 H 7.011955 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203071 0.0637709 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4820692372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000016 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2067 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2286 1567. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000114 -0.000000536 2 9 0.000000608 0.000001884 -0.000000489 3 9 0.000001354 -0.000000062 0.000000668 4 8 -0.000000446 0.000000038 -0.000000178 5 1 -0.000000371 0.000000108 -0.000000232 6 7 0.000000909 -0.000000102 0.000000483 7 7 0.000000103 -0.000000060 0.000000006 8 7 0.000000450 -0.000000341 0.000000356 9 7 -0.000000242 -0.000000285 -0.000000046 10 7 -0.000000610 -0.000000721 -0.000000214 11 6 0.000000343 0.000000031 0.000000138 12 6 0.000000891 -0.000000340 0.000000665 13 6 0.000000211 -0.000000624 0.000000386 14 6 0.000000082 -0.000000190 0.000000134 15 6 0.000000420 0.000000246 0.000000131 16 6 0.000000344 0.000000906 -0.000000194 17 6 0.000000779 0.000001431 -0.000000169 18 6 0.000001271 0.000001174 0.000000111 19 6 0.000001417 0.000000863 0.000000365 20 6 0.000001153 0.000000304 0.000000508 21 6 0.000000162 -0.000000253 0.000000144 22 6 -0.000000374 -0.000000113 -0.000000123 23 6 -0.000001171 0.000000049 -0.000000590 24 6 -0.000000723 -0.000000132 -0.000000303 25 6 -0.000000741 -0.000000244 -0.000000251 26 6 -0.000001182 -0.000000141 -0.000000531 27 6 -0.000001155 -0.000000234 -0.000000476 28 6 -0.000000696 -0.000000471 -0.000000153 29 6 -0.000000236 -0.000000552 0.000000113 30 6 -0.000000262 -0.000000462 0.000000056 31 6 -0.000000729 -0.000000451 0.000000029 32 1 0.000000245 0.000000367 -0.000000049 33 1 0.000001242 -0.000000600 0.000000856 34 1 -0.000000082 0.000000939 -0.000000427 35 1 0.000001522 0.000001567 0.000000085 36 1 0.000000382 -0.000000541 0.000000396 37 1 -0.000001552 0.000000125 -0.000000816 38 1 -0.000001556 -0.000000023 -0.000000767 39 1 -0.000001518 -0.000000188 -0.000000674 40 1 0.000000135 -0.000000696 0.000000351 41 1 0.000000099 -0.000000509 0.000000257 42 1 0.000000606 -0.000000819 0.000000641 43 1 -0.000000102 -0.000000993 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000652 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 0.000000035 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= -5.46D-12 DEPred=-2.94D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.56556673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92775 0.07225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 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3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 -0.00000 -0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 0.00000 0.00000 0.00000 -0.81330 D6 1.73280 0.00000 0.00000 0.00000 0.00000 1.73280 D7 2.95374 0.00000 0.00000 0.00000 0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 -0.00000 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0.00000 0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 -0.00000 -0.00000 -0.00000 -0.07580 D43 0.10076 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 0.00000 0.00000 0.00000 0.00001 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02729 0.00000 -0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 -0.00000 -0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 -0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00000 -0.00002 -0.00002 -0.08939 D76 3.02499 -0.00000 -0.00000 -0.00002 -0.00002 3.02497 D77 1.25002 -0.00000 -0.00000 -0.00001 -0.00002 1.25000 D78 -1.91881 -0.00000 -0.00000 -0.00002 -0.00002 -1.91883 D79 -2.68619 -0.00000 -0.00000 -0.00001 -0.00002 -2.68621 D80 0.42816 -0.00000 -0.00000 -0.00002 -0.00002 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D86 -0.00276 -0.00000 -0.00000 0.00000 0.00000 -0.00276 D87 -0.00360 -0.00000 -0.00000 0.00000 0.00000 -0.00360 D88 3.13798 -0.00000 -0.00000 -0.00000 -0.00000 3.13798 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.645257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274835 7.320911 2 9 0 -1.123059 7.876793 3.772110 3 9 0 3.835506 9.718893 3.966032 4 8 0 3.139510 5.676844 4.877745 5 1 0 3.375750 5.429609 3.957692 6 7 0 5.315259 7.409272 0.968792 7 7 0 4.492613 6.003542 2.517640 8 7 0 4.995974 7.113675 3.109386 9 7 0 2.017741 7.547261 8.472104 10 7 0 -0.450945 9.375543 15.436315 11 6 0 4.704424 6.230975 1.235750 12 6 0 5.476665 7.937744 2.169081 13 6 0 4.934623 7.259121 4.554451 14 6 0 3.531352 6.986396 5.059809 15 6 0 2.381318 8.044126 4.921552 16 6 0 1.045417 7.519568 4.568106 17 6 0 0.091970 8.346689 4.105575 18 6 0 0.284460 9.777067 4.191865 19 6 0 1.559824 10.217621 4.181926 20 6 0 2.589994 9.395360 4.385757 21 6 0 3.041197 7.614139 6.291959 22 6 0 2.292248 6.927069 7.364076 23 6 0 1.092783 5.481150 8.897042 24 6 0 1.334489 6.743302 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244970 6.523188 11.605692 27 6 0 -0.115643 7.053181 12.831496 28 6 0 0.219793 8.374862 13.142181 29 6 0 0.916698 9.154817 12.215389 30 6 0 1.272176 8.614030 10.991710 31 6 0 -0.151415 8.928555 14.411429 32 1 0 4.408222 5.522838 0.475166 33 1 0 5.924560 8.892986 2.399444 34 1 0 0.838228 6.466234 4.697957 35 1 0 -0.579186 10.397467 4.425228 36 1 0 3.648573 8.419270 6.691398 37 1 0 0.584089 4.666021 9.389173 38 1 0 -0.022997 5.497323 11.381917 39 1 0 -0.656132 6.448245 13.550074 40 1 0 1.176497 10.179084 12.456448 41 1 0 1.811953 9.211811 10.268430 42 1 0 5.280237 8.255157 4.811203 43 1 0 5.595954 6.520729 5.014227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247912 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981546 0.000000 6 N 7.596947 7.037691 4.062938 4.797406 4.076062 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634112 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662434 5.322118 4.204312 5.168032 10 N 9.352004 11.779290 12.249855 11.749686 12.726852 11 C 6.837592 6.565165 4.513870 4.002517 3.133134 12 C 6.900881 6.791890 3.015780 4.232118 3.728769 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958652 16 C 3.618590 2.337415 3.603349 2.806552 3.189199 17 C 4.741177 1.344730 3.989546 4.124538 4.394820 18 C 5.671781 2.401738 3.558695 5.043170 5.339598 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046634 4.660754 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514657 5.441670 24 C 2.543135 6.206949 6.646974 4.946501 5.920775 25 C 3.989144 7.223062 7.692594 6.401176 7.377799 26 C 4.705533 8.066521 9.026012 7.372918 8.336042 27 C 6.079395 9.152360 10.065488 8.703589 9.673169 28 C 6.767377 9.478901 9.953970 9.170875 10.148371 29 C 6.299369 8.779688 8.768667 8.418919 9.386889 30 C 4.984022 7.642205 7.559864 7.035237 8.002686 31 C 8.196883 10.735242 11.208323 10.596931 11.574289 32 H 7.352854 6.856093 5.488263 4.584327 3.633549 33 H 7.406260 7.251606 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439540 2.839296 35 H 6.323622 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620053 3.025158 3.327068 4.060254 37 H 2.444614 6.691399 8.094053 5.282511 6.154464 38 H 4.431329 8.048675 9.365097 7.234495 8.165487 39 H 6.775211 9.892794 11.078169 9.497960 10.455023 40 H 7.123122 9.273954 8.908943 9.031075 9.981136 41 H 4.918674 7.252499 6.638684 6.581632 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697915 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324713 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963402 3.794779 3.314530 3.603537 10.970625 16 C 5.585587 4.287879 4.230782 4.023354 11.126621 17 C 6.164487 5.232355 5.153830 4.838827 11.390301 18 C 6.426786 5.895004 5.519400 5.128035 11.275624 19 C 5.684570 5.397181 4.753098 5.074065 11.463575 20 C 4.800756 4.314424 3.553020 4.521192 11.461350 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752329 3.743103 4.826375 27 C 13.051637 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694487 11.182999 5.072195 2.591197 29 C 12.201648 10.805741 10.184599 4.220038 3.506213 30 C 10.874596 9.433755 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902524 4.280467 4.497731 4.099276 11.199928 35 H 7.457931 6.976290 6.602813 5.589715 11.059150 36 H 6.045341 4.895754 4.043622 2.567280 9.705363 37 H 10.040528 8.017699 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810068 4.102910 5.626888 39 H 13.959575 12.182855 11.891051 5.843220 3.488420 40 H 12.520680 11.278815 10.552379 4.848626 3.489105 41 H 10.099780 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080776 12.382845 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114040 5.056298 3.897941 2.589579 1.478078 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870417 4.958934 4.503417 3.885668 2.438438 20 C 4.940312 3.920608 3.176360 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971849 26 C 11.291935 10.882152 8.500261 7.339172 7.180178 27 C 12.584529 12.072425 9.698302 8.585112 8.353681 28 C 12.902374 12.175167 9.860203 8.844150 8.506487 29 C 11.976986 11.099679 8.855922 7.920908 7.521888 30 C 10.613106 9.796626 7.529117 6.552901 6.196919 31 C 14.298763 13.510444 11.216721 10.236580 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195160 5.484127 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972231 4.901545 2.750711 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003558 8.619526 7.404038 7.348690 39 H 13.432250 13.013717 10.622397 9.482048 9.285706 40 H 12.407170 11.372993 9.224491 8.393382 7.923654 41 H 9.941885 8.980691 6.798060 5.919336 5.502433 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879626 23 C 4.785089 5.671957 6.422382 6.699598 6.157466 24 C 4.860965 5.630487 6.082349 6.238039 5.773443 25 C 6.105727 6.701411 6.967908 7.142118 6.826911 26 C 7.152698 7.720124 8.096550 8.395831 8.116402 27 C 8.357582 8.823715 9.067682 9.361406 9.172610 28 C 8.656092 9.037553 9.059720 9.245410 9.128759 29 C 7.821224 8.191601 8.072414 8.128942 8.010051 30 C 6.520119 6.991652 6.968940 7.001957 6.781279 31 C 10.015421 10.325136 10.263989 10.451448 10.404199 32 H 5.661055 6.307459 6.994121 6.625287 5.796128 33 H 5.513203 6.101510 5.983735 4.897225 3.913713 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727518 2.718331 37 H 5.621231 6.458011 7.295519 7.673835 7.171087 38 H 7.187419 7.815193 8.373027 8.753651 8.424290 39 H 9.204279 9.662418 9.977067 10.338320 10.159112 40 H 8.325631 8.618059 8.322300 8.283486 8.230932 41 H 5.995411 6.456590 6.291056 6.174200 5.936740 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010080 6.458025 8.786664 8.608776 9.785537 34 H 2.951543 3.071601 4.320591 4.694550 6.028793 35 H 4.933434 5.378255 6.852940 6.430167 7.136728 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351744 43 H 3.058582 4.074478 6.036184 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247120 13.642956 12.775557 11.401226 33 H 11.073783 12.194123 12.174531 11.022704 9.774944 34 H 6.933398 8.210288 8.679300 7.984136 6.664283 35 H 8.200508 9.058943 8.984128 8.029225 7.051728 36 H 6.271358 7.330506 7.305553 6.206340 4.917101 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740912 9.748211 8.641287 7.375094 43 H 8.490020 9.696160 9.919907 8.982794 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069458 5.609529 6.086301 0.000000 35 H 10.102718 8.014938 6.976100 4.187844 0.000000 36 H 8.619639 6.899850 4.881126 3.960581 5.188713 37 H 6.628214 9.737435 9.759312 5.031189 7.670948 38 H 4.579060 11.772577 11.295520 6.808511 8.527384 39 H 2.673689 14.051950 13.176450 8.977384 9.943093 40 H 2.673786 13.254274 11.195600 8.607779 8.223783 41 H 4.593419 10.782261 8.884600 6.286216 6.423888 42 H 11.050822 5.198769 2.576540 4.790043 6.250705 43 H 11.275517 4.796829 3.545797 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950989 4.298106 0.000000 41 H 4.098348 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882805 10.717896 8.887741 43 H 3.195254 6.906438 8.553797 10.580857 9.396904 41 42 43 41 H 0.000000 42 H 6.536475 0.000000 43 H 7.011935 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812987844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000021 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1212 344. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000013 -0.000000478 2 9 0.000000734 0.000001965 -0.000000415 3 9 0.000001160 -0.000000161 0.000000731 4 8 -0.000000411 -0.000000034 -0.000000255 5 1 -0.000000377 0.000000085 -0.000000228 6 7 0.000000859 -0.000000053 0.000000384 7 7 0.000000100 0.000000032 0.000000165 8 7 0.000000374 -0.000000507 0.000000357 9 7 -0.000000340 -0.000000169 0.000000035 10 7 -0.000000785 -0.000000489 0.000000143 11 6 0.000000398 0.000000171 0.000000208 12 6 0.000000910 -0.000000452 0.000000618 13 6 0.000000303 -0.000000638 0.000000318 14 6 0.000000082 -0.000000153 0.000000050 15 6 0.000000686 0.000000442 0.000000123 16 6 0.000000344 0.000000868 -0.000000212 17 6 0.000000510 0.000001293 -0.000000274 18 6 0.000001383 0.000001395 0.000000140 19 6 0.000001607 0.000000550 0.000000519 20 6 0.000001120 0.000000465 0.000000234 21 6 0.000000076 -0.000000176 0.000000145 22 6 -0.000000303 -0.000000190 -0.000000084 23 6 -0.000001118 0.000000038 -0.000000571 24 6 -0.000000725 -0.000000216 -0.000000334 25 6 -0.000000694 -0.000000269 -0.000000266 26 6 -0.000001183 -0.000000185 -0.000000467 27 6 -0.000001161 -0.000000191 -0.000000446 28 6 -0.000000723 -0.000000395 -0.000000110 29 6 -0.000000301 -0.000000580 0.000000159 30 6 -0.000000241 -0.000000397 0.000000078 31 6 -0.000000557 -0.000000763 -0.000000477 32 1 0.000000194 0.000000374 -0.000000046 33 1 0.000001258 -0.000000583 0.000000859 34 1 -0.000000100 0.000000904 -0.000000433 35 1 0.000001479 0.000001562 0.000000145 36 1 0.000000343 -0.000000541 0.000000416 37 1 -0.000001538 0.000000167 -0.000000843 38 1 -0.000001526 -0.000000000 -0.000000754 39 1 -0.000001519 -0.000000177 -0.000000697 40 1 0.000000106 -0.000000695 0.000000323 41 1 0.000000098 -0.000000523 0.000000254 42 1 0.000000593 -0.000000821 0.000000631 43 1 -0.000000137 -0.000000968 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000069 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.14D-11 DEPred=-7.65D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.84527314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33105 0.66895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52044 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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0.00000 2.12013 A59 2.08869 0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 -0.00000 0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A77 3.14183 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0.00000 3.04041 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00001 0.00000 0.00001 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00001 0.00000 0.00001 -0.08937 D76 3.02497 0.00000 0.00001 0.00000 0.00001 3.02498 D77 1.25000 0.00000 0.00001 0.00000 0.00001 1.25001 D78 -1.91883 0.00000 0.00001 -0.00000 0.00001 -1.91882 D79 -2.68621 0.00000 0.00001 0.00000 0.00001 -2.68620 D80 0.42814 0.00000 0.00001 0.00000 0.00001 0.42815 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D86 -0.00276 0.00000 -0.00000 -0.00000 -0.00000 -0.00276 D87 -0.00360 0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D88 3.13798 0.00000 0.00000 -0.00000 0.00000 3.13798 D89 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.519504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736406 5.274826 7.320918 2 9 0 -1.123061 7.876805 3.772142 3 9 0 3.835511 9.718890 3.966028 4 8 0 3.139513 5.676842 4.877743 5 1 0 3.375748 5.429608 3.957687 6 7 0 5.315245 7.409273 0.968782 7 7 0 4.492602 6.003543 2.517631 8 7 0 4.995970 7.113673 3.109377 9 7 0 2.017751 7.547257 8.472104 10 7 0 -0.450981 9.375555 15.436295 11 6 0 4.704407 6.230978 1.235741 12 6 0 5.476659 7.937742 2.169071 13 6 0 4.934627 7.259117 4.554442 14 6 0 3.531358 6.986393 5.059807 15 6 0 2.381325 8.044125 4.921558 16 6 0 1.045421 7.519571 4.568120 17 6 0 0.091972 8.346697 4.105600 18 6 0 0.284467 9.777074 4.191893 19 6 0 1.559832 10.217623 4.181945 20 6 0 2.590001 9.395360 4.385764 21 6 0 3.041210 7.614134 6.291961 22 6 0 2.292263 6.927063 7.364079 23 6 0 1.092804 5.481142 8.897048 24 6 0 1.334501 6.743297 9.357975 25 6 0 0.942934 7.293600 10.668788 26 6 0 0.244972 6.523186 11.605689 27 6 0 -0.115650 7.053183 12.831489 28 6 0 0.219776 8.374867 13.142170 29 6 0 0.916682 9.154822 12.215379 30 6 0 1.272170 8.614031 10.991704 31 6 0 -0.151443 8.928564 14.411413 32 1 0 4.408198 5.522844 0.475157 33 1 0 5.924558 8.892982 2.399434 34 1 0 0.838230 6.466237 4.697968 35 1 0 -0.579176 10.397475 4.425267 36 1 0 3.648590 8.419263 6.691399 37 1 0 0.584113 4.666012 9.389180 38 1 0 -0.022988 5.497319 11.381917 39 1 0 -0.656141 6.448247 13.550067 40 1 0 1.176475 10.179091 12.456434 41 1 0 1.811948 9.211812 10.268424 42 1 0 5.280243 8.255152 4.811194 43 1 0 5.595959 6.520723 5.014214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247919 0.000000 3 F 5.950734 5.293231 0.000000 4 O 2.845950 4.922573 4.201641 0.000000 5 H 3.744693 5.124693 4.313860 0.981547 0.000000 6 N 7.596946 7.037698 4.062933 4.797406 4.076061 7 N 5.585626 6.051329 4.041463 2.740020 1.910635 8 N 5.634110 6.201948 2.977863 2.939054 2.486127 9 N 2.562875 5.662415 5.322120 4.204312 5.168032 10 N 9.352004 11.779236 12.249853 11.749687 12.726853 11 C 6.837591 6.565170 4.513865 4.002517 3.133133 12 C 6.900880 6.791896 3.015777 4.232118 3.728768 13 C 4.671126 6.139146 2.757675 2.414654 2.476555 14 C 3.356179 4.910655 2.958953 1.378990 1.913756 15 C 3.720466 3.691866 2.415063 2.486121 2.958652 16 C 3.618597 2.337415 3.603348 2.806553 3.189201 17 C 4.741184 1.344730 3.989546 4.124540 4.394823 18 C 5.671787 2.401738 3.558695 5.043172 5.339600 19 C 5.857950 3.584032 2.339673 4.857800 5.125713 20 C 5.130551 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874386 3.235873 2.400579 3.214484 22 C 1.743768 5.046628 4.660757 2.909081 3.875541 23 C 1.714927 6.075682 7.056621 4.514657 5.441670 24 C 2.543135 6.206930 6.646976 4.946502 5.920775 25 C 3.989144 7.223032 7.692595 6.401177 7.377799 26 C 4.705533 8.066490 9.026013 7.372919 8.336042 27 C 6.079395 9.152322 10.065489 8.703590 9.673169 28 C 6.767377 9.478856 9.953970 9.170876 10.148371 29 C 6.299370 8.779643 8.768667 8.418921 9.386889 30 C 4.984022 7.642167 7.559864 7.035238 8.002686 31 C 8.196883 10.735191 11.208322 10.596932 11.574289 32 H 7.352853 6.856097 5.488256 4.584326 3.633547 33 H 7.406260 7.251612 2.738697 4.923622 4.573789 34 H 3.017623 2.587184 4.483211 2.439542 2.839298 35 H 6.323626 2.660105 4.490082 6.026422 6.367084 36 H 3.733661 5.620051 3.025164 3.327069 4.060254 37 H 2.444614 6.691394 8.094056 5.282510 6.154463 38 H 4.431329 8.048651 9.365099 7.234496 8.165487 39 H 6.775211 9.892756 11.078170 9.497961 10.455023 40 H 7.123122 9.273905 8.908942 9.031076 9.981137 41 H 4.918675 7.252462 6.638684 6.581633 7.521698 42 H 5.266863 6.498083 2.223531 3.351841 3.512730 43 H 4.665758 6.966127 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149523 0.000000 10 N 15.697915 14.237322 13.665222 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431206 12 C 1.321373 2.197951 1.339525 7.200330 14.602173 13 C 3.608930 2.433198 1.453661 4.892777 12.324723 14 C 4.483031 2.890094 2.442431 3.774831 11.368316 15 C 4.963402 3.794776 3.314530 3.603532 10.970613 16 C 5.585588 4.287879 4.230783 4.023343 11.126595 17 C 6.164492 5.232357 5.153833 4.838811 11.390259 18 C 6.426791 5.895006 5.519403 5.128018 11.275578 19 C 5.684573 5.397180 4.753099 5.074053 11.463544 20 C 4.800756 4.314422 3.553019 4.521187 11.461335 21 C 5.792188 4.352713 3.768341 2.409350 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251794 1.377661 6.860226 25 C 10.640516 8.983637 8.579287 2.458656 5.385783 26 C 11.816793 10.045157 9.752332 3.743103 4.826375 27 C 13.051637 11.345192 10.984160 4.878498 3.505835 28 C 13.232065 11.694488 11.183004 5.072195 2.591197 29 C 12.201648 10.805742 10.184603 4.220038 3.506213 30 C 10.874597 9.433755 8.845837 2.835891 4.827376 31 C 14.590999 13.099044 12.550925 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195390 33 H 2.149284 3.226969 2.128905 7.345165 14.520334 34 H 5.902525 4.280466 4.497732 4.099266 11.199904 35 H 7.457937 6.976292 6.602816 5.589692 11.059091 36 H 6.045342 4.895753 4.043623 2.567283 9.705368 37 H 10.040527 8.017697 8.055523 3.346330 7.734263 38 H 11.856883 9.961043 9.810069 4.102910 5.626888 39 H 13.959575 12.182855 11.891054 5.843220 3.488421 40 H 12.520681 11.278817 10.552384 4.848626 3.489105 41 H 10.099781 8.806457 8.111236 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954517 12.124149 43 H 4.151366 2.778092 2.083262 5.080783 12.382864 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611872 1.516224 0.000000 15 C 4.719052 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056301 3.897942 2.589579 1.478079 17 C 5.829829 5.736919 4.983532 3.819727 2.449179 18 C 6.391361 5.868033 5.300523 4.368464 2.816441 19 C 5.870418 4.958937 4.503416 3.885667 2.438437 20 C 4.940310 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616972 2.687316 23 C 8.503032 8.397544 6.064571 4.789232 4.902416 24 C 8.808486 8.382393 6.025023 4.833169 4.740231 25 C 10.210789 9.654779 7.302056 6.185061 5.971843 26 C 11.291934 10.882154 8.500267 7.339173 7.180172 27 C 12.584528 12.072428 9.698309 8.585113 8.353673 28 C 12.902373 12.175171 9.860212 8.844152 8.506477 29 C 11.976985 11.099683 8.855931 7.920910 7.521878 30 C 10.613105 9.796629 7.529125 6.552903 6.196910 31 C 14.298762 13.510448 11.216730 10.236581 9.861770 32 H 1.080594 3.137306 4.464565 4.891814 5.498687 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484129 4.174892 2.766663 2.218302 35 H 7.446410 6.914755 6.345707 5.379090 3.814332 36 H 5.972232 4.901546 2.750712 2.174616 2.208852 37 H 9.268469 9.315106 7.001846 5.728341 5.882284 38 H 11.217460 11.003559 8.619530 7.404039 7.348686 39 H 13.432249 13.013720 10.622404 9.482049 9.285698 40 H 12.407170 11.372997 9.224502 8.393384 7.923642 41 H 9.941884 8.980695 6.798068 5.919337 5.502423 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638891 3.743638 4.085123 3.663988 2.647630 22 C 3.118183 4.180230 4.713446 4.635754 3.879626 23 C 4.785087 5.671952 6.422377 6.699594 6.157466 24 C 4.860955 5.630472 6.082333 6.238029 5.773439 25 C 6.105711 6.701387 6.967883 7.142101 6.826904 26 C 7.152683 7.720100 8.096525 8.395814 8.116395 27 C 8.357563 8.823685 9.067651 9.361385 9.172601 28 C 8.656070 9.037518 9.059681 9.245384 9.128747 29 C 7.821201 8.191565 8.072374 8.128914 8.010039 30 C 6.520099 6.991621 6.968906 7.001934 6.781268 31 C 10.015397 10.325097 10.263946 10.451419 10.404185 32 H 5.661055 6.307461 6.994123 6.625287 5.796125 33 H 5.513206 6.101515 5.983741 4.897229 3.913714 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405508 3.727515 2.718332 37 H 5.621230 6.458008 7.295515 7.673833 7.171087 38 H 7.187408 7.815175 8.373009 8.753638 8.424286 39 H 9.204261 9.662388 9.977036 10.338300 10.159103 40 H 8.325606 8.618019 8.322256 8.283454 8.230918 41 H 5.995391 6.456559 6.291022 6.174176 5.936729 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869721 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478480 10.911175 33 H 5.010082 6.458026 8.786665 8.608778 9.785541 34 H 2.951542 3.071599 4.320589 4.694541 6.028779 35 H 4.933430 5.378247 6.852932 6.430146 7.136695 36 H 1.084755 2.125743 4.475431 3.908260 4.940375 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148381 6.474873 6.207077 7.351750 43 H 3.058583 4.074479 6.036185 6.089156 7.363571 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925682 13.247116 13.642952 12.775553 11.401223 33 H 11.073787 12.194127 12.174537 11.022711 9.774949 34 H 6.933384 8.210271 8.679280 7.984116 6.664266 35 H 8.200476 9.058902 8.984078 8.029173 7.051684 36 H 6.271361 7.330510 7.305558 6.206345 4.917105 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740920 9.748221 8.641297 7.375103 43 H 8.490030 9.696173 9.919922 8.982810 7.668603 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461304 4.166536 0.000000 34 H 10.069435 5.609527 6.086303 0.000000 35 H 10.102662 8.014942 6.976106 4.187844 0.000000 36 H 8.619644 6.899849 4.881128 3.960581 5.188707 37 H 6.628214 9.737433 9.759313 5.031188 7.670942 38 H 4.579060 11.772574 11.295523 6.808500 8.527359 39 H 2.673688 14.051946 13.176454 8.977367 9.943053 40 H 2.673785 13.254270 11.195607 8.607758 8.223725 41 H 4.593419 10.782258 8.884606 6.286199 6.423843 42 H 11.050833 5.198768 2.576540 4.790044 6.250703 43 H 11.275535 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514904 6.336639 4.950988 4.298106 0.000000 41 H 4.098353 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882809 10.717904 8.887753 43 H 3.195255 6.906437 8.553804 10.580869 9.396922 41 42 43 41 H 0.000000 42 H 6.536485 0.000000 43 H 7.011949 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203067 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4818148917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000014 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2275 1824. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000131 -0.000000549 2 9 0.000000606 0.000001883 -0.000000511 3 9 0.000001307 -0.000000073 0.000000733 4 8 -0.000000413 0.000000023 -0.000000208 5 1 -0.000000363 0.000000090 -0.000000225 6 7 0.000000905 -0.000000131 0.000000529 7 7 0.000000073 -0.000000114 0.000000062 8 7 0.000000406 -0.000000340 0.000000398 9 7 -0.000000196 -0.000000282 -0.000000056 10 7 -0.000000606 -0.000000675 -0.000000095 11 6 0.000000450 0.000000140 0.000000109 12 6 0.000000875 -0.000000358 0.000000518 13 6 0.000000215 -0.000000632 0.000000404 14 6 0.000000049 -0.000000195 0.000000137 15 6 0.000000449 0.000000363 0.000000139 16 6 0.000000352 0.000000897 -0.000000161 17 6 0.000000811 0.000001384 -0.000000175 18 6 0.000001302 0.000001233 0.000000082 19 6 0.000001482 0.000000757 0.000000393 20 6 0.000001116 0.000000291 0.000000442 21 6 0.000000105 -0.000000237 0.000000157 22 6 -0.000000328 -0.000000123 -0.000000127 23 6 -0.000001183 0.000000028 -0.000000593 24 6 -0.000000734 -0.000000137 -0.000000269 25 6 -0.000000741 -0.000000240 -0.000000253 26 6 -0.000001194 -0.000000149 -0.000000540 27 6 -0.000001172 -0.000000319 -0.000000489 28 6 -0.000000662 -0.000000475 -0.000000193 29 6 -0.000000186 -0.000000522 0.000000065 30 6 -0.000000263 -0.000000454 0.000000042 31 6 -0.000000760 -0.000000469 0.000000017 32 1 0.000000245 0.000000364 -0.000000024 33 1 0.000001227 -0.000000600 0.000000865 34 1 -0.000000084 0.000000968 -0.000000432 35 1 0.000001499 0.000001575 0.000000073 36 1 0.000000345 -0.000000550 0.000000391 37 1 -0.000001565 0.000000136 -0.000000823 38 1 -0.000001562 0.000000000 -0.000000766 39 1 -0.000001521 -0.000000183 -0.000000665 40 1 0.000000141 -0.000000691 0.000000362 41 1 0.000000090 -0.000000515 0.000000261 42 1 0.000000602 -0.000000811 0.000000630 43 1 -0.000000110 -0.000000987 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000063 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= 4.55D-12 DEPred=-1.52D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.18544500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49101 0.50899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 -0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08937 -0.00000 -0.00001 -0.00000 -0.00001 -0.08938 D76 3.02498 -0.00000 -0.00001 -0.00000 -0.00001 3.02497 D77 1.25001 -0.00000 -0.00001 -0.00000 -0.00001 1.25001 D78 -1.91882 -0.00000 -0.00001 -0.00000 -0.00001 -1.91883 D79 -2.68620 -0.00000 -0.00001 -0.00000 -0.00001 -2.68621 D80 0.42815 -0.00000 -0.00001 -0.00000 -0.00001 0.42815 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D86 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D87 -0.00360 -0.00000 0.00000 0.00000 0.00000 -0.00360 D88 3.13798 -0.00000 -0.00000 0.00000 0.00000 3.13798 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.372020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736386 5.274833 7.320912 2 9 0 -1.123059 7.876798 3.772116 3 9 0 3.835508 9.718892 3.966030 4 8 0 3.139510 5.676844 4.877745 5 1 0 3.375750 5.429608 3.957691 6 7 0 5.315255 7.409271 0.968790 7 7 0 4.492611 6.003541 2.517639 8 7 0 4.995973 7.113674 3.109384 9 7 0 2.017743 7.547260 8.472104 10 7 0 -0.450954 9.375546 15.436310 11 6 0 4.704420 6.230975 1.235749 12 6 0 5.476663 7.937743 2.169078 13 6 0 4.934624 7.259120 4.554449 14 6 0 3.531353 6.986396 5.059809 15 6 0 2.381320 8.044126 4.921553 16 6 0 1.045418 7.519570 4.568108 17 6 0 0.091971 8.346693 4.105580 18 6 0 0.284463 9.777070 4.191871 19 6 0 1.559827 10.217622 4.181931 20 6 0 2.589996 9.395361 4.385758 21 6 0 3.041199 7.614138 6.291960 22 6 0 2.292251 6.927068 7.364076 23 6 0 1.092788 5.481148 8.897043 24 6 0 1.334492 6.743301 9.357974 25 6 0 0.942932 7.293600 10.668790 26 6 0 0.244973 6.523186 11.605692 27 6 0 -0.115642 7.053180 12.831495 28 6 0 0.219789 8.374863 13.142179 29 6 0 0.916692 9.154819 12.215386 30 6 0 1.272173 8.614031 10.991708 31 6 0 -0.151422 8.928557 14.411426 32 1 0 4.408216 5.522838 0.475165 33 1 0 5.924558 8.892985 2.399441 34 1 0 0.838228 6.466235 4.697957 35 1 0 -0.579183 10.397471 4.425239 36 1 0 3.648576 8.419269 6.691399 37 1 0 0.584094 4.666019 9.389174 38 1 0 -0.022991 5.497321 11.381919 39 1 0 -0.656131 6.448244 13.550075 40 1 0 1.176488 10.179087 12.456443 41 1 0 1.811948 9.211812 10.268427 42 1 0 5.280238 8.255156 4.811201 43 1 0 5.595955 6.520728 5.014225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247914 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037692 4.062936 4.797405 4.076061 7 N 5.585627 6.051327 4.041467 2.740021 1.910635 8 N 5.634112 6.201945 2.977865 2.939053 2.486126 9 N 2.562875 5.662431 5.322120 4.204312 5.168032 10 N 9.352004 11.779278 12.249856 11.749686 12.726852 11 C 6.837591 6.565166 4.513869 4.002516 3.133133 12 C 6.900881 6.791890 3.015778 4.232118 3.728768 13 C 4.671128 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958653 16 C 3.618592 2.337415 3.603349 2.806552 3.189200 17 C 4.741179 1.344730 3.989546 4.124539 4.394822 18 C 5.671783 2.401738 3.558695 5.043171 5.339600 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514657 5.441670 24 C 2.543135 6.206946 6.646976 4.946501 5.920775 25 C 3.989144 7.223057 7.692595 6.401176 7.377799 26 C 4.705533 8.066517 9.026014 7.372918 8.336042 27 C 6.079395 9.152355 10.065490 8.703589 9.673169 28 C 6.767377 9.478892 9.953971 9.170875 10.148370 29 C 6.299370 8.779677 8.768668 8.418919 9.386889 30 C 4.984022 7.642196 7.559865 7.035237 8.002686 31 C 8.196883 10.735231 11.208324 10.596931 11.574288 32 H 7.352852 6.856094 5.488261 4.584326 3.633547 33 H 7.406260 7.251606 2.738696 4.923621 4.573789 34 H 3.017618 2.587183 4.483211 2.439541 2.839297 35 H 6.323622 2.660106 4.490082 6.026421 6.367084 36 H 3.733663 5.620053 3.025161 3.327068 4.060254 37 H 2.444614 6.691399 8.094054 5.282510 6.154464 38 H 4.431330 8.048675 9.365100 7.234495 8.165487 39 H 6.775211 9.892789 11.078171 9.497960 10.455023 40 H 7.123122 9.273942 8.908944 9.031075 9.981136 41 H 4.918674 7.252489 6.638685 6.581632 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665762 6.966126 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149522 0.000000 10 N 15.697915 14.237321 13.665218 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483030 2.890095 2.442431 3.774830 11.368315 15 C 4.963401 3.794778 3.314530 3.603537 10.970623 16 C 5.585586 4.287880 4.230782 4.023353 11.126616 17 C 6.164487 5.232356 5.153831 4.838825 11.390292 18 C 6.426787 5.895006 5.519401 5.128032 11.275614 19 C 5.684571 5.397181 4.753099 5.074062 11.463568 20 C 4.800756 4.314424 3.553020 4.521192 11.461347 21 C 5.792187 4.352714 3.768341 2.409350 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247654 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051636 11.345192 10.984157 4.878498 3.505835 28 C 13.232064 11.694487 11.183000 5.072195 2.591197 29 C 12.201648 10.805741 10.184600 4.220037 3.506213 30 C 10.874596 9.433755 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902522 4.280466 4.497731 4.099275 11.199924 35 H 7.457933 6.976292 6.602814 5.589709 11.059135 36 H 6.045342 4.895754 4.043623 2.567280 9.705364 37 H 10.040527 8.017697 8.055523 3.346330 7.734263 38 H 11.856883 9.961043 9.810068 4.102910 5.626888 39 H 13.959575 12.182854 11.891051 5.843220 3.488421 40 H 12.520680 11.278815 10.552380 4.848626 3.489105 41 H 10.099780 8.806456 8.111233 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954514 12.124140 43 H 4.151366 2.778091 2.083262 5.080777 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478079 17 C 5.829827 5.736914 4.983531 3.819726 2.449179 18 C 6.391360 5.868029 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503032 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025021 4.833169 4.740235 25 C 10.210790 9.654777 7.302051 6.185060 5.971849 26 C 11.291934 10.882152 8.500262 7.339173 7.180178 27 C 12.584528 12.072426 9.698303 8.585112 8.353680 28 C 12.902373 12.175168 9.860205 8.844151 8.506485 29 C 11.976985 11.099680 8.855925 7.920909 7.521886 30 C 10.613106 9.796627 7.529119 6.552902 6.196917 31 C 14.298763 13.510445 11.216723 10.236580 9.861779 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484126 4.174892 2.766663 2.218302 35 H 7.446408 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003558 8.619526 7.404038 7.348691 39 H 13.432250 13.013717 10.622398 9.482049 9.285706 40 H 12.407170 11.372994 9.224494 8.393382 7.923651 41 H 9.941884 8.980693 6.798062 5.919336 5.502430 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663988 2.647630 22 C 3.118187 4.180235 4.713450 4.635757 3.879627 23 C 4.785090 5.671957 6.422381 6.699597 6.157466 24 C 4.860964 5.630485 6.082346 6.238037 5.773443 25 C 6.105725 6.701407 6.967903 7.142115 6.826910 26 C 7.152697 7.720121 8.096547 8.395828 8.116402 27 C 8.357580 8.823711 9.067677 9.361402 9.172610 28 C 8.656088 9.037546 9.059711 9.245405 9.128757 29 C 7.821219 8.191592 8.072404 8.128935 8.010049 30 C 6.520114 6.991645 6.968932 7.001951 6.781277 31 C 10.015416 10.325128 10.263979 10.451442 10.404196 32 H 5.661054 6.307459 6.994122 6.625287 5.796127 33 H 5.513202 6.101510 5.983736 4.897225 3.913712 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718331 37 H 5.621232 6.458011 7.295518 7.673835 7.171087 38 H 7.187420 7.815193 8.373026 8.753650 8.424292 39 H 9.204278 9.662414 9.977062 10.338317 10.159111 40 H 8.325625 8.618048 8.322288 8.283477 8.230929 41 H 5.995406 6.456581 6.291046 6.174193 5.936737 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458025 8.786664 8.608776 9.785538 34 H 2.951543 3.071602 4.320593 4.694550 6.028792 35 H 4.933432 5.378252 6.852938 6.430162 7.136720 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148381 6.474873 6.207074 7.351746 43 H 3.058583 4.074478 6.036184 6.089151 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073784 12.194124 12.174533 11.022706 9.774945 34 H 6.933397 8.210287 8.679297 7.984132 6.664280 35 H 8.200502 9.058935 8.984116 8.029211 7.051716 36 H 6.271358 7.330507 7.305554 6.206340 4.917102 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632423 9.740913 9.748214 8.641290 7.375097 43 H 8.490021 9.696162 9.919909 8.982797 7.668592 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069454 5.609526 6.086300 0.000000 35 H 10.102704 8.014941 6.976101 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188710 37 H 6.628214 9.737433 9.759312 5.031191 7.670946 38 H 4.579060 11.772575 11.295521 6.808512 8.527381 39 H 2.673688 14.051948 13.176451 8.977384 9.943086 40 H 2.673785 13.254273 11.195602 8.607775 8.223766 41 H 4.593419 10.782260 8.884602 6.286212 6.423873 42 H 11.050825 5.198768 2.576540 4.790043 6.250704 43 H 11.275521 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334080 4.693354 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098349 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882806 10.717897 8.887744 43 H 3.195255 6.906437 8.553797 10.580858 9.396908 41 42 43 41 H 0.000000 42 H 6.536478 0.000000 43 H 7.011938 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813955661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2864 936. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000944 0.000000079 -0.000000508 2 9 0.000000573 0.000001902 -0.000000468 3 9 0.000001366 -0.000000074 0.000000640 4 8 -0.000000422 0.000000006 -0.000000227 5 1 -0.000000385 0.000000107 -0.000000215 6 7 0.000000883 -0.000000055 0.000000473 7 7 0.000000060 -0.000000067 0.000000065 8 7 0.000000445 -0.000000361 0.000000331 9 7 -0.000000294 -0.000000242 -0.000000057 10 7 -0.000000725 -0.000000581 -0.000000010 11 6 0.000000350 0.000000090 0.000000142 12 6 0.000000938 -0.000000381 0.000000623 13 6 0.000000285 -0.000000634 0.000000399 14 6 0.000000023 -0.000000184 0.000000109 15 6 0.000000478 0.000000246 0.000000064 16 6 0.000000375 0.000000894 -0.000000195 17 6 0.000000824 0.000001349 -0.000000151 18 6 0.000001287 0.000001263 0.000000161 19 6 0.000001427 0.000000876 0.000000393 20 6 0.000001102 0.000000246 0.000000460 21 6 0.000000105 -0.000000242 0.000000164 22 6 -0.000000325 -0.000000129 -0.000000104 23 6 -0.000001133 0.000000018 -0.000000585 24 6 -0.000000729 -0.000000127 -0.000000299 25 6 -0.000000712 -0.000000255 -0.000000254 26 6 -0.000001174 -0.000000171 -0.000000507 27 6 -0.000001173 -0.000000214 -0.000000454 28 6 -0.000000718 -0.000000425 -0.000000136 29 6 -0.000000267 -0.000000553 0.000000132 30 6 -0.000000248 -0.000000435 0.000000065 31 6 -0.000000622 -0.000000631 -0.000000252 32 1 0.000000214 0.000000376 -0.000000038 33 1 0.000001241 -0.000000623 0.000000860 34 1 -0.000000077 0.000000993 -0.000000435 35 1 0.000001515 0.000001555 0.000000110 36 1 0.000000367 -0.000000542 0.000000403 37 1 -0.000001555 0.000000131 -0.000000820 38 1 -0.000001541 -0.000000015 -0.000000759 39 1 -0.000001526 -0.000000183 -0.000000690 40 1 0.000000122 -0.000000696 0.000000335 41 1 0.000000105 -0.000000518 0.000000263 42 1 0.000000601 -0.000000820 0.000000631 43 1 -0.000000115 -0.000000977 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000651 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 0.000000038 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.09D-12 DEPred=-1.37D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.89528956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 -0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52043 R32 2.79170 -0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A25 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 -0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 -0.00000 0.00000 -0.00000 -0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 0.00000 0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A39 2.17162 -0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 -0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 -0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 -0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 -0.00000 0.00000 -0.00000 -0.00000 2.14608 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 -0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 -0.00000 0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14182 D1 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00910 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12495 D3 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 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0.00001 1.18544 D23 2.25208 0.00000 0.00000 0.00001 0.00001 2.25209 D24 0.09517 0.00000 0.00000 0.00001 0.00001 0.09517 D25 -1.97489 0.00000 0.00000 0.00001 0.00001 -1.97488 D26 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 0.00000 0.00000 0.00001 0.00001 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 0.00000 0.00000 0.00000 2.45000 D42 -0.07580 -0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 -0.00001 -0.00001 0.10076 D44 2.67440 0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00001 -0.00001 -2.36221 D46 0.21143 0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00001 -0.00001 -2.85104 D48 0.30502 -0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00000 -0.00000 -0.25558 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 -0.00000 0.00000 -0.00001 -0.00001 2.32409 D52 -0.80304 -0.00000 0.00000 -0.00000 -0.00000 -0.80304 D53 0.02729 0.00000 0.00000 0.00001 0.00001 0.02729 D54 3.04040 0.00000 0.00000 0.00001 0.00001 3.04041 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00001 0.00001 1.18739 D58 -2.08269 0.00000 0.00000 0.00001 0.00001 -2.08268 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08938 0.00000 0.00000 0.00003 0.00003 -0.08935 D76 3.02497 0.00000 0.00000 0.00003 0.00003 3.02500 D77 1.25001 0.00000 0.00000 0.00003 0.00003 1.25003 D78 -1.91883 0.00000 0.00000 0.00003 0.00003 -1.91880 D79 -2.68621 0.00000 0.00000 0.00003 0.00003 -2.68618 D80 0.42815 0.00000 0.00000 0.00003 0.00003 0.42817 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13885 -0.00000 0.00000 -0.00002 -0.00002 3.13883 D86 -0.00276 -0.00000 0.00000 -0.00002 -0.00002 -0.00278 D87 -0.00360 0.00000 0.00000 -0.00002 -0.00002 -0.00361 D88 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13797 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.365909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736448 5.274810 7.320932 2 9 0 -1.123064 7.876816 3.772193 3 9 0 3.835515 9.718885 3.966024 4 8 0 3.139519 5.676837 4.877739 5 1 0 3.375745 5.429607 3.957680 6 7 0 5.315222 7.409279 0.968766 7 7 0 4.492584 6.003547 2.517617 8 7 0 4.995963 7.113672 3.109362 9 7 0 2.017766 7.547252 8.472106 10 7 0 -0.451039 9.375576 15.436263 11 6 0 4.704379 6.230986 1.235725 12 6 0 5.476650 7.937742 2.169055 13 6 0 4.934633 7.259111 4.554429 14 6 0 3.531368 6.986387 5.059805 15 6 0 2.381337 8.044122 4.921568 16 6 0 1.045427 7.519573 4.568143 17 6 0 0.091975 8.346702 4.105638 18 6 0 0.284474 9.777079 4.191935 19 6 0 1.559841 10.217625 4.181973 20 6 0 2.590010 9.395357 4.385775 21 6 0 3.041231 7.614126 6.291965 22 6 0 2.292288 6.927054 7.364085 23 6 0 1.092840 5.481129 8.897058 24 6 0 1.334520 6.743290 9.357978 25 6 0 0.942940 7.293597 10.668785 26 6 0 0.244966 6.523188 11.605681 27 6 0 -0.115672 7.053190 12.831473 28 6 0 0.219751 8.374876 13.142153 29 6 0 0.916669 9.154826 12.215367 30 6 0 1.272172 8.614030 10.991699 31 6 0 -0.151486 8.928579 14.411388 32 1 0 4.408159 5.522857 0.475141 33 1 0 5.924557 8.892978 2.399418 34 1 0 0.838235 6.466238 4.697990 35 1 0 -0.579164 10.397481 4.425322 36 1 0 3.648615 8.419253 6.691401 37 1 0 0.584156 4.665996 9.389194 38 1 0 -0.022993 5.497321 11.381909 39 1 0 -0.656173 6.448258 13.550047 40 1 0 1.176458 10.179097 12.456421 41 1 0 1.811959 9.211808 10.268424 42 1 0 5.280253 8.255144 4.811181 43 1 0 5.595968 6.520714 5.014192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247932 0.000000 3 F 5.950739 5.293231 0.000000 4 O 2.845949 4.922576 4.201641 0.000000 5 H 3.744692 5.124697 4.313857 0.981547 0.000000 6 N 7.596946 7.037707 4.062926 4.797406 4.076062 7 N 5.585623 6.051330 4.041455 2.740019 1.910634 8 N 5.634108 6.201953 2.977859 2.939054 2.486127 9 N 2.562875 5.662384 5.322121 4.204313 5.168033 10 N 9.352004 11.779152 12.249849 11.749689 12.726854 11 C 6.837589 6.565174 4.513856 4.002516 3.133132 12 C 6.900880 6.791906 3.015774 4.232120 3.728769 13 C 4.671121 6.139149 2.757675 2.414654 2.476555 14 C 3.356178 4.910656 2.958953 1.378990 1.913756 15 C 3.720472 3.691866 2.415063 2.486121 2.958651 16 C 3.618607 2.337415 3.603348 2.806554 3.189201 17 C 4.741195 1.344730 3.989545 4.124542 4.394825 18 C 5.671797 2.401738 3.558695 5.043173 5.339601 19 C 5.857958 3.584031 2.339673 4.857801 5.125713 20 C 5.130558 4.058247 1.353567 3.790961 4.065443 21 C 2.869430 4.874383 3.235877 2.400579 3.214484 22 C 1.743768 5.046619 4.660761 2.909082 3.875541 23 C 1.714927 6.075671 7.056624 4.514657 5.441669 24 C 2.543135 6.206899 6.646978 4.946502 5.920775 25 C 3.989144 7.222983 7.692595 6.401178 7.377799 26 C 4.705533 8.066433 9.026011 7.372920 8.336043 27 C 6.079395 9.152254 10.065486 8.703591 9.673170 28 C 6.767377 9.478784 9.953967 9.170878 10.148371 29 C 6.299370 8.779579 8.768665 8.418923 9.386890 30 C 4.984022 7.642114 7.559864 7.035240 8.002687 31 C 8.196883 10.735112 11.208318 10.596934 11.574289 32 H 7.352851 6.856100 5.488245 4.584324 3.633546 33 H 7.406260 7.251624 2.738699 4.923624 4.573791 34 H 3.017634 2.587184 4.483210 2.439544 2.839299 35 H 6.323636 2.660105 4.490082 6.026423 6.367085 36 H 3.733659 5.620047 3.025170 3.327069 4.060254 37 H 2.444614 6.691387 8.094059 5.282509 6.154463 38 H 4.431329 8.048598 9.365097 7.234496 8.165487 39 H 6.775211 9.892684 11.078166 9.497963 10.455023 40 H 7.123122 9.273840 8.908941 9.031078 9.981138 41 H 4.918675 7.252418 6.638686 6.581635 7.521699 42 H 5.266858 6.498084 2.223532 3.351841 3.512731 43 H 4.665749 6.966129 3.798177 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197095 6.630512 6.149526 0.000000 10 N 15.697916 14.237324 13.665230 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431204 12 C 1.321373 2.197951 1.339525 7.200334 14.602180 13 C 3.608930 2.433198 1.453661 4.892784 12.324739 14 C 4.483031 2.890092 2.442431 3.774832 11.368319 15 C 4.963401 3.794771 3.314528 3.603524 10.970594 16 C 5.585591 4.287876 4.230784 4.023324 11.126553 17 C 6.164498 5.232356 5.153836 4.838784 11.390194 18 C 6.426797 5.895004 5.519404 5.127991 11.275509 19 C 5.684575 5.397176 4.753099 5.074035 11.463496 20 C 4.800754 4.314415 3.553017 4.521179 11.461311 21 C 5.792188 4.352711 3.768340 2.409350 9.945695 22 C 7.090188 5.402075 5.044537 1.299122 8.870241 23 C 9.187170 7.247652 7.169170 2.303245 7.766047 24 C 9.309587 7.570412 7.251796 1.377661 6.860226 25 C 10.640517 8.983637 8.579291 2.458656 5.385783 26 C 11.816794 10.045158 9.752337 3.743103 4.826375 27 C 13.051637 11.345193 10.984167 4.878498 3.505835 28 C 13.232065 11.694489 11.183011 5.072195 2.591197 29 C 12.201649 10.805744 10.184610 4.220038 3.506212 30 C 10.874598 9.433756 8.845843 2.835891 4.827375 31 C 14.591000 13.099046 12.550933 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588574 16.195383 33 H 2.149283 3.226969 2.128905 7.345170 14.520345 34 H 5.902529 4.280464 4.497734 4.099247 11.199865 35 H 7.457944 6.976290 6.602817 5.589661 11.059002 36 H 6.045343 4.895752 4.043623 2.567288 9.705376 37 H 10.040527 8.017695 8.055523 3.346330 7.734262 38 H 11.856883 9.961043 9.810074 4.102910 5.626888 39 H 13.959576 12.182856 11.891060 5.843220 3.488421 40 H 12.520682 11.278818 10.552391 4.848627 3.489104 41 H 10.099782 8.806458 8.111240 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954524 12.124168 43 H 4.151366 2.778094 2.083263 5.080794 12.382895 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611873 1.516224 0.000000 15 C 4.719049 4.143501 2.696360 1.568593 0.000000 16 C 5.114039 5.056305 3.897943 2.589579 1.478079 17 C 5.829831 5.736926 4.983534 3.819727 2.449178 18 C 6.391362 5.868039 5.300523 4.368464 2.816441 19 C 5.870416 4.958941 4.503416 3.885667 2.438437 20 C 4.940305 3.920610 3.176359 2.672753 1.468488 21 C 5.499518 4.799414 2.594232 1.467143 1.580615 22 C 6.622649 6.176567 3.871229 2.616973 2.687315 23 C 8.503030 8.397545 6.064572 4.789231 4.902416 24 C 8.808484 8.382396 6.025029 4.833170 4.740224 25 C 10.210787 9.654784 7.302065 6.185062 5.971832 26 C 11.291932 10.882159 8.500277 7.339175 7.180159 27 C 12.584526 12.072433 9.698322 8.585115 8.353658 28 C 12.902371 12.175177 9.860226 8.844154 8.506461 29 C 11.976983 11.099689 8.855944 7.920912 7.521863 30 C 10.613104 9.796634 7.529135 6.552905 6.196898 31 C 14.298760 13.510455 11.216746 10.236583 9.861752 32 H 1.080594 3.137306 4.464565 4.891812 5.498681 33 H 3.151066 1.079891 2.879851 4.054639 4.431275 34 H 5.195160 5.484134 4.174893 2.766664 2.218302 35 H 7.446411 6.914762 6.345707 5.379090 3.814332 36 H 5.972231 4.901548 2.750713 2.174616 2.208852 37 H 9.268467 9.315107 7.001846 5.728340 5.882285 38 H 11.217458 11.003563 8.619539 7.404040 7.348674 39 H 13.432247 13.013725 10.622417 9.482051 9.285683 40 H 12.407168 11.373004 9.224515 8.393386 7.923627 41 H 9.941883 8.980700 6.798078 5.919339 5.502413 42 H 4.148823 2.668360 1.085107 2.174893 2.908682 43 H 3.893031 3.180724 1.092692 2.116956 3.558539 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638889 3.743635 4.085120 3.663986 2.647630 22 C 3.118178 4.180222 4.713438 4.635750 3.879625 23 C 4.785082 5.671944 6.422370 6.699591 6.157465 24 C 4.860937 5.630447 6.082309 6.238013 5.773432 25 C 6.105686 6.701348 6.967844 7.142075 6.826891 26 C 7.152654 7.720055 8.096481 8.395785 8.116380 27 C 8.357529 8.823633 9.067597 9.361349 9.172583 28 C 8.656034 9.037462 9.059623 9.245344 9.128727 29 C 7.821168 8.191514 8.072319 8.128877 8.010021 30 C 6.520071 6.991579 6.968861 7.001903 6.781254 31 C 10.015357 10.325035 10.263881 10.451374 10.404163 32 H 5.661052 6.307460 6.994122 6.625282 5.796118 33 H 5.513213 6.101525 5.983751 4.897237 3.913720 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324075 36 H 3.477677 4.397854 4.405504 3.727513 2.718333 37 H 5.621228 6.458003 7.295511 7.673832 7.171088 38 H 7.187380 7.815134 8.372968 8.753612 8.424272 39 H 9.204225 9.662333 9.976980 10.338262 10.159084 40 H 8.325574 8.617967 8.322199 8.283415 8.230899 41 H 5.995368 6.456522 6.290982 6.174149 5.936717 42 H 4.305100 5.236832 5.259045 4.253082 2.952705 43 H 4.680182 5.869722 6.284264 5.536249 4.206455 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102854 4.727132 3.023477 2.507537 1.399454 27 C 7.283259 5.975493 4.405848 3.776806 2.419851 28 C 7.447454 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512735 4.953611 3.762284 2.420079 30 C 5.120243 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702688 4.228240 32 H 6.330666 7.342086 9.051065 9.478476 10.911170 33 H 5.010084 6.458029 8.786668 8.608783 9.785548 34 H 2.951540 3.071593 4.320583 4.694523 6.028754 35 H 4.933425 5.378237 6.852922 6.430117 7.136646 36 H 1.084755 2.125743 4.475431 3.908263 4.940381 37 H 4.931685 3.482982 1.079536 2.208885 2.944548 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228597 6.869410 5.064059 4.650091 3.401975 40 H 6.932314 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148383 6.474874 6.207083 7.351760 43 H 3.058583 4.074482 6.036187 6.089167 7.363588 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925676 13.247110 13.642946 12.775548 11.401218 33 H 11.073794 12.194136 12.174547 11.022720 9.774957 34 H 6.933354 8.210237 8.679246 7.984085 6.664239 35 H 8.200420 9.058835 8.984004 8.029104 7.051628 36 H 6.271366 7.330517 7.305565 6.206352 4.917112 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632440 9.740934 9.748236 8.641312 7.375115 43 H 8.490050 9.696197 9.919948 8.982834 7.668622 31 32 33 34 35 31 C 0.000000 32 H 15.053515 0.000000 33 H 13.461314 4.166536 0.000000 34 H 10.069398 5.609526 6.086309 0.000000 35 H 10.102579 8.014942 6.976116 4.187844 0.000000 36 H 8.619652 6.899848 4.881131 3.960579 5.188701 37 H 6.628214 9.737430 9.759314 5.031185 7.670936 38 H 4.579060 11.772568 11.295529 6.808472 8.527309 39 H 2.673688 14.051939 13.176463 8.977332 9.942983 40 H 2.673785 13.254265 11.195617 8.607727 8.223652 41 H 4.593418 10.782254 8.884613 6.286177 6.423794 42 H 11.050850 5.198768 2.576540 4.790044 6.250701 43 H 11.275563 4.796832 3.545793 4.768540 7.314940 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634701 2.242910 0.000000 39 H 8.334090 4.693354 2.450718 0.000000 40 H 6.514912 6.336638 4.950988 4.298106 0.000000 41 H 4.098359 4.790089 4.290025 4.949539 2.475246 42 H 2.494875 7.476197 8.882819 10.717918 8.887768 43 H 3.195255 6.906437 8.553822 10.580894 9.396946 41 42 43 41 H 0.000000 42 H 6.536495 0.000000 43 H 7.011965 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203079 0.0637710 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4826717943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000045 -0.000025 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2457 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1765 1227. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000135 -0.000000543 2 9 0.000000609 0.000001873 -0.000000498 3 9 0.000001342 -0.000000065 0.000000681 4 8 -0.000000459 0.000000042 -0.000000154 5 1 -0.000000364 0.000000108 -0.000000240 6 7 0.000000895 -0.000000132 0.000000510 7 7 0.000000115 -0.000000092 -0.000000029 8 7 0.000000481 -0.000000315 0.000000407 9 7 -0.000000234 -0.000000293 -0.000000053 10 7 -0.000000539 -0.000000825 -0.000000412 11 6 0.000000347 0.000000037 0.000000120 12 6 0.000000875 -0.000000331 0.000000635 13 6 0.000000142 -0.000000630 0.000000405 14 6 0.000000118 -0.000000145 0.000000111 15 6 0.000000410 0.000000209 0.000000211 16 6 0.000000316 0.000000918 -0.000000207 17 6 0.000000777 0.000001438 -0.000000186 18 6 0.000001256 0.000001201 0.000000079 19 6 0.000001414 0.000000778 0.000000378 20 6 0.000001197 0.000000400 0.000000490 21 6 0.000000175 -0.000000259 0.000000129 22 6 -0.000000392 -0.000000118 -0.000000134 23 6 -0.000001185 0.000000070 -0.000000596 24 6 -0.000000721 -0.000000148 -0.000000279 25 6 -0.000000748 -0.000000236 -0.000000250 26 6 -0.000001171 -0.000000129 -0.000000550 27 6 -0.000001145 -0.000000271 -0.000000501 28 6 -0.000000689 -0.000000495 -0.000000168 29 6 -0.000000217 -0.000000535 0.000000074 30 6 -0.000000272 -0.000000490 0.000000036 31 6 -0.000000816 -0.000000301 0.000000316 32 1 0.000000254 0.000000365 -0.000000053 33 1 0.000001247 -0.000000589 0.000000860 34 1 -0.000000087 0.000000909 -0.000000432 35 1 0.000001529 0.000001572 0.000000100 36 1 0.000000391 -0.000000538 0.000000392 37 1 -0.000001546 0.000000124 -0.000000813 38 1 -0.000001549 -0.000000031 -0.000000766 39 1 -0.000001510 -0.000000194 -0.000000656 40 1 0.000000129 -0.000000686 0.000000356 41 1 0.000000092 -0.000000502 0.000000249 42 1 0.000000612 -0.000000818 0.000000643 43 1 -0.000000088 -0.000001011 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000057 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= 2.27D-12 DEPred=-1.37D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.06802633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418910D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 -0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 -0.00000 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2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00910 -0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 -0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 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1.18543 D23 2.25209 -0.00000 0.00000 -0.00000 -0.00000 2.25209 D24 0.09517 -0.00000 0.00000 -0.00000 -0.00000 0.09517 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 -0.00000 -1.34851 D32 -2.65711 -0.00000 0.00000 -0.00000 -0.00000 -2.65711 D33 -3.01778 0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86129 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55269 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.45000 0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 0.00000 -0.00000 -0.00000 -0.07579 D43 0.10076 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36221 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85104 0.00000 0.00000 0.00001 0.00001 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25558 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32409 0.00000 0.00000 0.00001 0.00001 2.32410 D52 -0.80304 0.00000 0.00000 0.00000 0.00000 -0.80304 D53 0.02729 0.00000 0.00000 -0.00001 -0.00001 0.02728 D54 3.04041 -0.00000 0.00000 -0.00001 -0.00001 3.04040 D55 -2.52422 0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18739 -0.00000 0.00000 -0.00001 -0.00001 1.18738 D58 -2.08268 -0.00000 0.00000 -0.00001 -0.00001 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00001 -0.00001 -2.56737 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08935 -0.00000 0.00000 -0.00003 -0.00003 -0.08939 D76 3.02500 -0.00000 0.00000 -0.00004 -0.00004 3.02497 D77 1.25003 -0.00000 0.00000 -0.00003 -0.00003 1.25000 D78 -1.91880 -0.00000 0.00000 -0.00003 -0.00003 -1.91883 D79 -2.68618 -0.00000 0.00000 -0.00003 -0.00003 -2.68621 D80 0.42817 -0.00000 0.00000 -0.00003 -0.00003 0.42814 D81 0.00521 0.00000 0.00000 0.00001 0.00001 0.00521 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13970 -0.00000 0.00000 0.00001 0.00001 3.13970 D84 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00108 D85 3.13883 0.00000 0.00000 0.00008 0.00008 3.13891 D86 -0.00278 0.00000 0.00000 0.00008 0.00008 -0.00270 D87 -0.00361 0.00000 0.00000 0.00008 0.00008 -0.00353 D88 3.13797 -0.00000 0.00000 0.00008 0.00008 3.13805 D89 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.172076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736358 5.274839 7.320902 2 9 0 -1.123056 7.876825 3.772106 3 9 0 3.835523 9.718888 3.966037 4 8 0 3.139496 5.676843 4.877741 5 1 0 3.375736 5.429608 3.957687 6 7 0 5.315270 7.409264 0.968796 7 7 0 4.492607 6.003537 2.517638 8 7 0 4.995974 7.113666 3.109388 9 7 0 2.017738 7.547258 8.472103 10 7 0 -0.450939 9.375540 15.436317 11 6 0 4.704425 6.230971 1.235750 12 6 0 5.476675 7.937732 2.169087 13 6 0 4.934621 7.259108 4.554453 14 6 0 3.531348 6.986392 5.059808 15 6 0 2.381321 8.044130 4.921552 16 6 0 1.045417 7.519582 4.568104 17 6 0 0.091977 8.346712 4.105574 18 6 0 0.284477 9.777088 4.191868 19 6 0 1.559844 10.217632 4.181931 20 6 0 2.590007 9.395364 4.385760 21 6 0 3.041195 7.614135 6.291960 22 6 0 2.292239 6.927068 7.364073 23 6 0 1.092762 5.481154 8.897034 24 6 0 1.334480 6.743302 9.357970 25 6 0 0.942927 7.293600 10.668789 26 6 0 0.245025 6.523165 11.605718 27 6 0 -0.115585 7.053158 12.831522 28 6 0 0.219794 8.374860 13.142182 29 6 0 0.916641 9.154835 12.215364 30 6 0 1.272117 8.614048 10.991684 31 6 0 -0.151412 8.928552 14.411431 32 1 0 4.408220 5.522838 0.475163 33 1 0 5.924576 8.892971 2.399454 34 1 0 0.838221 6.466249 4.697950 35 1 0 -0.579165 10.397493 4.425233 36 1 0 3.648578 8.419260 6.691401 37 1 0 0.584055 4.666029 9.389160 38 1 0 -0.022893 5.497283 11.381965 39 1 0 -0.656028 6.448205 13.550123 40 1 0 1.176398 10.179117 12.456403 41 1 0 1.811850 9.211845 10.268384 42 1 0 5.280241 8.255141 4.811208 43 1 0 5.595946 6.520711 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247907 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201641 0.000000 5 H 3.744694 5.124689 4.313861 0.981546 0.000000 6 N 7.596949 7.037698 4.062938 4.797408 4.076063 7 N 5.585630 6.051327 4.041467 2.740022 1.910637 8 N 5.634113 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662435 5.322119 4.204312 5.168032 10 N 9.352004 11.779292 12.249856 11.749686 12.726852 11 C 6.837594 6.565170 4.513870 4.002519 3.133135 12 C 6.900883 6.791894 3.015780 4.232119 3.728770 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910653 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618587 2.337415 3.603349 2.806552 3.189198 17 C 4.741173 1.344730 3.989546 4.124538 4.394819 18 C 5.671778 2.401738 3.558696 5.043170 5.339597 19 C 5.857944 3.584032 2.339673 4.857800 5.125712 20 C 5.130546 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235871 2.400579 3.214483 22 C 1.743768 5.046633 4.660755 2.909081 3.875541 23 C 1.714926 6.075687 7.056619 4.514658 5.441671 24 C 2.543135 6.206951 6.646975 4.946502 5.920775 25 C 3.989144 7.223065 7.692596 6.401176 7.377799 26 C 4.705532 8.066568 9.026021 7.372917 8.336042 27 C 6.079395 9.152402 10.065496 8.703588 9.673169 28 C 6.767377 9.478903 9.953972 9.170875 10.148371 29 C 6.299370 8.779652 8.768662 8.418921 9.386889 30 C 4.984022 7.642163 7.559857 7.035239 8.002686 31 C 8.196883 10.735244 11.208325 10.596931 11.574289 32 H 7.352857 6.856100 5.488262 4.584329 3.633551 33 H 7.406262 7.251610 2.738698 4.923622 4.573790 34 H 3.017612 2.587183 4.483211 2.439540 2.839295 35 H 6.323617 2.660106 4.490082 6.026421 6.367081 36 H 3.733663 5.620054 3.025160 3.327068 4.060253 37 H 2.444614 6.691392 8.094053 5.282511 6.154464 38 H 4.431329 8.048760 9.365112 7.234493 8.165487 39 H 6.775211 9.892860 11.078181 9.497958 10.455022 40 H 7.123122 9.273891 8.908932 9.031077 9.981137 41 H 4.918675 7.252419 6.638669 6.581635 7.521699 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600940 2.690004 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149521 0.000000 10 N 15.697916 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319026 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892772 12.324711 14 C 4.483032 2.890096 2.442431 3.774830 11.368314 15 C 4.963405 3.794779 3.314530 3.603538 10.970626 16 C 5.585591 4.287881 4.230782 4.023355 11.126622 17 C 6.164493 5.232357 5.153831 4.838828 11.390302 18 C 6.426792 5.895005 5.519401 5.128036 11.275625 19 C 5.684575 5.397181 4.753098 5.074066 11.463576 20 C 4.800759 4.314424 3.553019 4.521193 11.461351 21 C 5.792189 4.352714 3.768340 2.409349 9.945694 22 C 7.090190 5.402079 5.044536 1.299122 8.870241 23 C 9.187172 7.247657 7.169171 2.303245 7.766047 24 C 9.309589 7.570414 7.251792 1.377661 6.860226 25 C 10.640518 8.983638 8.579284 2.458656 5.385783 26 C 11.816795 10.045156 9.752324 3.743103 4.826375 27 C 13.051639 11.345191 10.984152 4.878498 3.505835 28 C 13.232066 11.694487 11.182999 5.072195 2.591197 29 C 12.201649 10.805744 10.184602 4.220038 3.506212 30 C 10.874597 9.433757 8.845838 2.835891 4.827376 31 C 14.591000 13.099044 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195397 33 H 2.149284 3.226969 2.128905 7.345162 14.520326 34 H 5.902528 4.280468 4.497732 4.099277 11.199930 35 H 7.457938 6.976291 6.602814 5.589714 11.059150 36 H 6.045342 4.895753 4.043621 2.567280 9.705363 37 H 10.040530 8.017700 8.055525 3.346330 7.734263 38 H 11.856886 9.961041 9.810059 4.102910 5.626888 39 H 13.959577 12.182852 11.891043 5.843220 3.488421 40 H 12.520681 11.278819 10.552385 4.848626 3.489105 41 H 10.099781 8.806461 8.111241 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151365 2.778091 2.083262 5.080774 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611872 1.516224 0.000000 15 C 4.719056 4.143501 2.696361 1.568593 0.000000 16 C 5.114043 5.056301 3.897941 2.589578 1.478079 17 C 5.829831 5.736918 4.983531 3.819726 2.449179 18 C 6.391363 5.868032 5.300522 4.368464 2.816441 19 C 5.870420 4.958937 4.503416 3.885667 2.438438 20 C 4.940314 3.920610 3.176359 2.672753 1.468488 21 C 5.499521 4.799412 2.594231 1.467142 1.580616 22 C 6.622653 6.176565 3.871227 2.616972 2.687316 23 C 8.503036 8.397545 6.064571 4.789232 4.902416 24 C 8.808489 8.382392 6.025019 4.833169 4.740236 25 C 10.210792 9.654777 7.302049 6.185060 5.971851 26 C 11.291938 10.882149 8.500250 7.339171 7.180192 27 C 12.584532 12.072423 9.698293 8.585110 8.353694 28 C 12.902376 12.175168 9.860202 8.844150 8.506488 29 C 11.976987 11.099682 8.855930 7.920910 7.521878 30 C 10.613107 9.796629 7.529126 6.552903 6.196906 31 C 14.298765 13.510444 11.216719 10.236579 9.861782 32 H 1.080594 3.137306 4.464566 4.891817 5.498692 33 H 3.151066 1.079891 2.879851 4.054636 4.431272 34 H 5.195163 5.484129 4.174891 2.766662 2.218302 35 H 7.446411 6.914754 6.345707 5.379091 3.814333 36 H 5.972232 4.901544 2.750710 2.174615 2.208852 37 H 9.268473 9.315108 7.001848 5.728342 5.882282 38 H 11.217465 11.003553 8.619507 7.404035 7.348715 39 H 13.432253 13.013713 10.622382 9.482046 9.285725 40 H 12.407171 11.372997 9.224505 8.393384 7.923634 41 H 9.941885 8.980698 6.798080 5.919339 5.502406 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180725 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663990 2.647630 22 C 3.118186 4.180234 4.713450 4.635757 3.879626 23 C 4.785088 5.671956 6.422380 6.699596 6.157465 24 C 4.860966 5.630489 6.082350 6.238040 5.773444 25 C 6.105729 6.701414 6.967911 7.142120 6.826913 26 C 7.152726 7.720162 8.096588 8.395859 8.116419 27 C 8.357605 8.823748 9.067716 9.361431 9.172626 28 C 8.656094 9.037555 9.059721 9.245412 9.128760 29 C 7.821203 8.191570 8.072380 8.128917 8.010038 30 C 6.520094 6.991617 6.968902 7.001929 6.781263 31 C 10.015423 10.325138 10.263990 10.451450 10.404200 32 H 5.661060 6.307465 6.994126 6.625290 5.796130 33 H 5.513206 6.101514 5.983739 4.897228 3.913715 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397861 4.405512 3.727518 2.718332 37 H 5.621228 6.458006 7.295513 7.673832 7.171085 38 H 7.187468 7.815261 8.373095 8.753699 8.424320 39 H 9.204316 9.662470 9.977121 10.338360 10.159135 40 H 8.325596 8.618005 8.322241 8.283441 8.230907 41 H 5.995362 6.456520 6.290979 6.174142 5.936706 42 H 4.305099 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478751 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330672 7.342093 9.051073 9.478486 10.911181 33 H 5.010081 6.458026 8.786665 8.608776 9.785537 34 H 2.951543 3.071601 4.320591 4.694552 6.028796 35 H 4.933433 5.378252 6.852937 6.430167 7.136730 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064058 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458242 3.726393 4.039276 2.674031 2.143599 42 H 2.759862 4.148380 6.474872 6.207072 7.351742 43 H 3.058582 4.074478 6.036185 6.089149 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247125 13.642959 12.775557 11.401226 33 H 11.073779 12.194119 12.174531 11.022708 9.774948 34 H 6.933424 8.210311 8.679303 7.984119 6.664262 35 H 8.200553 9.058984 8.984130 8.029183 7.051681 36 H 6.271352 7.330501 7.305553 6.206345 4.917107 37 H 2.911533 4.247086 5.288978 5.314831 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632410 9.740901 9.748209 8.641295 7.375104 43 H 8.489999 9.696142 9.919904 8.982809 7.668607 31 32 33 34 35 31 C 0.000000 32 H 15.053529 0.000000 33 H 13.461297 4.166537 0.000000 34 H 10.069460 5.609533 6.086303 0.000000 35 H 10.102718 8.014944 6.976104 4.187845 0.000000 36 H 8.619639 6.899851 4.881125 3.960582 5.188713 37 H 6.628215 9.737438 9.759313 5.031186 7.670941 38 H 4.579060 11.772585 11.295513 6.808559 8.527463 39 H 2.673689 14.051957 13.176443 8.977419 9.943158 40 H 2.673786 13.254272 11.195606 8.607749 8.223708 41 H 4.593418 10.782259 8.884609 6.286174 6.423795 42 H 11.050820 5.198769 2.576539 4.790043 6.250703 43 H 11.275515 4.796829 3.545795 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634685 2.242910 0.000000 39 H 8.334072 4.693354 2.450718 0.000000 40 H 6.514907 6.336639 4.950989 4.298106 0.000000 41 H 4.098362 4.790090 4.290025 4.949539 2.475245 42 H 2.494872 7.476197 8.882785 10.717879 8.887756 43 H 3.195252 6.906440 8.553761 10.580828 9.396930 41 42 43 41 H 0.000000 42 H 6.536496 0.000000 43 H 7.011971 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812419480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000095 0.000061 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1998 1914. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000101 -0.000000557 2 9 0.000000613 0.000001940 -0.000000474 3 9 0.000001284 -0.000000054 0.000000720 4 8 -0.000000358 0.000000031 -0.000000286 5 1 -0.000000366 0.000000008 -0.000000260 6 7 0.000000835 -0.000000115 0.000000563 7 7 0.000000050 -0.000000135 0.000000230 8 7 0.000000426 -0.000000432 0.000000493 9 7 -0.000000280 -0.000000223 -0.000000052 10 7 -0.000000744 -0.000000548 0.000000128 11 6 0.000000520 0.000000349 0.000000050 12 6 0.000000892 -0.000000443 0.000000352 13 6 0.000000290 -0.000000626 0.000000369 14 6 0.000000042 -0.000000260 0.000000103 15 6 0.000000523 0.000000446 0.000000131 16 6 0.000000375 0.000000861 -0.000000194 17 6 0.000000848 0.000001248 -0.000000151 18 6 0.000001390 0.000001414 0.000000090 19 6 0.000001559 0.000000612 0.000000505 20 6 0.000000952 0.000000272 0.000000309 21 6 -0.000000062 -0.000000099 0.000000087 22 6 -0.000000174 -0.000000235 -0.000000027 23 6 -0.000001091 -0.000000045 -0.000000537 24 6 -0.000000761 -0.000000112 -0.000000309 25 6 -0.000000696 -0.000000265 -0.000000256 26 6 -0.000001198 -0.000000162 -0.000000463 27 6 -0.000001158 -0.000000261 -0.000000483 28 6 -0.000000696 -0.000000419 -0.000000125 29 6 -0.000000263 -0.000000602 0.000000121 30 6 -0.000000233 -0.000000388 0.000000081 31 6 -0.000000611 -0.000000651 -0.000000388 32 1 0.000000191 0.000000371 -0.000000006 33 1 0.000001233 -0.000000618 0.000000858 34 1 -0.000000096 0.000001042 -0.000000442 35 1 0.000001473 0.000001564 0.000000107 36 1 0.000000265 -0.000000525 0.000000426 37 1 -0.000001558 0.000000152 -0.000000829 38 1 -0.000001565 0.000000024 -0.000000775 39 1 -0.000001554 -0.000000154 -0.000000687 40 1 0.000000129 -0.000000696 0.000000355 41 1 0.000000107 -0.000000548 0.000000260 42 1 0.000000604 -0.000000832 0.000000619 43 1 -0.000000144 -0.000000989 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000051 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.96D-11 DEPred=-2.17D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.25666588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21111 0.78889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53133 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 -0.00000 0.00000 0.00000 2.96421 R22 2.77250 0.00000 0.00000 -0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 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1.79680 -0.00000 -0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 -0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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-2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00001 -0.00001 -0.00000 1.18738 D58 -2.08269 0.00000 0.00001 -0.00001 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00003 -0.00003 -0.00000 -0.08939 D76 3.02497 0.00000 0.00003 -0.00003 0.00000 3.02497 D77 1.25000 0.00000 0.00002 -0.00002 0.00000 1.25000 D78 -1.91883 0.00000 0.00003 -0.00002 0.00000 -1.91883 D79 -2.68621 -0.00000 0.00002 -0.00002 0.00000 -2.68621 D80 0.42814 0.00000 0.00002 -0.00002 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 0.00001 0.00000 -3.13557 D83 3.13970 0.00000 -0.00001 -0.00000 -0.00001 3.13970 D84 -0.00108 -0.00000 -0.00001 0.00000 -0.00001 -0.00108 D85 3.13891 -0.00000 -0.00006 -0.00000 -0.00006 3.13884 D86 -0.00270 -0.00000 -0.00006 -0.00000 -0.00006 -0.00276 D87 -0.00353 -0.00000 -0.00006 -0.00000 -0.00007 -0.00360 D88 3.13805 -0.00000 -0.00006 -0.00001 -0.00007 3.13798 D89 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D93 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14140 0.00000 0.00001 -0.00000 0.00001 3.14141 D100 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.643300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736381 5.274835 7.320911 2 9 0 -1.123059 7.876793 3.772107 3 9 0 3.835506 9.718894 3.966032 4 8 0 3.139510 5.676845 4.877745 5 1 0 3.375751 5.429608 3.957692 6 7 0 5.315258 7.409272 0.968793 7 7 0 4.492615 6.003541 2.517641 8 7 0 4.995974 7.113675 3.109386 9 7 0 2.017741 7.547261 8.472104 10 7 0 -0.450944 9.375542 15.436315 11 6 0 4.704425 6.230975 1.235751 12 6 0 5.476664 7.937744 2.169081 13 6 0 4.934623 7.259122 4.554451 14 6 0 3.531352 6.986397 5.059809 15 6 0 2.381317 8.044126 4.921552 16 6 0 1.045417 7.519568 4.568105 17 6 0 0.091970 8.346689 4.105574 18 6 0 0.284460 9.777067 4.191864 19 6 0 1.559824 10.217621 4.181926 20 6 0 2.589993 9.395361 4.385756 21 6 0 3.041196 7.614140 6.291959 22 6 0 2.292247 6.927069 7.364076 23 6 0 1.092783 5.481150 8.897042 24 6 0 1.334489 6.743302 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244969 6.523188 11.605691 27 6 0 -0.115643 7.053181 12.831495 28 6 0 0.219793 8.374862 13.142181 29 6 0 0.916699 9.154817 12.215390 30 6 0 1.272177 8.614029 10.991710 31 6 0 -0.151415 8.928555 14.411430 32 1 0 4.408223 5.522837 0.475167 33 1 0 5.924558 8.892987 2.399444 34 1 0 0.838228 6.466234 4.697954 35 1 0 -0.579187 10.397467 4.425228 36 1 0 3.648572 8.419271 6.691398 37 1 0 0.584090 4.666020 9.389173 38 1 0 -0.022999 5.497324 11.381916 39 1 0 -0.656134 6.448246 13.550074 40 1 0 1.176500 10.179083 12.456449 41 1 0 1.811955 9.211810 10.268431 42 1 0 5.280237 8.255158 4.811203 43 1 0 5.595953 6.520730 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922570 4.201642 0.000000 5 H 3.744694 5.124690 4.313863 0.981547 0.000000 6 N 7.596946 7.037689 4.062937 4.797405 4.076061 7 N 5.585628 6.051326 4.041469 2.740021 1.910636 8 N 5.634112 6.201944 2.977867 2.939054 2.486127 9 N 2.562875 5.662436 5.322118 4.204312 5.168032 10 N 9.352004 11.779293 12.249855 11.749686 12.726852 11 C 6.837592 6.565164 4.513871 4.002517 3.133133 12 C 6.900881 6.791889 3.015779 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618591 2.337415 3.603349 2.806552 3.189200 17 C 4.741178 1.344730 3.989546 4.124538 4.394821 18 C 5.671782 2.401738 3.558696 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056619 4.514657 5.441670 24 C 2.543135 6.206951 6.646974 4.946501 5.920775 25 C 3.989144 7.223064 7.692594 6.401176 7.377799 26 C 4.705533 8.066523 9.026012 7.372918 8.336043 27 C 6.079395 9.152362 10.065488 8.703589 9.673169 28 C 6.767377 9.478903 9.953970 9.170874 10.148370 29 C 6.299370 8.779691 8.768667 8.418919 9.386889 30 C 4.984022 7.642208 7.559864 7.035237 8.002685 31 C 8.196883 10.735245 11.208323 10.596931 11.574288 32 H 7.352854 6.856092 5.488263 4.584327 3.633548 33 H 7.406260 7.251604 2.738696 4.923621 4.573789 34 H 3.017617 2.587183 4.483211 2.439540 2.839296 35 H 6.323622 2.660105 4.490082 6.026421 6.367083 36 H 3.733663 5.620053 3.025158 3.327068 4.060254 37 H 2.444614 6.691401 8.094053 5.282511 6.154464 38 H 4.431330 8.048676 9.365098 7.234496 8.165488 39 H 6.775212 9.892795 11.078169 9.497960 10.455023 40 H 7.123122 9.273958 8.908943 9.031074 9.981136 41 H 4.918674 7.252503 6.638684 6.581631 7.521697 42 H 5.266865 6.498082 2.223530 3.351841 3.512730 43 H 4.665762 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630513 6.149521 0.000000 10 N 15.697914 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483030 2.890095 2.442431 3.774830 11.368314 15 C 4.963401 3.794779 3.314531 3.603537 10.970625 16 C 5.585585 4.287880 4.230782 4.023355 11.126622 17 C 6.164486 5.232356 5.153831 4.838829 11.390303 18 C 6.426786 5.895005 5.519401 5.128036 11.275625 19 C 5.684570 5.397182 4.753099 5.074065 11.463575 20 C 4.800756 4.314425 3.553020 4.521192 11.461350 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752329 3.743103 4.826375 27 C 13.051636 11.345192 10.984157 4.878498 3.505834 28 C 13.232064 11.694487 11.182999 5.072195 2.591197 29 C 12.201647 10.805741 10.184598 4.220037 3.506213 30 C 10.874595 9.433754 8.845833 2.835891 4.827376 31 C 14.590998 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345161 14.520327 34 H 5.902522 4.280467 4.497731 4.099277 11.199930 35 H 7.457931 6.976291 6.602814 5.589714 11.059151 36 H 6.045341 4.895754 4.043622 2.567280 9.705362 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810068 4.102910 5.626888 39 H 13.959575 12.182855 11.891050 5.843220 3.488420 40 H 12.520679 11.278815 10.552378 4.848626 3.489105 41 H 10.099779 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080775 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568594 0.000000 16 C 5.114039 5.056297 3.897941 2.589579 1.478079 17 C 5.829826 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868027 5.300522 4.368464 2.816441 19 C 5.870418 4.958933 4.503417 3.885667 2.438437 20 C 4.940313 3.920607 3.176360 2.672753 1.468488 21 C 5.499519 4.799411 2.594231 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064570 4.789232 4.902417 24 C 8.808487 8.382391 6.025020 4.833169 4.740235 25 C 10.210790 9.654776 7.302050 6.185060 5.971850 26 C 11.291935 10.882151 8.500261 7.339172 7.180178 27 C 12.584529 12.072425 9.698302 8.585112 8.353681 28 C 12.902374 12.175167 9.860203 8.844150 8.506487 29 C 11.976985 11.099678 8.855922 7.920908 7.521889 30 C 10.613106 9.796625 7.529116 6.552901 6.196919 31 C 14.298763 13.510443 11.216720 10.236579 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001846 5.728341 5.882284 38 H 11.217462 11.003557 8.619526 7.404038 7.348690 39 H 13.432250 13.013717 10.622397 9.482048 9.285706 40 H 12.407170 11.372992 9.224490 8.393381 7.923654 41 H 9.941884 8.980690 6.798059 5.919335 5.502433 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647629 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785091 5.671959 6.422383 6.699598 6.157466 24 C 4.860966 5.630489 6.082350 6.238039 5.773443 25 C 6.105728 6.701413 6.967909 7.142118 6.826911 26 C 7.152700 7.720125 8.096551 8.395831 8.116402 27 C 8.357583 8.823717 9.067683 9.361406 9.172611 28 C 8.656094 9.037555 9.059721 9.245411 9.128759 29 C 7.821226 8.191603 8.072415 8.128942 8.010052 30 C 6.520121 6.991655 6.968942 7.001958 6.781279 31 C 10.015423 10.325138 10.263990 10.451449 10.404199 32 H 5.661055 6.307458 6.994121 6.625287 5.796129 33 H 5.513201 6.101508 5.983734 4.897224 3.913711 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621233 6.458013 7.295520 7.673835 7.171087 38 H 7.187420 7.815194 8.373027 8.753650 8.424290 39 H 9.204280 9.662419 9.977067 10.338320 10.159112 40 H 8.325633 8.618062 8.322302 8.283487 8.230933 41 H 5.995413 6.456593 6.291059 6.174202 5.936741 42 H 4.305100 5.236831 5.259047 4.253084 2.952707 43 H 4.680180 5.869720 6.284265 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051070 9.478482 10.911178 33 H 5.010080 6.458024 8.786664 8.608775 9.785536 34 H 2.951543 3.071603 4.320593 4.694552 6.028796 35 H 4.933433 5.378254 6.852940 6.430167 7.136728 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351744 43 H 3.058583 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642956 12.775557 11.401226 33 H 11.073783 12.194122 12.174530 11.022703 9.774943 34 H 6.933400 8.210290 8.679302 7.984139 6.664286 35 H 8.200507 9.058943 8.984129 8.029226 7.051729 36 H 6.271358 7.330506 7.305553 6.206339 4.917100 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740911 9.748211 8.641286 7.375093 43 H 8.490019 9.696160 9.919905 8.982793 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069460 5.609527 6.086299 0.000000 35 H 10.102718 8.014939 6.976099 4.187844 0.000000 36 H 8.619638 6.899850 4.881126 3.960582 5.188712 37 H 6.628215 9.737435 9.759311 5.031192 7.670948 38 H 4.579060 11.772577 11.295520 6.808512 8.527382 39 H 2.673688 14.051950 13.176449 8.977386 9.943092 40 H 2.673786 13.254274 11.195599 8.607782 8.223784 41 H 4.593419 10.782261 8.884599 6.286218 6.423890 42 H 11.050821 5.198769 2.576540 4.790043 6.250705 43 H 11.275516 4.796829 3.545798 4.768537 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693355 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476196 8.882805 10.717896 8.887740 43 H 3.195255 6.906437 8.553797 10.580856 9.396902 41 42 43 41 H 0.000000 42 H 6.536474 0.000000 43 H 7.011933 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812611277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000050 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2836 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1998 1914. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000070 -0.000000505 2 9 0.000000623 0.000001923 -0.000000476 3 9 0.000001293 -0.000000097 0.000000705 4 8 -0.000000395 -0.000000003 -0.000000255 5 1 -0.000000378 0.000000102 -0.000000198 6 7 0.000000919 -0.000000032 0.000000462 7 7 0.000000057 -0.000000060 0.000000110 8 7 0.000000381 -0.000000371 0.000000313 9 7 -0.000000245 -0.000000215 0.000000011 10 7 -0.000000754 -0.000000482 0.000000219 11 6 0.000000405 0.000000107 0.000000180 12 6 0.000000905 -0.000000403 0.000000579 13 6 0.000000326 -0.000000632 0.000000380 14 6 0.000000010 -0.000000218 0.000000091 15 6 0.000000554 0.000000377 0.000000073 16 6 0.000000370 0.000000889 -0.000000167 17 6 0.000000737 0.000001287 -0.000000195 18 6 0.000001306 0.000001316 0.000000147 19 6 0.000001562 0.000000759 0.000000434 20 6 0.000001067 0.000000267 0.000000369 21 6 0.000000086 -0.000000208 0.000000163 22 6 -0.000000327 -0.000000154 -0.000000104 23 6 -0.000001154 0.000000012 -0.000000587 24 6 -0.000000732 -0.000000166 -0.000000307 25 6 -0.000000712 -0.000000263 -0.000000260 26 6 -0.000001196 -0.000000186 -0.000000506 27 6 -0.000001181 -0.000000269 -0.000000450 28 6 -0.000000689 -0.000000419 -0.000000162 29 6 -0.000000238 -0.000000534 0.000000111 30 6 -0.000000245 -0.000000408 0.000000065 31 6 -0.000000600 -0.000000735 -0.000000440 32 1 0.000000215 0.000000365 -0.000000033 33 1 0.000001228 -0.000000617 0.000000864 34 1 -0.000000082 0.000000978 -0.000000432 35 1 0.000001480 0.000001569 0.000000094 36 1 0.000000353 -0.000000549 0.000000405 37 1 -0.000001560 0.000000157 -0.000000836 38 1 -0.000001534 0.000000005 -0.000000749 39 1 -0.000001509 -0.000000186 -0.000000684 40 1 0.000000115 -0.000000691 0.000000333 41 1 0.000000078 -0.000000517 0.000000262 42 1 0.000000592 -0.000000813 0.000000625 43 1 -0.000000136 -0.000000956 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000652 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 0.000000029 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= -1.86D-11 DEPred=-2.64D-11 R= 7.05D-01 Trust test= 7.05D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.88671022D-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: 0.71105 0.28895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 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1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 0.00000 -0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00000 0.00000 0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 0.00000 0.00000 3.02497 D77 1.25000 0.00000 -0.00000 0.00000 0.00000 1.25000 D78 -1.91883 0.00000 -0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 -0.00000 0.00000 0.00000 -2.68621 D80 0.42814 0.00000 -0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00002 -0.00000 0.00002 3.13886 D86 -0.00276 0.00000 0.00002 0.00000 0.00002 -0.00275 D87 -0.00360 0.00000 0.00002 -0.00000 0.00002 -0.00358 D88 3.13798 0.00000 0.00002 0.00000 0.00002 3.13800 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.218109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274835 7.320910 2 9 0 -1.123058 7.876805 3.772111 3 9 0 3.835512 9.718891 3.966033 4 8 0 3.139507 5.676844 4.877744 5 1 0 3.375747 5.429608 3.957690 6 7 0 5.315257 7.409270 0.968792 7 7 0 4.492610 6.003540 2.517639 8 7 0 4.995973 7.113672 3.109385 9 7 0 2.017743 7.547259 8.472105 10 7 0 -0.450951 9.375545 15.436311 11 6 0 4.704420 6.230974 1.235749 12 6 0 5.476665 7.937741 2.169081 13 6 0 4.934624 7.259117 4.554451 14 6 0 3.531352 6.986395 5.059809 15 6 0 2.381320 8.044127 4.921553 16 6 0 1.045418 7.519573 4.568106 17 6 0 0.091973 8.346697 4.105577 18 6 0 0.284467 9.777075 4.191869 19 6 0 1.559832 10.217625 4.181930 20 6 0 2.589999 9.395361 4.385758 21 6 0 3.041198 7.614138 6.291960 22 6 0 2.292248 6.927068 7.364076 23 6 0 1.092781 5.481149 8.897041 24 6 0 1.334489 6.743301 9.357974 25 6 0 0.942931 7.293600 10.668790 26 6 0 0.244986 6.523181 11.605699 27 6 0 -0.115628 7.053174 12.831502 28 6 0 0.219790 8.374862 13.142180 29 6 0 0.916680 9.154822 12.215381 30 6 0 1.272160 8.614035 10.991703 31 6 0 -0.151420 8.928556 14.411427 32 1 0 4.408215 5.522838 0.475165 33 1 0 5.924562 8.892982 2.399444 34 1 0 0.838226 6.466239 4.697955 35 1 0 -0.579178 10.397476 4.425234 36 1 0 3.648576 8.419267 6.691399 37 1 0 0.584084 4.666021 9.389171 38 1 0 -0.022966 5.497311 11.381931 39 1 0 -0.656105 6.448234 13.550087 40 1 0 1.176466 10.179094 12.456433 41 1 0 1.811925 9.211820 10.268417 42 1 0 5.280239 8.255152 4.811203 43 1 0 5.595952 6.520723 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062937 4.797405 4.076061 7 N 5.585627 6.051325 4.041467 2.740021 1.910636 8 N 5.634112 6.201944 2.977866 2.939053 2.486127 9 N 2.562875 5.662435 5.322119 4.204312 5.168032 10 N 9.352004 11.779283 12.249854 11.749686 12.726852 11 C 6.837591 6.565164 4.513869 4.002517 3.133133 12 C 6.900881 6.791889 3.015779 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958653 16 C 3.618591 2.337415 3.603349 2.806552 3.189200 17 C 4.741178 1.344730 3.989546 4.124539 4.394821 18 C 5.671782 2.401738 3.558695 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056619 4.514657 5.441670 24 C 2.543135 6.206950 6.646975 4.946501 5.920775 25 C 3.989144 7.223062 7.692595 6.401176 7.377799 26 C 4.705533 8.066532 9.026015 7.372918 8.336042 27 C 6.079395 9.152369 10.065490 8.703589 9.673169 28 C 6.767377 9.478897 9.953970 9.170875 10.148371 29 C 6.299370 8.779673 8.768665 8.418920 9.386889 30 C 4.984022 7.642190 7.559862 7.035237 8.002686 31 C 8.196883 10.735237 11.208323 10.596931 11.574288 32 H 7.352853 6.856091 5.488261 4.584326 3.633547 33 H 7.406260 7.251605 2.738696 4.923621 4.573789 34 H 3.017617 2.587183 4.483211 2.439541 2.839297 35 H 6.323622 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691399 8.094054 5.282511 6.154464 38 H 4.431330 8.048699 9.365102 7.234495 8.165487 39 H 6.775211 9.892809 11.078173 9.497960 10.455023 40 H 7.123122 9.273931 8.908940 9.031075 9.981136 41 H 4.918675 7.252474 6.638680 6.581632 7.521698 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697914 14.237321 13.665217 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324714 14 C 4.483030 2.890095 2.442431 3.774830 11.368315 15 C 4.963401 3.794778 3.314530 3.603538 10.970623 16 C 5.585585 4.287879 4.230781 4.023355 11.126618 17 C 6.164486 5.232355 5.153830 4.838828 11.390296 18 C 6.426786 5.895004 5.519400 5.128035 11.275618 19 C 5.684570 5.397181 4.753098 5.074064 11.463570 20 C 4.800755 4.314423 3.553019 4.521193 11.461348 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045156 9.752328 3.743103 4.826375 27 C 13.051636 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694486 11.183000 5.072195 2.591197 29 C 12.201647 10.805741 10.184600 4.220037 3.506213 30 C 10.874596 9.433755 8.845835 2.835891 4.827376 31 C 14.590998 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345162 14.520329 34 H 5.902522 4.280466 4.497731 4.099277 11.199926 35 H 7.457931 6.976290 6.602813 5.589713 11.059141 36 H 6.045342 4.895754 4.043622 2.567280 9.705363 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961042 9.810066 4.102910 5.626888 39 H 13.959575 12.182854 11.891049 5.843220 3.488421 40 H 12.520680 11.278816 10.552381 4.848626 3.489105 41 H 10.099780 8.806457 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124139 43 H 4.151366 2.778091 2.083262 5.080776 12.382847 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568593 0.000000 16 C 5.114038 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870417 4.958933 4.503416 3.885667 2.438437 20 C 4.940312 3.920607 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302051 6.185060 5.971850 26 C 11.291935 10.882151 8.500259 7.339172 7.180182 27 C 12.584529 12.072425 9.698301 8.585112 8.353684 28 C 12.902373 12.175168 9.860204 8.844151 8.506486 29 C 11.976985 11.099680 8.855926 7.920909 7.521884 30 C 10.613106 9.796627 7.529120 6.552902 6.196914 31 C 14.298763 13.510444 11.216722 10.236580 9.861780 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446406 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003556 8.619521 7.404038 7.348697 39 H 13.432250 13.013716 10.622394 9.482048 9.285711 40 H 12.407169 11.372995 9.224497 8.393382 7.923647 41 H 9.941884 8.980693 6.798066 5.919337 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785090 5.671958 6.422383 6.699598 6.157466 24 C 4.860966 5.630488 6.082349 6.238039 5.773444 25 C 6.105727 6.701411 6.967907 7.142117 6.826911 26 C 7.152706 7.720133 8.096559 8.395837 8.116406 27 C 8.357587 8.823722 9.067689 9.361411 9.172614 28 C 8.656091 9.037550 9.059716 9.245407 9.128758 29 C 7.821216 8.191589 8.072400 8.128931 8.010046 30 C 6.520111 6.991640 6.968927 7.001947 6.781273 31 C 10.015419 10.325132 10.263983 10.451444 10.404197 32 H 5.661054 6.307457 6.994120 6.625286 5.796127 33 H 5.513202 6.101509 5.983735 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621232 6.458011 7.295518 7.673835 7.171087 38 H 7.187433 7.815212 8.373045 8.753663 8.424299 39 H 9.204288 9.662430 9.977079 10.338329 10.159117 40 H 8.325619 8.618039 8.322278 8.283469 8.230924 41 H 5.995396 6.456568 6.291032 6.174182 5.936730 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478481 10.911177 33 H 5.010081 6.458025 8.786665 8.608776 9.785538 34 H 2.951543 3.071603 4.320593 4.694552 6.028794 35 H 4.933433 5.378254 6.852939 6.430166 7.136726 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759864 4.148380 6.474872 6.207073 7.351745 43 H 3.058583 4.074478 6.036184 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642954 12.775555 11.401224 33 H 11.073783 12.194122 12.174532 11.022706 9.774946 34 H 6.933405 8.210294 8.679299 7.984130 6.664277 35 H 8.200517 9.058950 8.984122 8.029207 7.051710 36 H 6.271356 7.330505 7.305553 6.206341 4.917102 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632420 9.740910 9.748212 8.641291 7.375098 43 H 8.490015 9.696157 9.919908 8.982800 7.668596 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069456 5.609526 6.086300 0.000000 35 H 10.102710 8.014938 6.976100 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188710 37 H 6.628215 9.737434 9.759312 5.031190 7.670947 38 H 4.579060 11.772577 11.295518 6.808525 8.527404 39 H 2.673688 14.051950 13.176449 8.977393 9.943106 40 H 2.673785 13.254272 11.195603 8.607769 8.223754 41 H 4.593419 10.782259 8.884603 6.286203 6.423857 42 H 11.050823 5.198768 2.576540 4.790044 6.250704 43 H 11.275519 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334077 4.693354 2.450718 0.000000 40 H 6.514901 6.336639 4.950988 4.298106 0.000000 41 H 4.098351 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882800 10.717893 8.887747 43 H 3.195255 6.906438 8.553788 10.580851 9.396913 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813567171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000012 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 320. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000970 0.000000082 -0.000000521 2 9 0.000000630 0.000001903 -0.000000476 3 9 0.000001379 -0.000000066 0.000000660 4 8 -0.000000443 0.000000016 -0.000000204 5 1 -0.000000367 0.000000105 -0.000000230 6 7 0.000000880 -0.000000107 0.000000459 7 7 0.000000111 -0.000000045 0.000000054 8 7 0.000000396 -0.000000376 0.000000381 9 7 -0.000000289 -0.000000263 -0.000000044 10 7 -0.000000654 -0.000000653 -0.000000111 11 6 0.000000381 0.000000100 0.000000132 12 6 0.000000900 -0.000000381 0.000000613 13 6 0.000000274 -0.000000634 0.000000380 14 6 0.000000054 -0.000000189 0.000000124 15 6 0.000000518 0.000000262 0.000000130 16 6 0.000000331 0.000000903 -0.000000196 17 6 0.000000753 0.000001428 -0.000000192 18 6 0.000001287 0.000001222 0.000000139 19 6 0.000001378 0.000000835 0.000000385 20 6 0.000001119 0.000000277 0.000000470 21 6 0.000000119 -0.000000244 0.000000157 22 6 -0.000000332 -0.000000101 -0.000000118 23 6 -0.000001150 0.000000046 -0.000000569 24 6 -0.000000730 -0.000000138 -0.000000291 25 6 -0.000000734 -0.000000256 -0.000000255 26 6 -0.000001178 -0.000000147 -0.000000562 27 6 -0.000001219 -0.000000354 -0.000000512 28 6 -0.000000672 -0.000000482 -0.000000236 29 6 -0.000000154 -0.000000487 0.000000038 30 6 -0.000000243 -0.000000478 0.000000045 31 6 -0.000000745 -0.000000458 0.000000086 32 1 0.000000233 0.000000366 -0.000000037 33 1 0.000001241 -0.000000588 0.000000868 34 1 -0.000000080 0.000000946 -0.000000428 35 1 0.000001535 0.000001545 0.000000090 36 1 0.000000367 -0.000000548 0.000000396 37 1 -0.000001549 0.000000135 -0.000000824 38 1 -0.000001580 0.000000009 -0.000000767 39 1 -0.000001558 -0.000000173 -0.000000675 40 1 0.000000158 -0.000000692 0.000000374 41 1 0.000000124 -0.000000525 0.000000286 42 1 0.000000599 -0.000000818 0.000000634 43 1 -0.000000117 -0.000000974 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000043 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.14D-11 DEPred=-3.22D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.22440285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19337 0.80663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 -0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52044 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 -0.00000 0.00000 -0.00000 2.00468 A23 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A24 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 -0.00000 0.00000 -0.00000 2.03131 A27 2.15131 0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 -0.00000 0.00000 -0.00000 0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 0.00000 -0.00000 0.00000 0.00000 2.10288 A31 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 0.00000 -0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 0.00000 0.00000 2.09991 A34 2.10734 -0.00000 -0.00000 0.00000 -0.00000 2.10734 A35 2.07235 0.00000 0.00000 -0.00000 0.00000 2.07235 A36 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A39 2.17162 0.00000 -0.00000 0.00000 -0.00000 2.17162 A40 2.12660 -0.00000 0.00000 -0.00000 -0.00000 2.12660 A41 2.05312 0.00000 -0.00000 0.00000 -0.00000 2.05312 A42 2.11294 0.00000 0.00000 -0.00000 -0.00000 2.11294 A43 2.10979 -0.00000 -0.00000 0.00000 0.00000 2.10979 A44 2.18936 0.00000 0.00000 0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 0.00000 -0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 -0.00000 0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 -0.00000 -0.00000 0.00000 0.00000 2.10016 A54 2.24922 0.00000 0.00000 -0.00000 0.00000 2.24922 A55 1.99348 -0.00000 -0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A57 2.21195 0.00000 -0.00000 -0.00000 -0.00000 2.21195 A58 2.12013 -0.00000 -0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 0.00000 0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A77 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 -0.00000 0.00000 0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 0.00000 -0.00000 0.00000 -0.81330 D6 1.73280 0.00000 0.00000 -0.00000 0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 0.00000 2.95374 D8 -0.00818 0.00000 -0.00000 0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D10 0.00765 -0.00000 0.00000 -0.00000 0.00000 0.00765 D11 -3.13210 0.00000 -0.00000 0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.92286 D37 2.86129 0.00000 -0.00000 -0.00000 -0.00000 2.86129 D38 1.55269 -0.00000 -0.00000 -0.00000 -0.00000 1.55269 D39 -0.03781 0.00000 -0.00000 0.00000 0.00000 -0.03781 D40 -2.56360 0.00000 -0.00000 0.00000 0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 0.00000 0.00000 2.44999 D42 -0.07580 0.00000 0.00000 0.00000 0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 -0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 -0.00000 0.00000 -0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 -0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00000 0.00000 2.32410 D52 -0.80304 0.00000 0.00000 -0.00000 0.00000 -0.80303 D53 0.02728 0.00000 -0.00000 0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 -0.00000 -0.00000 3.02497 D77 1.25000 -0.00000 -0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13886 -0.00000 -0.00001 -0.00000 -0.00001 3.13885 D86 -0.00275 -0.00000 -0.00001 -0.00000 -0.00001 -0.00276 D87 -0.00358 -0.00000 -0.00002 -0.00000 -0.00002 -0.00360 D88 3.13800 -0.00000 -0.00002 -0.00000 -0.00002 3.13798 D89 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D90 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.254364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736378 5.274836 7.320910 2 9 0 -1.123059 7.876794 3.772106 3 9 0 3.835506 9.718893 3.966031 4 8 0 3.139510 5.676845 4.877746 5 1 0 3.375751 5.429608 3.957692 6 7 0 5.315260 7.409271 0.968793 7 7 0 4.492614 6.003541 2.517641 8 7 0 4.995974 7.113675 3.109387 9 7 0 2.017741 7.547261 8.472104 10 7 0 -0.450942 9.375542 15.436316 11 6 0 4.704425 6.230974 1.235751 12 6 0 5.476666 7.937744 2.169082 13 6 0 4.934623 7.259122 4.554452 14 6 0 3.531351 6.986397 5.059809 15 6 0 2.381317 8.044126 4.921551 16 6 0 1.045417 7.519568 4.568105 17 6 0 0.091970 8.346690 4.105573 18 6 0 0.284460 9.777068 4.191863 19 6 0 1.559824 10.217621 4.181925 20 6 0 2.589993 9.395360 4.385755 21 6 0 3.041195 7.614140 6.291959 22 6 0 2.292246 6.927069 7.364075 23 6 0 1.092781 5.481150 8.897041 24 6 0 1.334488 6.743302 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244972 6.523187 11.605693 27 6 0 -0.115640 7.053180 12.831497 28 6 0 0.219794 8.374861 13.142182 29 6 0 0.916698 9.154817 12.215389 30 6 0 1.272175 8.614030 10.991710 31 6 0 -0.151414 8.928554 14.411431 32 1 0 4.408223 5.522837 0.475167 33 1 0 5.924560 8.892986 2.399445 34 1 0 0.838228 6.466234 4.697954 35 1 0 -0.579186 10.397468 4.425226 36 1 0 3.648571 8.419271 6.691398 37 1 0 0.584086 4.666022 9.389172 38 1 0 -0.022995 5.497322 11.381918 39 1 0 -0.656129 6.448243 13.550076 40 1 0 1.176497 10.179084 12.456448 41 1 0 1.811951 9.211812 10.268429 42 1 0 5.280236 8.255158 4.811203 43 1 0 5.595953 6.520730 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596946 7.037691 4.062937 4.797405 4.076061 7 N 5.585628 6.051326 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662437 5.322119 4.204312 5.168032 10 N 9.352004 11.779294 12.249856 11.749686 12.726852 11 C 6.837592 6.565165 4.513870 4.002517 3.133133 12 C 6.900881 6.791890 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189200 17 C 4.741176 1.344730 3.989546 4.124539 4.394821 18 C 5.671780 2.401738 3.558695 5.043171 5.339599 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075690 7.056619 4.514658 5.441670 24 C 2.543135 6.206952 6.646975 4.946501 5.920775 25 C 3.989144 7.223065 7.692595 6.401176 7.377799 26 C 4.705533 8.066526 9.026013 7.372918 8.336043 27 C 6.079395 9.152365 10.065489 8.703589 9.673169 28 C 6.767377 9.478905 9.953971 9.170874 10.148370 29 C 6.299369 8.779691 8.768668 8.418919 9.386889 30 C 4.984022 7.642208 7.559865 7.035237 8.002685 31 C 8.196883 10.735246 11.208324 10.596931 11.574288 32 H 7.352853 6.856092 5.488262 4.584326 3.633548 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660105 4.490082 6.026421 6.367083 36 H 3.733663 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691399 8.094053 5.282511 6.154464 38 H 4.431329 8.048681 9.365099 7.234495 8.165488 39 H 6.775211 9.892799 11.078171 9.497960 10.455023 40 H 7.123122 9.273957 8.908944 9.031074 9.981136 41 H 4.918674 7.252501 6.638684 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603538 10.970626 16 C 5.585586 4.287879 4.230782 4.023356 11.126623 17 C 6.164487 5.232355 5.153830 4.838830 11.390304 18 C 6.426787 5.895005 5.519400 5.128037 11.275627 19 C 5.684570 5.397181 4.753098 5.074066 11.463577 20 C 4.800756 4.314424 3.553020 4.521193 11.461351 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805741 10.184598 4.220037 3.506213 30 C 10.874596 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902523 4.280466 4.497731 4.099278 11.199931 35 H 7.457932 6.976291 6.602813 5.589716 11.059153 36 H 6.045342 4.895754 4.043622 2.567279 9.705362 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810067 4.102910 5.626888 39 H 13.959575 12.182854 11.891050 5.843220 3.488420 40 H 12.520680 11.278815 10.552378 4.848626 3.489105 41 H 10.099780 8.806456 8.111231 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151366 2.778091 2.083262 5.080775 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971851 26 C 11.291935 10.882152 8.500261 7.339172 7.180180 27 C 12.584529 12.072425 9.698301 8.585112 8.353683 28 C 12.902374 12.175167 9.860202 8.844150 8.506488 29 C 11.976986 11.099679 8.855922 7.920908 7.521889 30 C 10.613106 9.796626 7.529116 6.552901 6.196920 31 C 14.298763 13.510444 11.216720 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446406 6.914751 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003558 8.619525 7.404038 7.348692 39 H 13.432250 13.013717 10.622396 9.482048 9.285708 40 H 12.407170 11.372993 9.224491 8.393382 7.923655 41 H 9.941884 8.980691 6.798060 5.919335 5.502433 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785090 5.671958 6.422382 6.699597 6.157466 24 C 4.860966 5.630489 6.082351 6.238040 5.773444 25 C 6.105729 6.701414 6.967911 7.142120 6.826912 26 C 7.152701 7.720128 8.096553 8.395833 8.116403 27 C 8.357585 8.823719 9.067686 9.361408 9.172612 28 C 8.656095 9.037557 9.059723 9.245412 9.128760 29 C 7.821226 8.191603 8.072416 8.128943 8.010053 30 C 6.520121 6.991655 6.968942 7.001958 6.781280 31 C 10.015424 10.325139 10.263992 10.451450 10.404200 32 H 5.661055 6.307458 6.994121 6.625287 5.796128 33 H 5.513203 6.101509 5.983735 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405511 3.727517 2.718331 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187422 7.815197 8.373031 8.753653 8.424292 39 H 9.204282 9.662422 9.977071 10.338323 10.159114 40 H 8.325633 8.618061 8.322302 8.283487 8.230934 41 H 5.995412 6.456591 6.291057 6.174201 5.936741 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320593 4.694552 6.028796 35 H 4.933434 5.378255 6.852939 6.430168 7.136730 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351743 43 H 3.058582 4.074478 6.036184 6.089149 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642956 12.775556 11.401225 33 H 11.073783 12.194123 12.174531 11.022704 9.774944 34 H 6.933401 8.210292 8.679303 7.984139 6.664285 35 H 8.200511 9.058947 8.984132 8.029227 7.051730 36 H 6.271357 7.330505 7.305552 6.206339 4.917100 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740911 9.748210 8.641286 7.375093 43 H 8.490018 9.696158 9.919905 8.982792 7.668588 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069461 5.609527 6.086300 0.000000 35 H 10.102721 8.014939 6.976100 4.187844 0.000000 36 H 8.619638 6.899850 4.881126 3.960581 5.188712 37 H 6.628214 9.737435 9.759312 5.031190 7.670947 38 H 4.579060 11.772576 11.295520 6.808514 8.527387 39 H 2.673688 14.051950 13.176450 8.977388 9.943097 40 H 2.673786 13.254274 11.195600 8.607782 8.223784 41 H 4.593419 10.782261 8.884600 6.286217 6.423888 42 H 11.050821 5.198769 2.576540 4.790043 6.250704 43 H 11.275515 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882804 10.717895 8.887740 43 H 3.195254 6.906438 8.553795 10.580854 9.396902 41 42 43 41 H 0.000000 42 H 6.536475 0.000000 43 H 7.011934 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812450238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000009 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2168 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1149 255. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000066 -0.000000516 2 9 0.000000610 0.000001906 -0.000000479 3 9 0.000001281 -0.000000110 0.000000701 4 8 -0.000000420 -0.000000014 -0.000000235 5 1 -0.000000377 0.000000102 -0.000000215 6 7 0.000000895 -0.000000061 0.000000440 7 7 0.000000078 -0.000000051 0.000000092 8 7 0.000000397 -0.000000395 0.000000339 9 7 -0.000000277 -0.000000233 -0.000000011 10 7 -0.000000688 -0.000000589 -0.000000012 11 6 0.000000398 0.000000114 0.000000183 12 6 0.000000902 -0.000000400 0.000000610 13 6 0.000000272 -0.000000636 0.000000377 14 6 0.000000053 -0.000000167 0.000000091 15 6 0.000000519 0.000000341 0.000000108 16 6 0.000000374 0.000000893 -0.000000175 17 6 0.000000740 0.000001323 -0.000000187 18 6 0.000001314 0.000001317 0.000000112 19 6 0.000001517 0.000000720 0.000000427 20 6 0.000001124 0.000000340 0.000000397 21 6 0.000000091 -0.000000214 0.000000154 22 6 -0.000000320 -0.000000146 -0.000000106 23 6 -0.000001153 0.000000040 -0.000000591 24 6 -0.000000715 -0.000000160 -0.000000302 25 6 -0.000000726 -0.000000248 -0.000000258 26 6 -0.000001167 -0.000000167 -0.000000507 27 6 -0.000001168 -0.000000251 -0.000000459 28 6 -0.000000690 -0.000000438 -0.000000168 29 6 -0.000000248 -0.000000540 0.000000112 30 6 -0.000000268 -0.000000437 0.000000051 31 6 -0.000000672 -0.000000611 -0.000000187 32 1 0.000000224 0.000000372 -0.000000038 33 1 0.000001238 -0.000000602 0.000000860 34 1 -0.000000088 0.000000958 -0.000000436 35 1 0.000001494 0.000001567 0.000000113 36 1 0.000000355 -0.000000544 0.000000402 37 1 -0.000001552 0.000000146 -0.000000831 38 1 -0.000001544 -0.000000007 -0.000000758 39 1 -0.000001520 -0.000000181 -0.000000680 40 1 0.000000123 -0.000000694 0.000000343 41 1 0.000000099 -0.000000517 0.000000261 42 1 0.000000595 -0.000000817 0.000000630 43 1 -0.000000119 -0.000000977 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000012 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= 2.27D-11 DEPred=-1.25D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.33950339D-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: 0.90170 0.09830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 -0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 -0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00000 0.00000 -0.08939 D76 3.02497 0.00000 0.00000 0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D86 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D87 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00359 D88 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D89 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.215830D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736379 5.274836 7.320910 2 9 0 -1.123059 7.876796 3.772109 3 9 0 3.835507 9.718893 3.966030 4 8 0 3.139509 5.676845 4.877745 5 1 0 3.375751 5.429608 3.957692 6 7 0 5.315259 7.409271 0.968793 7 7 0 4.492614 6.003541 2.517641 8 7 0 4.995974 7.113675 3.109386 9 7 0 2.017742 7.547261 8.472104 10 7 0 -0.450945 9.375543 15.436315 11 6 0 4.704424 6.230974 1.235751 12 6 0 5.476665 7.937743 2.169081 13 6 0 4.934623 7.259121 4.554451 14 6 0 3.531352 6.986397 5.059809 15 6 0 2.381318 8.044126 4.921552 16 6 0 1.045417 7.519569 4.568106 17 6 0 0.091971 8.346691 4.105575 18 6 0 0.284461 9.777069 4.191865 19 6 0 1.559826 10.217621 4.181926 20 6 0 2.589994 9.395361 4.385756 21 6 0 3.041196 7.614140 6.291959 22 6 0 2.292247 6.927069 7.364076 23 6 0 1.092782 5.481150 8.897042 24 6 0 1.334489 6.743302 9.357973 25 6 0 0.942931 7.293601 10.668790 26 6 0 0.244973 6.523186 11.605693 27 6 0 -0.115640 7.053179 12.831497 28 6 0 0.219793 8.374861 13.142181 29 6 0 0.916695 9.154818 12.215388 30 6 0 1.272173 8.614031 10.991709 31 6 0 -0.151416 8.928555 14.411429 32 1 0 4.408222 5.522836 0.475167 33 1 0 5.924559 8.892985 2.399444 34 1 0 0.838227 6.466235 4.697955 35 1 0 -0.579185 10.397469 4.425229 36 1 0 3.648573 8.419271 6.691398 37 1 0 0.584087 4.666021 9.389172 38 1 0 -0.022991 5.497321 11.381919 39 1 0 -0.656127 6.448242 13.550077 40 1 0 1.176492 10.179085 12.456446 41 1 0 1.811948 9.211813 10.268428 42 1 0 5.280237 8.255157 4.811203 43 1 0 5.595953 6.520729 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845951 4.922571 4.201641 0.000000 5 H 3.744693 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037691 4.062937 4.797405 4.076061 7 N 5.585627 6.051326 4.041467 2.740021 1.910636 8 N 5.634112 6.201945 2.977866 2.939053 2.486127 9 N 2.562875 5.662436 5.322120 4.204312 5.168032 10 N 9.352004 11.779290 12.249856 11.749686 12.726852 11 C 6.837591 6.565165 4.513870 4.002517 3.133133 12 C 6.900881 6.791890 3.015779 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075690 7.056619 4.514657 5.441670 24 C 2.543135 6.206950 6.646975 4.946501 5.920775 25 C 3.989144 7.223063 7.692595 6.401176 7.377799 26 C 4.705533 8.066525 9.026014 7.372918 8.336042 27 C 6.079395 9.152363 10.065490 8.703589 9.673169 28 C 6.767377 9.478902 9.953972 9.170874 10.148370 29 C 6.299370 8.779687 8.768668 8.418919 9.386889 30 C 4.984022 7.642204 7.559865 7.035237 8.002686 31 C 8.196883 10.735242 11.208325 10.596931 11.574288 32 H 7.352853 6.856093 5.488262 4.584326 3.633548 33 H 7.406260 7.251605 2.738696 4.923621 4.573789 34 H 3.017615 2.587183 4.483211 2.439541 2.839297 35 H 6.323621 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691399 8.094054 5.282511 6.154464 38 H 4.431329 8.048681 9.365100 7.234495 8.165487 39 H 6.775211 9.892798 11.078171 9.497960 10.455023 40 H 7.123122 9.273952 8.908944 9.031075 9.981136 41 H 4.918674 7.252496 6.638685 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665216 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963402 3.794779 3.314530 3.603538 10.970625 16 C 5.585586 4.287880 4.230782 4.023355 11.126621 17 C 6.164487 5.232356 5.153831 4.838829 11.390301 18 C 6.426787 5.895005 5.519400 5.128036 11.275624 19 C 5.684570 5.397181 4.753098 5.074066 11.463575 20 C 4.800756 4.314424 3.553020 4.521193 11.461351 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201648 10.805741 10.184599 4.220037 3.506213 30 C 10.874596 9.433754 8.845834 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520328 34 H 5.902523 4.280467 4.497731 4.099277 11.199929 35 H 7.457932 6.976291 6.602814 5.589715 11.059149 36 H 6.045342 4.895754 4.043622 2.567280 9.705363 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810067 4.102910 5.626888 39 H 13.959575 12.182854 11.891050 5.843220 3.488421 40 H 12.520680 11.278815 10.552379 4.848626 3.489105 41 H 10.099780 8.806456 8.111232 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124138 43 H 4.151366 2.778091 2.083262 5.080775 12.382844 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143499 2.696361 1.568593 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478079 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391359 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291935 10.882152 8.500261 7.339172 7.180179 27 C 12.584529 12.072425 9.698302 8.585112 8.353682 28 C 12.902374 12.175168 9.860203 8.844150 8.506487 29 C 11.976986 11.099680 8.855923 7.920909 7.521888 30 C 10.613106 9.796626 7.529117 6.552901 6.196919 31 C 14.298763 13.510444 11.216721 10.236580 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484127 4.174892 2.766663 2.218302 35 H 7.446407 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003557 8.619525 7.404038 7.348692 39 H 13.432250 13.013717 10.622396 9.482048 9.285708 40 H 12.407170 11.372993 9.224492 8.393382 7.923653 41 H 9.941885 8.980692 6.798061 5.919336 5.502432 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180236 4.713452 4.635758 3.879627 23 C 4.785090 5.671958 6.422382 6.699597 6.157466 24 C 4.860966 5.630488 6.082350 6.238040 5.773444 25 C 6.105728 6.701412 6.967909 7.142119 6.826912 26 C 7.152701 7.720127 8.096553 8.395833 8.116404 27 C 8.357584 8.823718 9.067685 9.361408 9.172612 28 C 8.656093 9.037554 9.059720 9.245411 9.128760 29 C 7.821223 8.191600 8.072413 8.128941 8.010052 30 C 6.520118 6.991652 6.968939 7.001956 6.781279 31 C 10.015422 10.325136 10.263989 10.451449 10.404200 32 H 5.661055 6.307459 6.994122 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718331 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187423 7.815198 8.373032 8.753654 8.424293 39 H 9.204282 9.662421 9.977070 10.338323 10.159114 40 H 8.325630 8.618057 8.322297 8.283484 8.230932 41 H 5.995409 6.456587 6.291053 6.174198 5.936740 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010080 6.458025 8.786664 8.608776 9.785537 34 H 2.951543 3.071602 4.320592 4.694551 6.028795 35 H 4.933433 5.378254 6.852939 6.430167 7.136728 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351744 43 H 3.058582 4.074478 6.036184 6.089150 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247119 13.642955 12.775556 11.401225 33 H 11.073783 12.194123 12.174532 11.022705 9.774944 34 H 6.933400 8.210291 8.679301 7.984136 6.664283 35 H 8.200510 9.058945 8.984128 8.029222 7.051726 36 H 6.271357 7.330506 7.305553 6.206339 4.917101 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632422 9.740911 9.748211 8.641287 7.375095 43 H 8.490018 9.696159 9.919906 8.982794 7.668590 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069459 5.609527 6.086300 0.000000 35 H 10.102717 8.014940 6.976100 4.187844 0.000000 36 H 8.619638 6.899850 4.881126 3.960581 5.188711 37 H 6.628214 9.737434 9.759312 5.031190 7.670947 38 H 4.579060 11.772576 11.295520 6.808515 8.527388 39 H 2.673688 14.051949 13.176450 8.977387 9.943096 40 H 2.673786 13.254273 11.195601 8.607779 8.223778 41 H 4.593419 10.782260 8.884601 6.286215 6.423883 42 H 11.050822 5.198769 2.576540 4.790043 6.250704 43 H 11.275516 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334079 4.693354 2.450718 0.000000 40 H 6.514898 6.336639 4.950988 4.298106 0.000000 41 H 4.098348 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882804 10.717895 8.887742 43 H 3.195255 6.906438 8.553794 10.580855 9.396904 41 42 43 41 H 0.000000 42 H 6.536476 0.000000 43 H 7.011936 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812855187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1152 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2842 562. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000000111 -0.000000534 2 9 0.000000641 0.000001876 -0.000000504 3 9 0.000001434 -0.000000021 0.000000713 4 8 -0.000000415 0.000000019 -0.000000205 5 1 -0.000000365 0.000000096 -0.000000228 6 7 0.000000928 -0.000000107 0.000000484 7 7 0.000000049 -0.000000068 0.000000063 8 7 0.000000402 -0.000000359 0.000000371 9 7 -0.000000211 -0.000000281 -0.000000045 10 7 -0.000000614 -0.000000667 -0.000000023 11 6 0.000000421 0.000000118 0.000000130 12 6 0.000000896 -0.000000385 0.000000590 13 6 0.000000231 -0.000000634 0.000000389 14 6 0.000000068 -0.000000167 0.000000131 15 6 0.000000468 0.000000220 0.000000132 16 6 0.000000333 0.000000909 -0.000000194 17 6 0.000000807 0.000001461 -0.000000188 18 6 0.000001263 0.000001176 0.000000127 19 6 0.000001339 0.000000881 0.000000378 20 6 0.000001085 0.000000233 0.000000467 21 6 0.000000093 -0.000000259 0.000000165 22 6 -0.000000344 -0.000000111 -0.000000128 23 6 -0.000001172 0.000000033 -0.000000589 24 6 -0.000000741 -0.000000129 -0.000000291 25 6 -0.000000736 -0.000000246 -0.000000263 26 6 -0.000001264 -0.000000131 -0.000000552 27 6 -0.000001212 -0.000000218 -0.000000479 28 6 -0.000000687 -0.000000438 -0.000000141 29 6 -0.000000176 -0.000000576 0.000000153 30 6 -0.000000205 -0.000000462 0.000000082 31 6 -0.000000701 -0.000000544 -0.000000187 32 1 0.000000233 0.000000368 -0.000000036 33 1 0.000001240 -0.000000599 0.000000866 34 1 -0.000000076 0.000000963 -0.000000431 35 1 0.000001544 0.000001542 0.000000066 36 1 0.000000360 -0.000000537 0.000000394 37 1 -0.000001558 0.000000132 -0.000000820 38 1 -0.000001592 0.000000002 -0.000000781 39 1 -0.000001549 -0.000000173 -0.000000695 40 1 0.000000168 -0.000000711 0.000000360 41 1 0.000000127 -0.000000525 0.000000270 42 1 0.000000598 -0.000000813 0.000000633 43 1 -0.000000114 -0.000000979 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000089 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 Trust test= 0.00D+00 RLast= 4.16D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.38328985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06497 0.93503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 0.00000 0.00000 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2.12660 -0.00000 -0.00000 0.00000 -0.00000 2.12660 A41 2.05312 0.00000 -0.00000 -0.00000 -0.00000 2.05312 A42 2.11294 -0.00000 -0.00000 0.00000 -0.00000 2.11294 A43 2.10979 -0.00000 0.00000 -0.00000 0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 0.00000 2.18936 A45 2.02613 -0.00000 -0.00000 0.00000 -0.00000 2.02613 A46 2.14609 -0.00000 -0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 -0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 -0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 -0.00000 -0.00000 0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A54 2.24922 0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 -0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 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3.14159 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12495 0.00000 -0.00000 0.00000 0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 -0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 0.00000 -0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 -0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 0.00000 -0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 0.00000 3.13482 D18 -3.12942 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0.00000 0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 -0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03781 0.00000 -0.00000 -0.00000 -0.00000 -0.03781 D40 -2.56360 0.00000 -0.00000 0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 -0.00000 0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 -0.00000 0.00000 2.90048 D51 2.32410 0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80303 0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02728 -0.00000 -0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 -0.00000 -0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 -0.00000 -0.00000 3.02496 D77 1.25000 -0.00000 -0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 -0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D86 -0.00276 -0.00000 -0.00000 0.00000 -0.00000 -0.00276 D87 -0.00359 -0.00000 -0.00000 0.00000 -0.00000 -0.00359 D88 3.13799 -0.00000 -0.00000 0.00000 -0.00000 3.13798 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.723224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736374 5.274838 7.320909 2 9 0 -1.123059 7.876792 3.772101 3 9 0 3.835506 9.718893 3.966031 4 8 0 3.139509 5.676845 4.877746 5 1 0 3.375752 5.429609 3.957693 6 7 0 5.315262 7.409271 0.968795 7 7 0 4.492616 6.003541 2.517643 8 7 0 4.995975 7.113675 3.109388 9 7 0 2.017740 7.547262 8.472104 10 7 0 -0.450937 9.375540 15.436319 11 6 0 4.704427 6.230974 1.235753 12 6 0 5.476667 7.937744 2.169083 13 6 0 4.934622 7.259123 4.554453 14 6 0 3.531351 6.986397 5.059810 15 6 0 2.381316 8.044126 4.921550 16 6 0 1.045416 7.519568 4.568102 17 6 0 0.091970 8.346689 4.105569 18 6 0 0.284459 9.777067 4.191858 19 6 0 1.559823 10.217620 4.181922 20 6 0 2.589992 9.395360 4.385754 21 6 0 3.041193 7.614141 6.291959 22 6 0 2.292244 6.927070 7.364075 23 6 0 1.092778 5.481152 8.897041 24 6 0 1.334486 6.743303 9.357973 25 6 0 0.942931 7.293601 10.668791 26 6 0 0.244971 6.523187 11.605693 27 6 0 -0.115639 7.053179 12.831498 28 6 0 0.219797 8.374861 13.142184 29 6 0 0.916700 9.154816 12.215391 30 6 0 1.272176 8.614030 10.991711 31 6 0 -0.151410 8.928553 14.411433 32 1 0 4.408226 5.522836 0.475169 33 1 0 5.924561 8.892986 2.399446 34 1 0 0.838227 6.466234 4.697952 35 1 0 -0.579188 10.397467 4.425221 36 1 0 3.648569 8.419273 6.691398 37 1 0 0.584082 4.666023 9.389171 38 1 0 -0.022996 5.497323 11.381918 39 1 0 -0.656128 6.448243 13.550078 40 1 0 1.176500 10.179083 12.456450 41 1 0 1.811952 9.211811 10.268430 42 1 0 5.280235 8.255159 4.811205 43 1 0 5.595952 6.520731 5.014231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247910 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062937 4.797405 4.076061 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662440 5.322119 4.204312 5.168032 10 N 9.352004 11.779302 12.249857 11.749686 12.726852 11 C 6.837591 6.565164 4.513870 4.002517 3.133133 12 C 6.900881 6.791889 3.015779 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618588 2.337415 3.603349 2.806552 3.189199 17 C 4.741175 1.344730 3.989546 4.124539 4.394820 18 C 5.671779 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056619 4.514658 5.441670 24 C 2.543135 6.206955 6.646975 4.946501 5.920775 25 C 3.989144 7.223070 7.692595 6.401176 7.377799 26 C 4.705533 8.066531 9.026013 7.372918 8.336042 27 C 6.079395 9.152371 10.065490 8.703589 9.673169 28 C 6.767377 9.478912 9.953972 9.170874 10.148370 29 C 6.299369 8.779698 8.768669 8.418919 9.386889 30 C 4.984022 7.642214 7.559865 7.035237 8.002685 31 C 8.196883 10.735254 11.208325 10.596930 11.574288 32 H 7.352853 6.856091 5.488262 4.584326 3.633548 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017614 2.587183 4.483211 2.439541 2.839297 35 H 6.323619 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620054 3.025159 3.327068 4.060254 37 H 2.444614 6.691400 8.094053 5.282511 6.154464 38 H 4.431330 8.048685 9.365099 7.234495 8.165488 39 H 6.775211 9.892805 11.078171 9.497960 10.455023 40 H 7.123122 9.273964 8.908945 9.031074 9.981136 41 H 4.918674 7.252506 6.638685 6.581631 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665215 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602167 13 C 3.608930 2.433198 1.453661 4.892772 12.324710 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603539 10.970628 16 C 5.585586 4.287879 4.230781 4.023358 11.126627 17 C 6.164486 5.232354 5.153830 4.838832 11.390311 18 C 6.426786 5.895004 5.519400 5.128040 11.275634 19 C 5.684570 5.397180 4.753098 5.074068 11.463582 20 C 4.800756 4.314424 3.553020 4.521194 11.461354 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045157 9.752329 3.743103 4.826375 27 C 13.051637 11.345191 10.984156 4.878498 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805740 10.184597 4.220037 3.506213 30 C 10.874596 9.433754 8.845833 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902523 4.280466 4.497731 4.099280 11.199934 35 H 7.457931 6.976290 6.602813 5.589719 11.059162 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961043 9.810067 4.102910 5.626888 39 H 13.959575 12.182854 11.891050 5.843220 3.488421 40 H 12.520680 11.278814 10.552377 4.848626 3.489105 41 H 10.099780 8.806456 8.111230 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124135 43 H 4.151366 2.778091 2.083262 5.080774 12.382840 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736913 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870417 4.958933 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025019 4.833169 4.740237 25 C 10.210790 9.654777 7.302049 6.185060 5.971852 26 C 11.291935 10.882151 8.500260 7.339172 7.180181 27 C 12.584529 12.072425 9.698300 8.585111 8.353684 28 C 12.902374 12.175167 9.860201 8.844150 8.506489 29 C 11.976986 11.099679 8.855920 7.920908 7.521891 30 C 10.613106 9.796625 7.529115 6.552901 6.196921 31 C 14.298763 13.510443 11.216718 10.236579 9.861784 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217462 11.003557 8.619524 7.404038 7.348692 39 H 13.432250 13.013717 10.622395 9.482048 9.285709 40 H 12.407170 11.372992 9.224489 8.393381 7.923656 41 H 9.941884 8.980691 6.798058 5.919335 5.502435 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663989 2.647629 22 C 3.118188 4.180237 4.713453 4.635759 3.879627 23 C 4.785090 5.671959 6.422383 6.699598 6.157466 24 C 4.860968 5.630492 6.082353 6.238042 5.773445 25 C 6.105732 6.701418 6.967915 7.142122 6.826914 26 C 7.152704 7.720131 8.096557 8.395836 8.116405 27 C 8.357588 8.823724 9.067691 9.361412 9.172614 28 C 8.656098 9.037562 9.059729 9.245416 9.128763 29 C 7.821229 8.191609 8.072422 8.128947 8.010055 30 C 6.520124 6.991660 6.968948 7.001962 6.781282 31 C 10.015427 10.325145 10.263998 10.451455 10.404203 32 H 5.661054 6.307457 6.994120 6.625286 5.796128 33 H 5.513202 6.101509 5.983735 4.897224 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405512 3.727517 2.718331 37 H 5.621232 6.458012 7.295519 7.673835 7.171087 38 H 7.187424 7.815201 8.373034 8.753655 8.424293 39 H 9.204285 9.662426 9.977076 10.338326 10.159115 40 H 8.325637 8.618067 8.322309 8.283492 8.230936 41 H 5.995415 6.456596 6.291063 6.174205 5.936743 42 H 4.305100 5.236831 5.259047 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010081 6.458025 8.786664 8.608776 9.785537 34 H 2.951543 3.071603 4.320593 4.694554 6.028798 35 H 4.933434 5.378256 6.852940 6.430171 7.136735 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207072 7.351743 43 H 3.058583 4.074478 6.036184 6.089148 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925685 13.247120 13.642956 12.775557 11.401226 33 H 11.073783 12.194122 12.174530 11.022704 9.774943 34 H 6.933403 8.210294 8.679306 7.984142 6.664288 35 H 8.200516 9.058953 8.984139 8.029235 7.051736 36 H 6.271357 7.330505 7.305552 6.206338 4.917099 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740910 9.748209 8.641285 7.375092 43 H 8.490017 9.696156 9.919902 8.982790 7.668586 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069464 5.609527 6.086300 0.000000 35 H 10.102729 8.014938 6.976100 4.187844 0.000000 36 H 8.619637 6.899850 4.881126 3.960582 5.188712 37 H 6.628214 9.737435 9.759312 5.031190 7.670948 38 H 4.579060 11.772577 11.295520 6.808516 8.527391 39 H 2.673688 14.051950 13.176449 8.977391 9.943103 40 H 2.673786 13.254274 11.195599 8.607785 8.223793 41 H 4.593419 10.782261 8.884600 6.286220 6.423895 42 H 11.050819 5.198769 2.576540 4.790043 6.250704 43 H 11.275512 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634694 2.242910 0.000000 39 H 8.334078 4.693354 2.450718 0.000000 40 H 6.514897 6.336639 4.950988 4.298106 0.000000 41 H 4.098346 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882804 10.717894 8.887739 43 H 3.195255 6.906438 8.553794 10.580853 9.396899 41 42 43 41 H 0.000000 42 H 6.536473 0.000000 43 H 7.011932 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811770595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3293 2685. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000935 0.000000121 -0.000000524 2 9 0.000000612 0.000001904 -0.000000457 3 9 0.000001507 -0.000000033 0.000000608 4 8 -0.000000424 0.000000020 -0.000000212 5 1 -0.000000376 0.000000099 -0.000000234 6 7 0.000000853 -0.000000095 0.000000511 7 7 0.000000051 -0.000000126 0.000000082 8 7 0.000000447 -0.000000345 0.000000394 9 7 -0.000000262 -0.000000267 -0.000000120 10 7 -0.000000715 -0.000000589 -0.000000036 11 6 0.000000412 0.000000178 0.000000101 12 6 0.000000920 -0.000000399 0.000000513 13 6 0.000000252 -0.000000652 0.000000407 14 6 0.000000050 -0.000000158 0.000000136 15 6 0.000000485 0.000000127 0.000000143 16 6 0.000000288 0.000000928 -0.000000246 17 6 0.000000876 0.000001475 -0.000000174 18 6 0.000001260 0.000001183 0.000000189 19 6 0.000001252 0.000000917 0.000000378 20 6 0.000001062 0.000000222 0.000000501 21 6 0.000000083 -0.000000270 0.000000179 22 6 -0.000000315 -0.000000107 -0.000000117 23 6 -0.000001151 0.000000003 -0.000000585 24 6 -0.000000733 -0.000000119 -0.000000264 25 6 -0.000000713 -0.000000251 -0.000000253 26 6 -0.000001165 -0.000000175 -0.000000499 27 6 -0.000001158 -0.000000218 -0.000000447 28 6 -0.000000709 -0.000000420 -0.000000135 29 6 -0.000000278 -0.000000554 0.000000128 30 6 -0.000000262 -0.000000429 0.000000061 31 6 -0.000000636 -0.000000627 -0.000000224 32 1 0.000000219 0.000000374 -0.000000023 33 1 0.000001240 -0.000000605 0.000000870 34 1 -0.000000072 0.000000985 -0.000000431 35 1 0.000001580 0.000001528 0.000000089 36 1 0.000000365 -0.000000543 0.000000389 37 1 -0.000001562 0.000000124 -0.000000813 38 1 -0.000001538 -0.000000018 -0.000000759 39 1 -0.000001518 -0.000000185 -0.000000686 40 1 0.000000116 -0.000000696 0.000000333 41 1 0.000000097 -0.000000514 0.000000255 42 1 0.000000606 -0.000000808 0.000000630 43 1 -0.000000112 -0.000000981 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000039 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.05D-11 DEPred=-6.72D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 7.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.88758403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86614 0.13386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 -0.00000 0.00000 0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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1.79680 0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 -0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 -0.00000 -0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 -0.00000 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3.04041 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 -0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00001 0.00001 -0.08938 D76 3.02496 0.00000 0.00000 0.00001 0.00001 3.02498 D77 1.25000 0.00000 0.00000 0.00001 0.00001 1.25001 D78 -1.91883 0.00000 0.00000 0.00001 0.00001 -1.91882 D79 -2.68621 0.00000 0.00000 0.00001 0.00001 -2.68620 D80 0.42814 0.00000 0.00000 0.00001 0.00001 0.42815 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D86 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D87 -0.00359 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D88 3.13798 0.00000 0.00000 -0.00000 0.00000 3.13798 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.790393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736399 5.274827 7.320917 2 9 0 -1.123059 7.876803 3.772133 3 9 0 3.835511 9.718891 3.966034 4 8 0 3.139513 5.676841 4.877743 5 1 0 3.375749 5.429607 3.957688 6 7 0 5.315245 7.409275 0.968784 7 7 0 4.492604 6.003543 2.517633 8 7 0 4.995970 7.113674 3.109379 9 7 0 2.017750 7.547257 8.472105 10 7 0 -0.450975 9.375555 15.436297 11 6 0 4.704409 6.230979 1.235742 12 6 0 5.476658 7.937744 2.169073 13 6 0 4.934627 7.259117 4.554444 14 6 0 3.531357 6.986393 5.059808 15 6 0 2.381324 8.044124 4.921557 16 6 0 1.045421 7.519570 4.568116 17 6 0 0.091973 8.346695 4.105594 18 6 0 0.284466 9.777072 4.191888 19 6 0 1.559831 10.217623 4.181943 20 6 0 2.590000 9.395360 4.385764 21 6 0 3.041207 7.614134 6.291961 22 6 0 2.292260 6.927063 7.364079 23 6 0 1.092798 5.481143 8.897047 24 6 0 1.334499 6.743297 9.357975 25 6 0 0.942934 7.293599 10.668789 26 6 0 0.244973 6.523186 11.605691 27 6 0 -0.115648 7.053183 12.831491 28 6 0 0.219780 8.374867 13.142172 29 6 0 0.916685 9.154821 12.215380 30 6 0 1.272171 8.614031 10.991705 31 6 0 -0.151438 8.928564 14.411416 32 1 0 4.408201 5.522844 0.475158 33 1 0 5.924556 8.892984 2.399436 34 1 0 0.838230 6.466236 4.697964 35 1 0 -0.579178 10.397473 4.425259 36 1 0 3.648586 8.419263 6.691400 37 1 0 0.584105 4.666013 9.389178 38 1 0 -0.022988 5.497320 11.381919 39 1 0 -0.656138 6.448247 13.550070 40 1 0 1.176478 10.179091 12.456435 41 1 0 1.811948 9.211812 10.268424 42 1 0 5.280243 8.255152 4.811197 43 1 0 5.595958 6.520723 5.014216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950733 5.293232 0.000000 4 O 2.845952 4.922572 4.201642 0.000000 5 H 3.744694 5.124692 4.313862 0.981547 0.000000 6 N 7.596947 7.037692 4.062936 4.797405 4.076061 7 N 5.585627 6.051326 4.041466 2.740020 1.910635 8 N 5.634112 6.201945 2.977865 2.939053 2.486126 9 N 2.562875 5.662421 5.322117 4.204312 5.168033 10 N 9.352004 11.779248 12.249848 11.749687 12.726853 11 C 6.837592 6.565165 4.513868 4.002516 3.133133 12 C 6.900881 6.791891 3.015778 4.232118 3.728768 13 C 4.671128 6.139145 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958953 1.378990 1.913756 15 C 3.720465 3.691866 2.415063 2.486121 2.958652 16 C 3.618595 2.337415 3.603349 2.806553 3.189200 17 C 4.741182 1.344730 3.989546 4.124540 4.394822 18 C 5.671785 2.401738 3.558696 5.043172 5.339600 19 C 5.857949 3.584032 2.339673 4.857801 5.125714 20 C 5.130550 4.058246 1.353568 3.790961 4.065445 21 C 2.869430 4.874386 3.235871 2.400579 3.214484 22 C 1.743768 5.046631 4.660755 2.909082 3.875541 23 C 1.714927 6.075685 7.056619 4.514658 5.441671 24 C 2.543135 6.206936 6.646974 4.946502 5.920776 25 C 3.989144 7.223040 7.692592 6.401177 7.377800 26 C 4.705533 8.066500 9.026010 7.372919 8.336044 27 C 6.079396 9.152332 10.065485 8.703591 9.673170 28 C 6.767377 9.478866 9.953965 9.170876 10.148371 29 C 6.299370 8.779653 8.768662 8.418921 9.386889 30 C 4.984022 7.642175 7.559860 7.035238 8.002686 31 C 8.196883 10.735203 11.208318 10.596932 11.574289 32 H 7.352853 6.856092 5.488260 4.584325 3.633547 33 H 7.406260 7.251607 2.738696 4.923621 4.573789 34 H 3.017622 2.587183 4.483211 2.439542 2.839297 35 H 6.323625 2.660105 4.490082 6.026422 6.367084 36 H 3.733662 5.620051 3.025160 3.327068 4.060254 37 H 2.444614 6.691395 8.094054 5.282511 6.154465 38 H 4.431330 8.048660 9.365097 7.234497 8.165489 39 H 6.775212 9.892766 11.078166 9.497962 10.455024 40 H 7.123122 9.273915 8.908937 9.031076 9.981137 41 H 4.918674 7.252470 6.638679 6.581633 7.521698 42 H 5.266864 6.498082 2.223529 3.351841 3.512730 43 H 4.665761 6.966126 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149522 0.000000 10 N 15.697913 14.237322 13.665220 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830432 15.431205 12 C 1.321373 2.197951 1.339525 7.200329 14.602170 13 C 3.608930 2.433198 1.453661 4.892776 12.324721 14 C 4.483030 2.890094 2.442430 3.774831 11.368315 15 C 4.963400 3.794776 3.314529 3.603533 10.970615 16 C 5.585585 4.287878 4.230781 4.023346 11.126600 17 C 6.164487 5.232354 5.153831 4.838816 11.390267 18 C 6.426787 5.895004 5.519401 5.128022 11.275586 19 C 5.684571 5.397181 4.753099 5.074055 11.463547 20 C 4.800755 4.314422 3.553019 4.521187 11.461335 21 C 5.792187 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402077 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169171 2.303245 7.766047 24 C 9.309586 7.570413 7.251794 1.377661 6.860226 25 C 10.640516 8.983638 8.579286 2.458656 5.385783 26 C 11.816793 10.045158 9.752332 3.743103 4.826375 27 C 13.051636 11.345193 10.984160 4.878498 3.505835 28 C 13.232064 11.694487 11.183002 5.072195 2.591197 29 C 12.201647 10.805742 10.184602 4.220037 3.506212 30 C 10.874595 9.433755 8.845836 2.835891 4.827376 31 C 14.590998 13.099044 12.550923 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588577 16.195390 33 H 2.149283 3.226969 2.128905 7.345163 14.520331 34 H 5.902522 4.280465 4.497731 4.099270 11.199910 35 H 7.457933 6.976290 6.602814 5.589699 11.059101 36 H 6.045342 4.895753 4.043622 2.567281 9.705366 37 H 10.040528 8.017698 8.055525 3.346330 7.734263 38 H 11.856883 9.961044 9.810070 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488421 40 H 12.520679 11.278816 10.552382 4.848626 3.489105 41 H 10.099779 8.806456 8.111234 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954516 12.124146 43 H 4.151366 2.778092 2.083262 5.080781 12.382861 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070648 3.611871 1.516224 0.000000 15 C 4.719052 4.143499 2.696361 1.568593 0.000000 16 C 5.114037 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736915 4.983531 3.819726 2.449178 18 C 6.391358 5.868029 5.300522 4.368464 2.816441 19 C 5.870417 4.958935 4.503416 3.885668 2.438438 20 C 4.940311 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871228 2.616973 2.687316 23 C 8.503033 8.397544 6.064572 4.789232 4.902417 24 C 8.808486 8.382393 6.025023 4.833169 4.740232 25 C 10.210789 9.654778 7.302055 6.185061 5.971844 26 C 11.291934 10.882153 8.500266 7.339173 7.180173 27 C 12.584528 12.072427 9.698308 8.585113 8.353675 28 C 12.902373 12.175169 9.860210 8.844151 8.506478 29 C 11.976984 11.099681 8.855929 7.920909 7.521879 30 C 10.613105 9.796627 7.529123 6.552902 6.196911 31 C 14.298762 13.510446 11.216728 10.236580 9.861771 32 H 1.080594 3.137306 4.464565 4.891814 5.498686 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446407 6.914752 6.345707 5.379091 3.814333 36 H 5.972231 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315107 7.001848 5.728342 5.882284 38 H 11.217461 11.003559 8.619529 7.404039 7.348687 39 H 13.432249 13.013719 10.622402 9.482049 9.285700 40 H 12.407168 11.372995 9.224499 8.393382 7.923643 41 H 9.941883 8.980693 6.798066 5.919336 5.502424 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344293 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638891 3.743639 4.085124 3.663988 2.647629 22 C 3.118185 4.180232 4.713447 4.635755 3.879626 23 C 4.785088 5.671954 6.422377 6.699594 6.157465 24 C 4.860958 5.630476 6.082337 6.238030 5.773439 25 C 6.105716 6.701393 6.967888 7.142103 6.826904 26 C 7.152688 7.720107 8.096531 8.395817 8.116395 27 C 8.357569 8.823693 9.067657 9.361388 9.172601 28 C 8.656075 9.037526 9.059688 9.245387 9.128747 29 C 7.821206 8.191572 8.072380 8.128917 8.010039 30 C 6.520103 6.991628 6.968912 7.001936 6.781268 31 C 10.015402 10.325105 10.263953 10.451422 10.404185 32 H 5.661052 6.307457 6.994120 6.625286 5.796126 33 H 5.513203 6.101510 5.983737 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477679 4.397858 4.405509 3.727515 2.718331 37 H 5.621231 6.458009 7.295515 7.673833 7.171086 38 H 7.187413 7.815182 8.373014 8.753641 8.424286 39 H 9.204266 9.662396 9.977043 10.338303 10.159103 40 H 8.325611 8.618026 8.322262 8.283457 8.230918 41 H 5.995395 6.456564 6.291027 6.174178 5.936728 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419851 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330668 7.342088 9.051068 9.478481 10.911176 33 H 5.010081 6.458026 8.786665 8.608777 9.785539 34 H 2.951543 3.071601 4.320591 4.694544 6.028784 35 H 4.933431 5.378249 6.852933 6.430151 7.136702 36 H 1.084755 2.125742 4.475431 3.908259 4.940374 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207076 7.351749 43 H 3.058583 4.074480 6.036186 6.089156 7.363570 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247117 13.642952 12.775553 11.401222 33 H 11.073786 12.194125 12.174534 11.022707 9.774946 34 H 6.933389 8.210277 8.679285 7.984121 6.664270 35 H 8.200483 9.058911 8.984088 8.029183 7.051693 36 H 6.271359 7.330508 7.305556 6.206342 4.917103 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740918 9.748218 8.641294 7.375101 43 H 8.490029 9.696171 9.919920 8.982808 7.668601 31 32 33 34 35 31 C 0.000000 32 H 15.053522 0.000000 33 H 13.461301 4.166536 0.000000 34 H 10.069441 5.609525 6.086300 0.000000 35 H 10.102672 8.014939 6.976102 4.187844 0.000000 36 H 8.619641 6.899849 4.881127 3.960581 5.188708 37 H 6.628215 9.737434 9.759313 5.031190 7.670942 38 H 4.579060 11.772575 11.295522 6.808506 8.527366 39 H 2.673688 14.051947 13.176452 8.977373 9.943062 40 H 2.673785 13.254270 11.195604 8.607763 8.223735 41 H 4.593418 10.782257 8.884603 6.286202 6.423851 42 H 11.050830 5.198768 2.576540 4.790043 6.250703 43 H 11.275532 4.796830 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634695 2.242911 0.000000 39 H 8.334081 4.693355 2.450718 0.000000 40 H 6.514902 6.336639 4.950988 4.298106 0.000000 41 H 4.098350 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882808 10.717902 8.887750 43 H 3.195255 6.906440 8.553803 10.580867 9.396919 41 42 43 41 H 0.000000 42 H 6.536482 0.000000 43 H 7.011946 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203066 0.0637708 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4817407553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000015 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2254 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2330 1499. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001031 0.000000075 -0.000000540 2 9 0.000000621 0.000001892 -0.000000512 3 9 0.000001169 -0.000000120 0.000000741 4 8 -0.000000445 0.000000032 -0.000000193 5 1 -0.000000369 0.000000094 -0.000000229 6 7 0.000000943 -0.000000108 0.000000440 7 7 0.000000140 0.000000019 0.000000031 8 7 0.000000385 -0.000000391 0.000000331 9 7 -0.000000254 -0.000000245 0.000000071 10 7 -0.000000581 -0.000000728 -0.000000183 11 6 0.000000351 -0.000000009 0.000000182 12 6 0.000000866 -0.000000328 0.000000728 13 6 0.000000220 -0.000000610 0.000000362 14 6 0.000000099 -0.000000202 0.000000105 15 6 0.000000503 0.000000427 0.000000172 16 6 0.000000390 0.000000878 -0.000000141 17 6 0.000000636 0.000001283 -0.000000184 18 6 0.000001331 0.000001348 0.000000020 19 6 0.000001658 0.000000607 0.000000427 20 6 0.000001173 0.000000433 0.000000397 21 6 0.000000164 -0.000000181 0.000000061 22 6 -0.000000380 -0.000000154 -0.000000104 23 6 -0.000001174 0.000000087 -0.000000571 24 6 -0.000000723 -0.000000186 -0.000000333 25 6 -0.000000755 -0.000000253 -0.000000264 26 6 -0.000001178 -0.000000141 -0.000000558 27 6 -0.000001173 -0.000000355 -0.000000517 28 6 -0.000000663 -0.000000501 -0.000000208 29 6 -0.000000166 -0.000000502 0.000000030 30 6 -0.000000266 -0.000000467 0.000000031 31 6 -0.000000798 -0.000000378 0.000000166 32 1 0.000000250 0.000000356 -0.000000060 33 1 0.000001241 -0.000000589 0.000000854 34 1 -0.000000095 0.000000900 -0.000000429 35 1 0.000001445 0.000001604 0.000000108 36 1 0.000000368 -0.000000545 0.000000406 37 1 -0.000001538 0.000000154 -0.000000835 38 1 -0.000001561 -0.000000003 -0.000000764 39 1 -0.000001521 -0.000000190 -0.000000656 40 1 0.000000143 -0.000000681 0.000000367 41 1 0.000000089 -0.000000513 0.000000268 42 1 0.000000598 -0.000000830 0.000000639 43 1 -0.000000111 -0.000000980 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000068 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= 6.18D-11 DEPred=-6.79D-12 R=-9.11D+00 Trust test=-9.11D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.17168841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57378 0.42622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R5 1.85485 0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 0.00000 0.00000 2.96421 R22 2.77250 -0.00000 0.00000 -0.00000 -0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 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2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14182 0.00000 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3.04040 D55 -2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00001 1.18737 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00001 -2.08269 D59 -0.21595 -0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 -0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 -0.00001 -0.00002 -0.00002 -0.08940 D76 3.02498 -0.00000 -0.00001 -0.00002 -0.00002 3.02495 D77 1.25001 -0.00000 -0.00001 -0.00002 -0.00002 1.24999 D78 -1.91882 -0.00000 -0.00001 -0.00002 -0.00002 -1.91884 D79 -2.68620 -0.00000 -0.00000 -0.00001 -0.00002 -2.68622 D80 0.42815 -0.00000 -0.00000 -0.00002 -0.00002 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13970 -0.00000 -0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13884 0.00000 0.00000 0.00001 0.00001 3.13886 D86 -0.00276 -0.00000 0.00000 0.00001 0.00001 -0.00275 D87 -0.00360 -0.00000 0.00000 0.00001 0.00001 -0.00359 D88 3.13798 -0.00000 -0.00000 0.00001 0.00001 3.13799 D89 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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=-2.614084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736351 5.274846 7.320901 2 9 0 -1.123058 7.876788 3.772075 3 9 0 3.835503 9.718896 3.966032 4 8 0 3.139505 5.676848 4.877748 5 1 0 3.375752 5.429609 3.957697 6 7 0 5.315276 7.409266 0.968804 7 7 0 4.492626 6.003539 2.517651 8 7 0 4.995978 7.113676 3.109396 9 7 0 2.017731 7.547265 8.472103 10 7 0 -0.450905 9.375528 15.436337 11 6 0 4.704444 6.230969 1.235761 12 6 0 5.476673 7.937743 2.169091 13 6 0 4.934619 7.259126 4.554460 14 6 0 3.531345 6.986400 5.059811 15 6 0 2.381310 8.044128 4.921545 16 6 0 1.045412 7.519568 4.568091 17 6 0 0.091968 8.346687 4.105550 18 6 0 0.284455 9.777065 4.191837 19 6 0 1.559819 10.217620 4.181907 20 6 0 2.589988 9.395362 4.385748 21 6 0 3.041182 7.614145 6.291957 22 6 0 2.292230 6.927076 7.364072 23 6 0 1.092758 5.481159 8.897034 24 6 0 1.334475 6.743307 9.357971 25 6 0 0.942927 7.293603 10.668792 26 6 0 0.244976 6.523186 11.605698 27 6 0 -0.115626 7.053174 12.831507 28 6 0 0.219811 8.374855 13.142193 29 6 0 0.916706 9.154814 12.215397 30 6 0 1.272173 8.614031 10.991713 31 6 0 -0.151386 8.928544 14.411447 32 1 0 4.408249 5.522828 0.475178 33 1 0 5.924563 8.892987 2.399455 34 1 0 0.838224 6.466233 4.697941 35 1 0 -0.579194 10.397464 4.425192 36 1 0 3.648555 8.419278 6.691397 37 1 0 0.584058 4.666032 9.389163 38 1 0 -0.022991 5.497321 11.381923 39 1 0 -0.656107 6.448236 13.550090 40 1 0 1.176506 10.179081 12.456456 41 1 0 1.811943 9.211815 10.268429 42 1 0 5.280229 8.255163 4.811212 43 1 0 5.595947 6.520736 5.014243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247902 0.000000 3 F 5.950728 5.293232 0.000000 4 O 2.845952 4.922569 4.201642 0.000000 5 H 3.744694 5.124688 4.313864 0.981546 0.000000 6 N 7.596947 7.037688 4.062942 4.797405 4.076061 7 N 5.585630 6.051325 4.041472 2.740022 1.910637 8 N 5.634114 6.201942 2.977868 2.939054 2.486127 9 N 2.562875 5.662455 5.322119 4.204311 5.168032 10 N 9.352004 11.779346 12.249860 11.749684 12.726852 11 C 6.837592 6.565164 4.513876 4.002518 3.133134 12 C 6.900882 6.791886 3.015782 4.232118 3.728768 13 C 4.671132 6.139143 2.757675 2.414654 2.476554 14 C 3.356181 4.910653 2.958952 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958653 16 C 3.618582 2.337415 3.603349 2.806551 3.189199 17 C 4.741169 1.344730 3.989546 4.124538 4.394819 18 C 5.671774 2.401738 3.558696 5.043170 5.339598 19 C 5.857940 3.584032 2.339673 4.857800 5.125713 20 C 5.130543 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874389 3.235869 2.400578 3.214484 22 C 1.743768 5.046640 4.660753 2.909081 3.875541 23 C 1.714927 6.075696 7.056617 4.514658 5.441671 24 C 2.543135 6.206970 6.646975 4.946501 5.920775 25 C 3.989144 7.223095 7.692596 6.401175 7.377799 26 C 4.705533 8.066561 9.026015 7.372917 8.336042 27 C 6.079395 9.152407 10.065492 8.703588 9.673169 28 C 6.767377 9.478949 9.953974 9.170873 10.148370 29 C 6.299369 8.779730 8.768670 8.418918 9.386888 30 C 4.984022 7.642239 7.559866 7.035236 8.002685 31 C 8.196883 10.735295 11.208328 10.596929 11.574288 32 H 7.352854 6.856093 5.488269 4.584327 3.633549 33 H 7.406261 7.251600 2.738697 4.923621 4.573788 34 H 3.017607 2.587183 4.483212 2.439540 2.839296 35 H 6.323614 2.660105 4.490082 6.026421 6.367082 36 H 3.733665 5.620055 3.025156 3.327068 4.060253 37 H 2.444614 6.691403 8.094052 5.282511 6.154464 38 H 4.431329 8.048714 9.365101 7.234494 8.165487 39 H 6.775211 9.892844 11.078174 9.497959 10.455022 40 H 7.123122 9.273996 8.908946 9.031073 9.981136 41 H 4.918674 7.252526 6.638685 6.581631 7.521697 42 H 5.266868 6.498081 2.223528 3.351841 3.512730 43 H 4.665769 6.966124 3.798175 2.600940 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149519 0.000000 10 N 15.697915 14.237319 13.665211 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830434 15.431209 12 C 1.321373 2.197951 1.339525 7.200327 14.602164 13 C 3.608930 2.433198 1.453661 4.892769 12.324701 14 C 4.483031 2.890096 2.442431 3.774829 11.368313 15 C 4.963403 3.794782 3.314531 3.603544 10.970639 16 C 5.585586 4.287881 4.230781 4.023367 11.126649 17 C 6.164485 5.232356 5.153829 4.838846 11.390345 18 C 6.426786 5.895006 5.519400 5.128053 11.275671 19 C 5.684571 5.397183 4.753099 5.074077 11.463608 20 C 4.800758 4.314427 3.553021 4.521199 11.461367 21 C 5.792188 4.352715 3.768341 2.409349 9.945694 22 C 7.090188 5.402079 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251791 1.377661 6.860226 25 C 10.640516 8.983637 8.579281 2.458656 5.385783 26 C 11.816794 10.045156 9.752326 3.743103 4.826375 27 C 13.051637 11.345191 10.984152 4.878498 3.505834 28 C 13.232065 11.694485 11.182994 5.072195 2.591197 29 C 12.201648 10.805740 10.184594 4.220038 3.506213 30 C 10.874596 9.433754 8.845830 2.835891 4.827376 31 C 14.590999 13.099041 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195399 33 H 2.149284 3.226969 2.128905 7.345159 14.520321 34 H 5.902523 4.280468 4.497730 4.099288 11.199955 35 H 7.457930 6.976292 6.602813 5.589735 11.059210 36 H 6.045342 4.895754 4.043622 2.567277 9.705357 37 H 10.040528 8.017699 8.055524 3.346330 7.734263 38 H 11.856884 9.961043 9.810064 4.102910 5.626888 39 H 13.959576 12.182853 11.891046 5.843220 3.488420 40 H 12.520680 11.278814 10.552374 4.848626 3.489105 41 H 10.099780 8.806456 8.111229 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954507 12.124125 43 H 4.151366 2.778090 2.083262 5.080767 12.382823 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719057 4.143500 2.696362 1.568594 0.000000 16 C 5.114041 5.056297 3.897941 2.589579 1.478078 17 C 5.829826 5.736911 4.983530 3.819726 2.449178 18 C 6.391360 5.868026 5.300522 4.368464 2.816441 19 C 5.870420 4.958933 4.503416 3.885668 2.438438 20 C 4.940316 3.920608 3.176360 2.672753 1.468488 21 C 5.499521 4.799411 2.594231 1.467143 1.580615 22 C 6.622652 6.176564 3.871226 2.616972 2.687318 23 C 8.503034 8.397543 6.064570 4.789232 4.902417 24 C 8.808488 8.382390 6.025016 4.833168 4.740240 25 C 10.210791 9.654775 7.302044 6.185059 5.971858 26 C 11.291937 10.882149 8.500254 7.339171 7.180188 27 C 12.584530 12.072422 9.698293 8.585110 8.353693 28 C 12.902375 12.175164 9.860194 8.844149 8.506498 29 C 11.976987 11.099676 8.855914 7.920907 7.521899 30 C 10.613108 9.796623 7.529110 6.552900 6.196927 31 C 14.298765 13.510440 11.216710 10.236578 9.861794 32 H 1.080594 3.137306 4.464565 4.891816 5.498693 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195160 5.484125 4.174891 2.766663 2.218302 35 H 7.446407 6.914748 6.345708 5.379092 3.814333 36 H 5.972232 4.901544 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001847 5.728342 5.882283 38 H 11.217463 11.003555 8.619518 7.404037 7.348699 39 H 13.432252 13.013714 10.622387 9.482047 9.285718 40 H 12.407172 11.372990 9.224482 8.393380 7.923664 41 H 9.941886 8.980689 6.798054 5.919335 5.502440 42 H 4.148823 2.668360 1.085107 2.174892 2.908684 43 H 3.893028 3.180726 1.092692 2.116956 3.558541 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638893 3.743642 4.085127 3.663991 2.647629 22 C 3.118190 4.180241 4.713456 4.635761 3.879627 23 C 4.785092 5.671962 6.422386 6.699600 6.157466 24 C 4.860977 5.630504 6.082366 6.238050 5.773449 25 C 6.105745 6.701438 6.967935 7.142136 6.826921 26 C 7.152720 7.720155 8.096582 8.395852 8.116413 27 C 8.357606 8.823752 9.067720 9.361432 9.172624 28 C 8.656117 9.037591 9.059760 9.245438 9.128773 29 C 7.821246 8.191635 8.072450 8.128967 8.010065 30 C 6.520137 6.991680 6.968970 7.001977 6.781289 31 C 10.015448 10.325178 10.264033 10.451479 10.404215 32 H 5.661058 6.307461 6.994123 6.625291 5.796133 33 H 5.513200 6.101505 5.983731 4.897222 3.913711 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160302 3.324075 36 H 3.477680 4.397862 4.405514 3.727518 2.718331 37 H 5.621232 6.458014 7.295520 7.673836 7.171086 38 H 7.187440 7.815223 8.373057 8.753670 8.424301 39 H 9.204305 9.662457 9.977107 10.338348 10.159126 40 H 8.325653 8.618093 8.322337 8.283512 8.230946 41 H 5.995426 6.456612 6.291081 6.174217 5.936749 42 H 4.305100 5.236830 5.259047 4.253083 2.952706 43 H 4.680180 5.869719 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330671 7.342092 9.051071 9.478485 10.911181 33 H 5.010079 6.458024 8.786664 8.608774 9.785534 34 H 2.951544 3.071606 4.320595 4.694562 6.028811 35 H 4.933436 5.378260 6.852945 6.430187 7.136760 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674031 2.143599 42 H 2.759863 4.148379 6.474872 6.207069 7.351737 43 H 3.058582 4.074476 6.036183 6.089143 7.363549 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925689 13.247123 13.642960 12.775560 11.401229 33 H 11.073779 12.194118 12.174526 11.022700 9.774940 34 H 6.933419 8.210312 8.679324 7.984157 6.664301 35 H 8.200547 9.058990 8.984178 8.029270 7.051765 36 H 6.271354 7.330501 7.305548 6.206335 4.917096 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632414 9.740902 9.748200 8.641277 7.375086 43 H 8.490005 9.696143 9.919888 8.982777 7.668576 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461292 4.166536 0.000000 34 H 10.069483 5.609530 6.086298 0.000000 35 H 10.102773 8.014941 6.976096 4.187844 0.000000 36 H 8.619633 6.899851 4.881125 3.960582 5.188715 37 H 6.628214 9.737436 9.759312 5.031191 7.670950 38 H 4.579060 11.772580 11.295516 6.808532 8.527419 39 H 2.673689 14.051954 13.176445 8.977410 9.943142 40 H 2.673786 13.254278 11.195595 8.607800 8.223829 41 H 4.593419 10.782264 8.884597 6.286230 6.423918 42 H 11.050810 5.198769 2.576540 4.790043 6.250705 43 H 11.275497 4.796828 3.545798 4.768537 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634691 2.242910 0.000000 39 H 8.334074 4.693354 2.450718 0.000000 40 H 6.514893 6.336639 4.950989 4.298106 0.000000 41 H 4.098344 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882797 10.717885 8.887731 43 H 3.195254 6.906438 8.553783 10.580838 9.396887 41 42 43 41 H 0.000000 42 H 6.536469 0.000000 43 H 7.011924 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203052 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806972399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000034 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3309 1211. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000054 -0.000000502 2 9 0.000000631 0.000001921 -0.000000459 3 9 0.000001277 -0.000000106 0.000000713 4 8 -0.000000400 -0.000000022 -0.000000260 5 1 -0.000000372 0.000000089 -0.000000212 6 7 0.000000873 -0.000000050 0.000000442 7 7 0.000000067 -0.000000053 0.000000152 8 7 0.000000388 -0.000000424 0.000000340 9 7 -0.000000283 -0.000000225 -0.000000016 10 7 -0.000000740 -0.000000523 0.000000093 11 6 0.000000427 0.000000176 0.000000171 12 6 0.000000916 -0.000000432 0.000000571 13 6 0.000000305 -0.000000643 0.000000357 14 6 0.000000056 -0.000000174 0.000000066 15 6 0.000000554 0.000000375 0.000000085 16 6 0.000000363 0.000000887 -0.000000197 17 6 0.000000742 0.000001328 -0.000000201 18 6 0.000001328 0.000001307 0.000000142 19 6 0.000001556 0.000000707 0.000000460 20 6 0.000001057 0.000000327 0.000000340 21 6 0.000000040 -0.000000199 0.000000172 22 6 -0.000000290 -0.000000161 -0.000000080 23 6 -0.000001129 0.000000008 -0.000000580 24 6 -0.000000731 -0.000000147 -0.000000310 25 6 -0.000000702 -0.000000254 -0.000000254 26 6 -0.000001186 -0.000000172 -0.000000492 27 6 -0.000001179 -0.000000242 -0.000000455 28 6 -0.000000697 -0.000000421 -0.000000165 29 6 -0.000000257 -0.000000554 0.000000126 30 6 -0.000000244 -0.000000427 0.000000065 31 6 -0.000000622 -0.000000691 -0.000000326 32 1 0.000000203 0.000000375 -0.000000032 33 1 0.000001236 -0.000000605 0.000000858 34 1 -0.000000090 0.000000972 -0.000000436 35 1 0.000001491 0.000001563 0.000000114 36 1 0.000000340 -0.000000542 0.000000407 37 1 -0.000001556 0.000000149 -0.000000834 38 1 -0.000001543 0.000000004 -0.000000757 39 1 -0.000001529 -0.000000172 -0.000000689 40 1 0.000000119 -0.000000695 0.000000341 41 1 0.000000100 -0.000000524 0.000000261 42 1 0.000000594 -0.000000814 0.000000625 43 1 -0.000000131 -0.000000972 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000652 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 0.000000037 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= -3.05D-11 DEPred=-2.61D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.19997487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 0.00000 -0.00000 -0.00000 1.97120 A22 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A25 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 0.00000 0.00000 0.00000 2.15131 A28 1.94737 0.00000 0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A30 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A32 2.08307 0.00000 0.00000 0.00000 0.00000 2.08307 A33 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A36 2.08718 -0.00000 0.00000 0.00000 0.00000 2.08718 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 -0.00000 0.00000 0.00000 0.00000 2.02613 A46 2.14609 0.00000 0.00000 -0.00000 -0.00000 2.14609 A47 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A48 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.98897 -0.00000 0.00000 0.00000 0.00000 1.98897 A50 2.19483 0.00000 0.00000 -0.00000 -0.00000 2.19483 A51 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A52 1.93379 0.00000 0.00000 0.00000 0.00000 1.93379 A53 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A62 2.10161 0.00000 0.00000 -0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 0.00000 0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A69 2.09521 -0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A71 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10885 A74 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D2 3.12495 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 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0.00000 1.18543 D23 2.25208 0.00000 0.00000 -0.00000 -0.00000 2.25208 D24 0.09516 0.00000 0.00000 -0.00000 -0.00000 0.09516 D25 -1.97489 -0.00000 0.00000 -0.00000 -0.00000 -1.97489 D26 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D27 -3.12522 -0.00000 0.00000 -0.00000 -0.00000 -3.12522 D28 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 1.15053 0.00000 0.00000 0.00000 0.00000 1.15053 D31 -1.34851 0.00000 0.00000 0.00000 0.00000 -1.34851 D32 -2.65711 0.00000 0.00000 0.00000 0.00000 -2.65711 D33 -3.01778 -0.00000 0.00000 0.00000 0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 0.00000 0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 0.00000 0.00000 -0.54224 D36 -0.92286 0.00000 0.00000 0.00000 0.00000 -0.92286 D37 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55269 0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 0.00000 0.00000 2.44999 D42 -0.07580 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 0.00000 -0.00000 -0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 -0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 -0.00000 0.00000 -0.00000 -0.00000 -0.80304 D53 0.02728 -0.00000 0.00000 0.00000 0.00000 0.02728 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00002 0.00002 -0.08938 D76 3.02495 0.00000 0.00000 0.00002 0.00002 3.02497 D77 1.24999 0.00000 0.00000 0.00002 0.00002 1.25001 D78 -1.91884 0.00000 0.00000 0.00002 0.00002 -1.91882 D79 -2.68622 0.00000 0.00000 0.00001 0.00001 -2.68621 D80 0.42813 0.00000 0.00000 0.00002 0.00002 0.42815 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13969 D84 -0.00108 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D85 3.13886 -0.00000 0.00000 -0.00006 -0.00006 3.13880 D86 -0.00275 -0.00000 0.00000 -0.00006 -0.00006 -0.00281 D87 -0.00359 -0.00000 0.00000 -0.00006 -0.00006 -0.00365 D88 3.13799 0.00000 0.00000 -0.00006 -0.00006 3.13793 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.565702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736404 5.274830 7.320919 2 9 0 -1.123061 7.876773 3.772119 3 9 0 3.835495 9.718896 3.966028 4 8 0 3.139522 5.676845 4.877748 5 1 0 3.375763 5.429608 3.957695 6 7 0 5.315244 7.409278 0.968787 7 7 0 4.492616 6.003545 2.517640 8 7 0 4.995973 7.113682 3.109382 9 7 0 2.017747 7.547261 8.472105 10 7 0 -0.450960 9.375549 15.436307 11 6 0 4.704419 6.230978 1.235749 12 6 0 5.476654 7.937753 2.169073 13 6 0 4.934626 7.259131 4.554447 14 6 0 3.531357 6.986399 5.059809 15 6 0 2.381317 8.044123 4.921553 16 6 0 1.045418 7.519558 4.568110 17 6 0 0.091967 8.346675 4.105581 18 6 0 0.284450 9.777054 4.191870 19 6 0 1.559812 10.217613 4.181929 20 6 0 2.589985 9.395358 4.385756 21 6 0 3.041201 7.614141 6.291960 22 6 0 2.292258 6.927068 7.364079 23 6 0 1.092805 5.481144 8.897050 24 6 0 1.334500 6.743300 9.357977 25 6 0 0.942936 7.293601 10.668790 26 6 0 0.244929 6.523204 11.605672 27 6 0 -0.115688 7.053199 12.831474 28 6 0 0.219788 8.374865 13.142177 29 6 0 0.916737 9.154805 12.215405 30 6 0 1.272220 8.614016 10.991728 31 6 0 -0.151426 8.928560 14.411423 32 1 0 4.408216 5.522838 0.475168 33 1 0 5.924543 8.892998 2.399433 34 1 0 0.838234 6.466223 4.697961 35 1 0 -0.579199 10.397450 4.425237 36 1 0 3.648572 8.419277 6.691396 37 1 0 0.584120 4.666012 9.389184 38 1 0 -0.023074 5.497353 11.381880 39 1 0 -0.656214 6.448276 13.550036 40 1 0 1.176568 10.179060 12.456478 41 1 0 1.812031 9.211785 10.268463 42 1 0 5.280235 8.255169 4.811196 43 1 0 5.595961 6.520742 5.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247918 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845951 4.922572 4.201642 0.000000 5 H 3.744693 5.124693 4.313863 0.981547 0.000000 6 N 7.596944 7.037685 4.062936 4.797403 4.076059 7 N 5.585626 6.051325 4.041469 2.740020 1.910634 8 N 5.634111 6.201944 2.977867 2.939053 2.486126 9 N 2.562875 5.662431 5.322118 4.204312 5.168032 10 N 9.352004 11.779276 12.249852 11.749686 12.726853 11 C 6.837589 6.565161 4.513870 4.002515 3.133131 12 C 6.900880 6.791886 3.015778 4.232116 3.728766 13 C 4.671128 6.139144 2.757675 2.414653 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720464 3.691866 2.415063 2.486121 2.958654 16 C 3.618594 2.337415 3.603349 2.806553 3.189201 17 C 4.741182 1.344730 3.989546 4.124540 4.394823 18 C 5.671785 2.401738 3.558695 5.043172 5.339601 19 C 5.857948 3.584032 2.339673 4.857800 5.125715 20 C 5.130549 4.058246 1.353567 3.790961 4.065446 21 C 2.869430 4.874387 3.235870 2.400579 3.214484 22 C 1.743768 5.046635 4.660755 2.909081 3.875541 23 C 1.714927 6.075691 7.056619 4.514658 5.441670 24 C 2.543135 6.206946 6.646974 4.946502 5.920775 25 C 3.989144 7.223055 7.692593 6.401176 7.377799 26 C 4.705533 8.066480 9.026006 7.372920 8.336043 27 C 6.079396 9.152322 10.065482 8.703590 9.673170 28 C 6.767377 9.478889 9.953968 9.170875 10.148371 29 C 6.299369 8.779706 8.768670 8.418918 9.386888 30 C 4.984022 7.642229 7.559869 7.035236 8.002685 31 C 8.196883 10.735229 11.208321 10.596931 11.574289 32 H 7.352850 6.856087 5.488262 4.584323 3.633545 33 H 7.406259 7.251600 2.738694 4.923620 4.573787 34 H 3.017621 2.587183 4.483211 2.439542 2.839298 35 H 6.323625 2.660105 4.490082 6.026422 6.367085 36 H 3.733663 5.620052 3.025159 3.327069 4.060255 37 H 2.444614 6.691404 8.094054 5.282511 6.154464 38 H 4.431330 8.048608 9.365087 7.234498 8.165489 39 H 6.775212 9.892736 11.078160 9.497963 10.455024 40 H 7.123121 9.273992 8.908950 9.031073 9.981136 41 H 4.918674 7.252552 6.638695 6.581629 7.521696 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665761 6.966125 3.798176 2.600939 2.690001 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184368 1.354965 0.000000 9 N 8.197092 6.630512 6.149522 0.000000 10 N 15.697913 14.237320 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830431 15.431205 12 C 1.321373 2.197951 1.339525 7.200328 14.602169 13 C 3.608930 2.433197 1.453661 4.892775 12.324716 14 C 4.483029 2.890094 2.442430 3.774830 11.368315 15 C 4.963398 3.794778 3.314530 3.603536 10.970621 16 C 5.585581 4.287878 4.230781 4.023353 11.126614 17 C 6.164481 5.232355 5.153830 4.838825 11.390289 18 C 6.426782 5.895005 5.519401 5.128031 11.275610 19 C 5.684567 5.397182 4.753099 5.074061 11.463564 20 C 4.800753 4.314424 3.553020 4.521191 11.461344 21 C 5.792186 4.352713 3.768341 2.409349 9.945694 22 C 7.090186 5.402077 5.044536 1.299122 8.870241 23 C 9.187168 7.247654 7.169170 2.303245 7.766047 24 C 9.309585 7.570412 7.251793 1.377661 6.860226 25 C 10.640514 8.983636 8.579285 2.458656 5.385783 26 C 11.816791 10.045158 9.752334 3.743103 4.826375 27 C 13.051635 11.345193 10.984161 4.878497 3.505834 28 C 13.232062 11.694486 11.183001 5.072195 2.591197 29 C 12.201646 10.805739 10.184596 4.220037 3.506213 30 C 10.874594 9.433752 8.845831 2.835891 4.827376 31 C 14.590997 13.099042 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588576 16.195390 33 H 2.149283 3.226969 2.128905 7.345162 14.520329 34 H 5.902518 4.280465 4.497730 4.099275 11.199923 35 H 7.457928 6.976291 6.602814 5.589709 11.059131 36 H 6.045342 4.895754 4.043624 2.567280 9.705363 37 H 10.040526 8.017696 8.055523 3.346330 7.734263 38 H 11.856881 9.961046 9.810075 4.102910 5.626888 39 H 13.959573 12.182857 11.891057 5.843220 3.488420 40 H 12.520679 11.278812 10.552374 4.848626 3.489105 41 H 10.099778 8.806452 8.111224 2.457613 5.643984 42 H 3.934574 3.309162 2.068808 4.954515 12.124142 43 H 4.151368 2.778091 2.083262 5.080778 12.382851 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070647 3.611870 1.516224 0.000000 15 C 4.719051 4.143497 2.696361 1.568594 0.000000 16 C 5.114035 5.056294 3.897941 2.589579 1.478078 17 C 5.829822 5.736910 4.983531 3.819726 2.449178 18 C 6.391356 5.868025 5.300522 4.368464 2.816441 19 C 5.870416 4.958931 4.503416 3.885667 2.438437 20 C 4.940311 3.920606 3.176360 2.672753 1.468488 21 C 5.499518 4.799411 2.594232 1.467143 1.580615 22 C 6.622649 6.176564 3.871227 2.616972 2.687317 23 C 8.503031 8.397543 6.064571 4.789232 4.902417 24 C 8.808485 8.382391 6.025022 4.833169 4.740234 25 C 10.210788 9.654777 7.302053 6.185060 5.971847 26 C 11.291932 10.882154 8.500271 7.339174 7.180166 27 C 12.584526 12.072427 9.698312 8.585113 8.353670 28 C 12.902372 12.175168 9.860206 8.844151 8.506483 29 C 11.976984 11.099677 8.855918 7.920907 7.521894 30 C 10.613104 9.796624 7.529112 6.552900 6.196927 31 C 14.298761 13.510444 11.216724 10.236580 9.861777 32 H 1.080594 3.137306 4.464565 4.891813 5.498685 33 H 3.151066 1.079891 2.879851 4.054634 4.431267 34 H 5.195155 5.484123 4.174892 2.766664 2.218302 35 H 7.446404 6.914748 6.345708 5.379091 3.814333 36 H 5.972231 4.901546 2.750713 2.174616 2.208851 37 H 9.268467 9.315105 7.001846 5.728341 5.882285 38 H 11.217458 11.003562 8.619541 7.404041 7.348671 39 H 13.432247 13.013721 10.622410 9.482051 9.285690 40 H 12.407169 11.372990 9.224483 8.393380 7.923665 41 H 9.941883 8.980687 6.798047 5.919333 5.502451 42 H 4.148823 2.668360 1.085107 2.174893 2.908685 43 H 3.893029 3.180728 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085124 3.663988 2.647629 22 C 3.118188 4.180236 4.713452 4.635757 3.879627 23 C 4.785091 5.671959 6.422382 6.699597 6.157466 24 C 4.860963 5.630484 6.082345 6.238035 5.773442 25 C 6.105723 6.701405 6.967900 7.142111 6.826908 26 C 7.152676 7.720091 8.096515 8.395805 8.116387 27 C 8.357562 8.823684 9.067648 9.361381 9.172596 28 C 8.656087 9.037544 9.059708 9.245401 9.128754 29 C 7.821235 8.191616 8.072428 8.128952 8.010058 30 C 6.520134 6.991673 6.968961 7.001971 6.781288 31 C 10.015415 10.325125 10.263975 10.451438 10.404193 32 H 5.661050 6.307454 6.994118 6.625285 5.796126 33 H 5.513199 6.101505 5.983731 4.897221 3.913709 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397858 4.405509 3.727514 2.718330 37 H 5.621235 6.458015 7.295521 7.673836 7.171088 38 H 7.187382 7.815139 8.372972 8.753610 8.424267 39 H 9.204249 9.662372 9.977018 10.338284 10.159091 40 H 8.325653 8.618090 8.322333 8.283510 8.230947 41 H 5.995444 6.456636 6.291106 6.174238 5.936763 42 H 4.305101 5.236831 5.259047 4.253083 2.952707 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405849 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330667 7.342087 9.051066 9.478479 10.911174 33 H 5.010080 6.458025 8.786664 8.608776 9.785538 34 H 2.951543 3.071604 4.320594 4.694550 6.028791 35 H 4.933432 5.378253 6.852938 6.430161 7.136717 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759865 4.148381 6.474873 6.207076 7.351747 43 H 3.058583 4.074478 6.036184 6.089153 7.363565 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925679 13.247113 13.642951 12.775554 11.401224 33 H 11.073788 12.194127 12.174533 11.022703 9.774941 34 H 6.933378 8.210270 8.679296 7.984147 6.664298 35 H 8.200464 9.058900 8.984112 8.029241 7.051751 36 H 6.271362 7.330510 7.305553 6.206336 4.917096 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632434 9.740922 9.748215 8.641283 7.375089 43 H 8.490038 9.696177 9.919912 8.982786 7.668579 31 32 33 34 35 31 C 0.000000 32 H 15.053521 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069453 5.609522 6.086296 0.000000 35 H 10.102700 8.014936 6.976096 4.187844 0.000000 36 H 8.619639 6.899849 4.881127 3.960581 5.188709 37 H 6.628215 9.737431 9.759311 5.031194 7.670949 38 H 4.579060 11.772569 11.295526 6.808476 8.527316 39 H 2.673688 14.051942 13.176456 8.977357 9.943031 40 H 2.673785 13.254273 11.195596 8.607800 8.223822 41 H 4.593419 10.782261 8.884594 6.286246 6.423945 42 H 11.050826 5.198768 2.576540 4.790044 6.250704 43 H 11.275523 4.796830 3.545799 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634702 2.242911 0.000000 39 H 8.334085 4.693355 2.450719 0.000000 40 H 6.514892 6.336639 4.950988 4.298106 0.000000 41 H 4.098336 4.790088 4.290025 4.949539 2.475246 42 H 2.494876 7.476197 8.882822 10.717911 8.887732 43 H 3.195257 6.906436 8.553826 10.580882 9.396887 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 7.011909 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814615138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000064 -0.000042 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1031 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2051 692. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000075 -0.000000486 2 9 0.000000622 0.000001886 -0.000000483 3 9 0.000001315 -0.000000118 0.000000664 4 8 -0.000000471 -0.000000003 -0.000000168 5 1 -0.000000388 0.000000173 -0.000000188 6 7 0.000000940 -0.000000054 0.000000408 7 7 0.000000106 -0.000000002 -0.000000067 8 7 0.000000406 -0.000000328 0.000000249 9 7 -0.000000263 -0.000000244 -0.000000005 10 7 -0.000000656 -0.000000632 -0.000000092 11 6 0.000000275 -0.000000094 0.000000226 12 6 0.000000915 -0.000000324 0.000000786 13 6 0.000000256 -0.000000628 0.000000411 14 6 0.000000032 -0.000000150 0.000000133 15 6 0.000000508 0.000000239 0.000000080 16 6 0.000000354 0.000000917 -0.000000170 17 6 0.000000651 0.000001402 -0.000000207 18 6 0.000001247 0.000001185 0.000000157 19 6 0.000001443 0.000000906 0.000000340 20 6 0.000001244 0.000000318 0.000000505 21 6 0.000000258 -0.000000318 0.000000183 22 6 -0.000000456 -0.000000064 -0.000000184 23 6 -0.000001199 0.000000095 -0.000000620 24 6 -0.000000704 -0.000000200 -0.000000292 25 6 -0.000000748 -0.000000251 -0.000000256 26 6 -0.000001167 -0.000000169 -0.000000559 27 6 -0.000001183 -0.000000264 -0.000000460 28 6 -0.000000694 -0.000000464 -0.000000192 29 6 -0.000000213 -0.000000485 0.000000089 30 6 -0.000000269 -0.000000464 0.000000044 31 6 -0.000000700 -0.000000546 -0.000000047 32 1 0.000000253 0.000000367 -0.000000061 33 1 0.000001245 -0.000000595 0.000000869 34 1 -0.000000073 0.000000891 -0.000000424 35 1 0.000001514 0.000001569 0.000000094 36 1 0.000000433 -0.000000565 0.000000383 37 1 -0.000001547 0.000000136 -0.000000823 38 1 -0.000001532 -0.000000030 -0.000000748 39 1 -0.000001498 -0.000000207 -0.000000675 40 1 0.000000125 -0.000000691 0.000000335 41 1 0.000000088 -0.000000494 0.000000267 42 1 0.000000595 -0.000000809 0.000000642 43 1 -0.000000098 -0.000000965 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 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= 2.41D-11 DEPred=-7.57D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.13540858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23094 0.76906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 0.00000 0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 0.00000 -0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 0.00000 0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 0.00000 -0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 -0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 -0.00000 0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 0.00000 -0.00000 0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 -0.00000 0.00000 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2.12013 A59 2.08869 0.00000 0.00000 -0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A61 2.10871 -0.00000 -0.00000 0.00000 -0.00000 2.10871 A62 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 -0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A68 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 -0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 -0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 -0.00000 0.00000 -0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D4 3.14030 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81329 -0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 0.00000 0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D17 3.13482 0.00000 0.00000 -0.00000 0.00000 3.13482 D18 -3.12942 -0.00000 -0.00000 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3.04040 D55 -2.52422 0.00000 -0.00000 0.00000 0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 -0.00000 0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 -0.00000 0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 -0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 -0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 -0.00000 -0.00000 0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 0.00000 0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 -0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 0.00000 -0.23946 D75 -0.08938 0.00000 -0.00001 0.00001 -0.00000 -0.08938 D76 3.02497 -0.00000 -0.00001 0.00001 -0.00000 3.02497 D77 1.25001 -0.00000 -0.00001 0.00001 -0.00000 1.25000 D78 -1.91882 -0.00000 -0.00001 0.00001 -0.00000 -1.91883 D79 -2.68621 0.00000 -0.00001 0.00001 -0.00000 -2.68621 D80 0.42815 -0.00000 -0.00001 0.00001 -0.00000 0.42815 D81 0.00521 0.00000 0.00000 -0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 0.00000 0.00000 0.00001 3.13970 D84 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13880 0.00000 0.00005 -0.00000 0.00005 3.13884 D86 -0.00281 0.00000 0.00004 0.00000 0.00005 -0.00276 D87 -0.00365 0.00000 0.00005 0.00000 0.00005 -0.00360 D88 3.13793 0.00000 0.00004 0.00000 0.00005 3.13798 D89 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D93 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D94 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.291352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736386 5.274833 7.320913 2 9 0 -1.123059 7.876796 3.772117 3 9 0 3.835507 9.718893 3.966031 4 8 0 3.139512 5.676844 4.877745 5 1 0 3.375752 5.429608 3.957691 6 7 0 5.315254 7.409272 0.968790 7 7 0 4.492611 6.003542 2.517639 8 7 0 4.995973 7.113675 3.109384 9 7 0 2.017745 7.547260 8.472105 10 7 0 -0.450955 9.375547 15.436309 11 6 0 4.704420 6.230976 1.235748 12 6 0 5.476662 7.937744 2.169078 13 6 0 4.934624 7.259121 4.554449 14 6 0 3.531354 6.986396 5.059809 15 6 0 2.381320 8.044125 4.921553 16 6 0 1.045418 7.519569 4.568109 17 6 0 0.091971 8.346691 4.105581 18 6 0 0.284462 9.777069 4.191872 19 6 0 1.559826 10.217621 4.181931 20 6 0 2.589995 9.395360 4.385758 21 6 0 3.041200 7.614138 6.291960 22 6 0 2.292252 6.927067 7.364077 23 6 0 1.092788 5.481148 8.897043 24 6 0 1.334492 6.743301 9.357974 25 6 0 0.942932 7.293600 10.668790 26 6 0 0.244969 6.523188 11.605691 27 6 0 -0.115646 7.053182 12.831493 28 6 0 0.219789 8.374863 13.142178 29 6 0 0.916696 9.154818 12.215387 30 6 0 1.272177 8.614029 10.991709 31 6 0 -0.151423 8.928558 14.411425 32 1 0 4.408216 5.522838 0.475165 33 1 0 5.924557 8.892986 2.399440 34 1 0 0.838229 6.466234 4.697958 35 1 0 -0.579184 10.397468 4.425239 36 1 0 3.648576 8.419269 6.691398 37 1 0 0.584094 4.666019 9.389174 38 1 0 -0.022998 5.497323 11.381916 39 1 0 -0.656138 6.448247 13.550071 40 1 0 1.176495 10.179085 12.456446 41 1 0 1.811955 9.211810 10.268430 42 1 0 5.280238 8.255157 4.811200 43 1 0 5.595956 6.520729 5.014224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247913 0.000000 3 F 5.950732 5.293232 0.000000 4 O 2.845952 4.922572 4.201642 0.000000 5 H 3.744694 5.124692 4.313862 0.981547 0.000000 6 N 7.596946 7.037691 4.062936 4.797405 4.076061 7 N 5.585627 6.051326 4.041467 2.740020 1.910635 8 N 5.634112 6.201945 2.977865 2.939053 2.486126 9 N 2.562875 5.662431 5.322119 4.204312 5.168032 10 N 9.352004 11.779277 12.249854 11.749686 12.726853 11 C 6.837591 6.565165 4.513869 4.002516 3.133133 12 C 6.900881 6.791890 3.015779 4.232118 3.728768 13 C 4.671129 6.139144 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720463 3.691866 2.415063 2.486121 2.958653 16 C 3.618591 2.337415 3.603349 2.806553 3.189200 17 C 4.741178 1.344730 3.989546 4.124540 4.394822 18 C 5.671782 2.401738 3.558695 5.043171 5.339600 19 C 5.857946 3.584032 2.339673 4.857800 5.125713 20 C 5.130548 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874387 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660756 2.909081 3.875541 23 C 1.714927 6.075688 7.056619 4.514658 5.441671 24 C 2.543135 6.206946 6.646975 4.946502 5.920776 25 C 3.989144 7.223056 7.692594 6.401177 7.377799 26 C 4.705533 8.066513 9.026012 7.372919 8.336043 27 C 6.079395 9.152351 10.065488 8.703590 9.673170 28 C 6.767377 9.478890 9.953970 9.170875 10.148371 29 C 6.299370 8.779679 8.768667 8.418920 9.386889 30 C 4.984022 7.642198 7.559864 7.035237 8.002686 31 C 8.196883 10.735230 11.208323 10.596931 11.574289 32 H 7.352853 6.856093 5.488261 4.584325 3.633547 33 H 7.406261 7.251605 2.738696 4.923621 4.573789 34 H 3.017617 2.587183 4.483211 2.439542 2.839297 35 H 6.323621 2.660105 4.490082 6.026422 6.367084 36 H 3.733663 5.620052 3.025160 3.327068 4.060254 37 H 2.444614 6.691397 8.094054 5.282511 6.154464 38 H 4.431330 8.048669 9.365098 7.234496 8.165488 39 H 6.775212 9.892784 11.078169 9.497961 10.455023 40 H 7.123122 9.273945 8.908943 9.031075 9.981136 41 H 4.918674 7.252493 6.638685 6.581632 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966126 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237321 13.665218 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431206 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324715 14 C 4.483031 2.890094 2.442430 3.774830 11.368315 15 C 4.963401 3.794778 3.314530 3.603537 10.970622 16 C 5.585586 4.287879 4.230781 4.023353 11.126615 17 C 6.164487 5.232355 5.153831 4.838825 11.390290 18 C 6.426787 5.895005 5.519400 5.128032 11.275612 19 C 5.684571 5.397181 4.753098 5.074062 11.463566 20 C 4.800756 4.314423 3.553019 4.521192 11.461346 21 C 5.792187 4.352713 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045157 9.752330 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232064 11.694487 11.183000 5.072195 2.591197 29 C 12.201648 10.805741 10.184599 4.220037 3.506213 30 C 10.874596 9.433754 8.845834 2.835891 4.827376 31 C 14.590998 13.099043 12.550921 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588578 16.195392 33 H 2.149284 3.226969 2.128905 7.345163 14.520329 34 H 5.902523 4.280466 4.497731 4.099275 11.199923 35 H 7.457933 6.976291 6.602813 5.589709 11.059133 36 H 6.045342 4.895754 4.043623 2.567280 9.705364 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961044 9.810069 4.102910 5.626888 39 H 13.959575 12.182855 11.891052 5.843220 3.488421 40 H 12.520680 11.278815 10.552379 4.848626 3.489105 41 H 10.099780 8.806456 8.111232 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124140 43 H 4.151366 2.778091 2.083262 5.080777 12.382849 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568593 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478079 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391359 5.868029 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438437 20 C 4.940312 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025021 4.833169 4.740235 25 C 10.210790 9.654778 7.302052 6.185060 5.971848 26 C 11.291935 10.882153 8.500263 7.339173 7.180177 27 C 12.584528 12.072426 9.698304 8.585112 8.353679 28 C 12.902373 12.175168 9.860205 8.844151 8.506484 29 C 11.976985 11.099680 8.855924 7.920909 7.521886 30 C 10.613106 9.796627 7.529118 6.552902 6.196917 31 C 14.298762 13.510445 11.216723 10.236580 9.861778 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446407 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728342 5.882284 38 H 11.217461 11.003559 8.619528 7.404039 7.348689 39 H 13.432250 13.013718 10.622399 9.482049 9.285704 40 H 12.407170 11.372994 9.224493 8.393382 7.923652 41 H 9.941884 8.980692 6.798061 5.919336 5.502432 42 H 4.148823 2.668360 1.085107 2.174893 2.908683 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647630 22 C 3.118187 4.180235 4.713450 4.635757 3.879627 23 C 4.785089 5.671956 6.422380 6.699596 6.157466 24 C 4.860963 5.630484 6.082345 6.238036 5.773443 25 C 6.105724 6.701406 6.967902 7.142114 6.826910 26 C 7.152695 7.720118 8.096543 8.395826 8.116400 27 C 8.357578 8.823708 9.067674 9.361400 9.172608 28 C 8.656088 9.037545 9.059710 9.245403 9.128756 29 C 7.821219 8.191593 8.072404 8.128935 8.010049 30 C 6.520116 6.991647 6.968933 7.001952 6.781277 31 C 10.015416 10.325126 10.263977 10.451440 10.404195 32 H 5.661054 6.307458 6.994121 6.625287 5.796127 33 H 5.513202 6.101510 5.983736 4.897225 3.913712 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405510 3.727516 2.718331 37 H 5.621231 6.458010 7.295517 7.673834 7.171087 38 H 7.187416 7.815188 8.373021 8.753646 8.424289 39 H 9.204275 9.662410 9.977058 10.338314 10.159109 40 H 8.325627 8.618051 8.322290 8.283478 8.230930 41 H 5.995408 6.456585 6.291050 6.174196 5.936739 42 H 4.305100 5.236830 5.259046 4.253082 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010081 6.458026 8.786665 8.608777 9.785538 34 H 2.951543 3.071602 4.320592 4.694549 6.028792 35 H 4.933432 5.378252 6.852936 6.430162 7.136719 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207074 7.351746 43 H 3.058583 4.074479 6.036185 6.089152 7.363563 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925684 13.247118 13.642954 12.775555 11.401224 33 H 11.073785 12.194124 12.174533 11.022706 9.774945 34 H 6.933395 8.210285 8.679296 7.984133 6.664281 35 H 8.200498 9.058931 8.984115 8.029212 7.051718 36 H 6.271358 7.330507 7.305554 6.206340 4.917101 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632424 9.740914 9.748214 8.641289 7.375096 43 H 8.490023 9.696164 9.919910 8.982797 7.668592 31 32 33 34 35 31 C 0.000000 32 H 15.053524 0.000000 33 H 13.461299 4.166536 0.000000 34 H 10.069453 5.609526 6.086300 0.000000 35 H 10.102702 8.014940 6.976101 4.187844 0.000000 36 H 8.619639 6.899850 4.881127 3.960581 5.188710 37 H 6.628214 9.737434 9.759313 5.031190 7.670945 38 H 4.579060 11.772575 11.295521 6.808509 8.527375 39 H 2.673688 14.051948 13.176451 8.977381 9.943080 40 H 2.673785 13.254272 11.195602 8.607776 8.223769 41 H 4.593419 10.782260 8.884601 6.286214 6.423879 42 H 11.050825 5.198768 2.576540 4.790043 6.250703 43 H 11.275521 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634695 2.242910 0.000000 39 H 8.334080 4.693355 2.450718 0.000000 40 H 6.514899 6.336639 4.950988 4.298106 0.000000 41 H 4.098347 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882807 10.717899 8.887743 43 H 3.195255 6.906439 8.553800 10.580861 9.396907 41 42 43 41 H 0.000000 42 H 6.536477 0.000000 43 H 7.011936 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203062 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4814311527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000036 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2453 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3277 2663. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000936 0.000000166 -0.000000525 2 9 0.000000571 0.000001880 -0.000000490 3 9 0.000001364 -0.000000054 0.000000662 4 8 -0.000000450 0.000000014 -0.000000169 5 1 -0.000000365 0.000000086 -0.000000271 6 7 0.000000831 -0.000000177 0.000000511 7 7 0.000000091 -0.000000095 0.000000047 8 7 0.000000430 -0.000000394 0.000000477 9 7 -0.000000237 -0.000000247 -0.000000168 10 7 -0.000000670 -0.000000646 -0.000000079 11 6 0.000000426 0.000000205 0.000000077 12 6 0.000000905 -0.000000379 0.000000497 13 6 0.000000213 -0.000000641 0.000000410 14 6 0.000000063 -0.000000088 0.000000166 15 6 0.000000422 0.000000229 0.000000133 16 6 0.000000379 0.000000922 -0.000000196 17 6 0.000000856 0.000001428 -0.000000157 18 6 0.000001244 0.000001206 0.000000124 19 6 0.000001363 0.000000886 0.000000368 20 6 0.000001172 0.000000200 0.000000517 21 6 0.000000095 -0.000000260 0.000000169 22 6 -0.000000306 -0.000000113 -0.000000169 23 6 -0.000001159 -0.000000002 -0.000000595 24 6 -0.000000758 -0.000000169 -0.000000245 25 6 -0.000000728 -0.000000243 -0.000000259 26 6 -0.000001221 -0.000000165 -0.000000464 27 6 -0.000001142 -0.000000074 -0.000000439 28 6 -0.000000730 -0.000000420 -0.000000057 29 6 -0.000000309 -0.000000640 0.000000237 30 6 -0.000000240 -0.000000396 0.000000096 31 6 -0.000000612 -0.000000631 -0.000000346 32 1 0.000000233 0.000000369 -0.000000026 33 1 0.000001255 -0.000000573 0.000000878 34 1 -0.000000083 0.000000974 -0.000000436 35 1 0.000001548 0.000001548 0.000000095 36 1 0.000000354 -0.000000562 0.000000382 37 1 -0.000001555 0.000000118 -0.000000802 38 1 -0.000001576 -0.000000024 -0.000000791 39 1 -0.000001540 -0.000000178 -0.000000718 40 1 0.000000160 -0.000000722 0.000000336 41 1 0.000000139 -0.000000521 0.000000253 42 1 0.000000604 -0.000000826 0.000000633 43 1 -0.000000099 -0.000000993 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -4.46D-11 DEPred=-1.29D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.21794746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30280 0.69720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 0.00000 0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 -0.00000 -0.00000 0.00000 -0.00000 1.90792 A6 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A7 2.28024 0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 -0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 0.00000 -0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 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D55 -2.52422 0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 -0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46634 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 -0.00000 0.00000 0.00000 2.69838 D73 2.76923 -0.00000 0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 -0.00000 0.00000 0.00000 -0.23946 D75 -0.08938 -0.00000 0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 0.00000 -0.00000 -0.00000 3.02497 D77 1.25000 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 0.00000 -0.00000 -0.00000 -2.68621 D80 0.42815 -0.00000 0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00003 0.00000 -0.00003 3.13881 D86 -0.00276 -0.00000 -0.00003 -0.00000 -0.00003 -0.00280 D87 -0.00360 -0.00000 -0.00003 -0.00000 -0.00003 -0.00363 D88 3.13798 -0.00000 -0.00003 -0.00000 -0.00003 3.13795 D89 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D93 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.220376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274836 7.320914 2 9 0 -1.123062 7.876773 3.772108 3 9 0 3.835495 9.718896 3.966027 4 8 0 3.139517 5.676846 4.877748 5 1 0 3.375759 5.429609 3.957695 6 7 0 5.315259 7.409275 0.968792 7 7 0 4.492619 6.003545 2.517643 8 7 0 4.995974 7.113682 3.109386 9 7 0 2.017740 7.547264 8.472104 10 7 0 -0.450937 9.375541 15.436319 11 6 0 4.704429 6.230976 1.235752 12 6 0 5.476662 7.937751 2.169080 13 6 0 4.934623 7.259130 4.554451 14 6 0 3.531353 6.986400 5.059810 15 6 0 2.381314 8.044124 4.921550 16 6 0 1.045416 7.519559 4.568106 17 6 0 0.091965 8.346675 4.105573 18 6 0 0.284449 9.777054 4.191859 19 6 0 1.559811 10.217614 4.181920 20 6 0 2.589984 9.395358 4.385752 21 6 0 3.041195 7.614143 6.291959 22 6 0 2.292249 6.927071 7.364076 23 6 0 1.092789 5.481150 8.897044 24 6 0 1.334490 6.743304 9.357974 25 6 0 0.942931 7.293603 10.668790 26 6 0 0.244938 6.523201 11.605677 27 6 0 -0.115673 7.053193 12.831482 28 6 0 0.219797 8.374862 13.142183 29 6 0 0.916733 9.154806 12.215405 30 6 0 1.272209 8.614020 10.991725 31 6 0 -0.151410 8.928554 14.411432 32 1 0 4.408231 5.522836 0.475170 33 1 0 5.924553 8.892995 2.399441 34 1 0 0.838232 6.466224 4.697958 35 1 0 -0.579201 10.397450 4.425221 36 1 0 3.648568 8.419277 6.691396 37 1 0 0.584100 4.666019 9.389177 38 1 0 -0.023058 5.497347 11.381889 39 1 0 -0.656188 6.448266 13.550050 40 1 0 1.176558 10.179064 12.456476 41 1 0 1.812010 9.211793 10.268456 42 1 0 5.280232 8.255168 4.811201 43 1 0 5.595957 6.520742 5.014229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247909 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922570 4.201642 0.000000 5 H 3.744694 5.124689 4.313862 0.981547 0.000000 6 N 7.596947 7.037692 4.062938 4.797406 4.076062 7 N 5.585628 6.051325 4.041468 2.740021 1.910636 8 N 5.634113 6.201944 2.977866 2.939054 2.486127 9 N 2.562875 5.662436 5.322118 4.204312 5.168032 10 N 9.352003 11.779299 12.249856 11.749686 12.726852 11 C 6.837592 6.565165 4.513871 4.002517 3.133134 12 C 6.900882 6.791890 3.015780 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958652 16 C 3.618588 2.337415 3.603349 2.806552 3.189199 17 C 4.741175 1.344730 3.989546 4.124538 4.394820 18 C 5.671779 2.401738 3.558695 5.043170 5.339598 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214483 22 C 1.743768 5.046634 4.660754 2.909081 3.875541 23 C 1.714927 6.075688 7.056618 4.514658 5.441671 24 C 2.543135 6.206949 6.646974 4.946501 5.920775 25 C 3.989144 7.223063 7.692594 6.401176 7.377799 26 C 4.705533 8.066498 9.026008 7.372919 8.336043 27 C 6.079395 9.152343 10.065485 8.703590 9.673170 28 C 6.767377 9.478907 9.953971 9.170874 10.148370 29 C 6.299369 8.779716 8.768672 8.418918 9.386888 30 C 4.984022 7.642233 7.559869 7.035236 8.002685 31 C 8.196883 10.735250 11.208324 10.596930 11.574288 32 H 7.352854 6.856093 5.488263 4.584327 3.633548 33 H 7.406261 7.251606 2.738698 4.923621 4.573789 34 H 3.017613 2.587183 4.483211 2.439540 2.839296 35 H 6.323620 2.660105 4.490082 6.026421 6.367082 36 H 3.733663 5.620054 3.025159 3.327068 4.060253 37 H 2.444614 6.691398 8.094053 5.282511 6.154464 38 H 4.431329 8.048630 9.365090 7.234497 8.165488 39 H 6.775211 9.892763 11.078164 9.497961 10.455023 40 H 7.123121 9.273998 8.908951 9.031073 9.981136 41 H 4.918674 7.252549 6.638694 6.581630 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697915 14.237320 13.665215 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324710 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794779 3.314530 3.603538 10.970627 16 C 5.585587 4.287879 4.230782 4.023355 11.126625 17 C 6.164487 5.232355 5.153830 4.838828 11.390308 18 C 6.426787 5.895004 5.519400 5.128036 11.275632 19 C 5.684571 5.397181 4.753098 5.074066 11.463581 20 C 4.800757 4.314424 3.553020 4.521193 11.461353 21 C 5.792188 4.352714 3.768340 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860225 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045159 9.752332 3.743103 4.826375 27 C 13.051637 11.345193 10.984159 4.878498 3.505834 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805740 10.184595 4.220038 3.506213 30 C 10.874596 9.433753 8.845830 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902524 4.280467 4.497731 4.099276 11.199932 35 H 7.457932 6.976290 6.602813 5.589716 11.059160 36 H 6.045342 4.895753 4.043622 2.567280 9.705362 37 H 10.040528 8.017699 8.055524 3.346330 7.734262 38 H 11.856883 9.961046 9.810073 4.102910 5.626888 39 H 13.959575 12.182856 11.891054 5.843220 3.488420 40 H 12.520680 11.278813 10.552373 4.848626 3.489105 41 H 10.099780 8.806454 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124135 43 H 4.151366 2.778091 2.083262 5.080775 12.382841 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611872 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478078 17 C 5.829826 5.736914 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503417 3.885668 2.438438 20 C 4.940313 3.920608 3.176360 2.672754 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871227 2.616972 2.687317 23 C 8.503034 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291935 10.882153 8.500266 7.339173 7.180171 27 C 12.584529 12.072426 9.698306 8.585112 8.353676 28 C 12.902374 12.175167 9.860202 8.844150 8.506488 29 C 11.976986 11.099677 8.855916 7.920907 7.521897 30 C 10.613107 9.796624 7.529110 6.552900 6.196928 31 C 14.298763 13.510443 11.216719 10.236579 9.861783 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195160 5.484127 4.174891 2.766663 2.218302 35 H 7.446406 6.914750 6.345708 5.379092 3.814333 36 H 5.972232 4.901545 2.750711 2.174615 2.208852 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003561 8.619535 7.404040 7.348677 39 H 13.432250 13.013719 10.622404 9.482049 9.285697 40 H 12.407171 11.372990 9.224481 8.393380 7.923667 41 H 9.941885 8.980688 6.798048 5.919334 5.502450 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379246 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118186 4.180235 4.713452 4.635758 3.879626 23 C 4.785088 5.671956 6.422381 6.699597 6.157465 24 C 4.860964 5.630487 6.082349 6.238039 5.773443 25 C 6.105728 6.701412 6.967910 7.142119 6.826912 26 C 7.152686 7.720106 8.096532 8.395817 8.116394 27 C 8.357572 8.823701 9.067668 9.361396 9.172604 28 C 8.656096 9.037558 9.059725 9.245414 9.128761 29 C 7.821239 8.191624 8.072439 8.128960 8.010062 30 C 6.520135 6.991677 6.968967 7.001976 6.781290 31 C 10.015425 10.325142 10.263995 10.451453 10.404201 32 H 5.661056 6.307459 6.994121 6.625287 5.796128 33 H 5.513203 6.101510 5.983736 4.897225 3.913713 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477680 4.397860 4.405513 3.727518 2.718332 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187393 7.815157 8.372992 8.753625 8.424275 39 H 9.204262 9.662393 9.977042 10.338302 10.159101 40 H 8.325656 8.618095 8.322341 8.283516 8.230950 41 H 5.995441 6.456633 6.291104 6.174237 5.936762 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536251 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051070 9.478483 10.911178 33 H 5.010080 6.458025 8.786665 8.608776 9.785537 34 H 2.951542 3.071601 4.320590 4.694550 6.028794 35 H 4.933435 5.378255 6.852939 6.430167 7.136730 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351744 43 H 3.058582 4.074478 6.036185 6.089151 7.363560 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717528 32 H 11.925684 13.247119 13.642956 12.775559 11.401228 33 H 11.073786 12.194124 12.174531 11.022702 9.774941 34 H 6.933385 8.210279 8.679303 7.984150 6.664298 35 H 8.200486 9.058927 8.984136 8.029256 7.051760 36 H 6.271361 7.330508 7.305552 6.206336 4.917097 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740916 9.748209 8.641279 7.375086 43 H 8.490029 9.696167 9.919904 8.982782 7.668577 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069461 5.609529 6.086301 0.000000 35 H 10.102727 8.014938 6.976100 4.187844 0.000000 36 H 8.619638 6.899850 4.881126 3.960581 5.188714 37 H 6.628214 9.737435 9.759312 5.031189 7.670948 38 H 4.579060 11.772574 11.295524 6.808486 8.527341 39 H 2.673688 14.051948 13.176453 8.977368 9.943062 40 H 2.673785 13.254277 11.195596 8.607801 8.223834 41 H 4.593419 10.782264 8.884595 6.286242 6.423945 42 H 11.050820 5.198769 2.576540 4.790043 6.250704 43 H 11.275514 4.796829 3.545796 4.768538 7.314942 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634700 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514892 6.336638 4.950989 4.298106 0.000000 41 H 4.098339 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882815 10.717903 8.887729 43 H 3.195254 6.906438 8.553816 10.580869 9.396884 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 7.011912 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203059 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812414980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000019 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2549 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2225 2131. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000030 -0.000000526 2 9 0.000000628 0.000001917 -0.000000468 3 9 0.000001238 -0.000000133 0.000000734 4 8 -0.000000377 -0.000000023 -0.000000279 5 1 -0.000000388 0.000000092 -0.000000189 6 7 0.000000921 0.000000008 0.000000447 7 7 0.000000040 -0.000000089 0.000000142 8 7 0.000000440 -0.000000379 0.000000283 9 7 -0.000000286 -0.000000228 0.000000057 10 7 -0.000000670 -0.000000604 -0.000000060 11 6 0.000000407 0.000000101 0.000000218 12 6 0.000000894 -0.000000404 0.000000618 13 6 0.000000234 -0.000000640 0.000000367 14 6 0.000000082 -0.000000182 0.000000037 15 6 0.000000525 0.000000361 0.000000152 16 6 0.000000352 0.000000873 -0.000000186 17 6 0.000000725 0.000001250 -0.000000205 18 6 0.000001360 0.000001419 0.000000087 19 6 0.000001593 0.000000556 0.000000478 20 6 0.000001098 0.000000486 0.000000295 21 6 0.000000065 -0.000000178 0.000000125 22 6 -0.000000324 -0.000000201 -0.000000051 23 6 -0.000001144 0.000000051 -0.000000592 24 6 -0.000000702 -0.000000139 -0.000000328 25 6 -0.000000712 -0.000000245 -0.000000259 26 6 -0.000001162 -0.000000159 -0.000000520 27 6 -0.000001163 -0.000000274 -0.000000464 28 6 -0.000000689 -0.000000420 -0.000000146 29 6 -0.000000245 -0.000000545 0.000000091 30 6 -0.000000265 -0.000000457 0.000000036 31 6 -0.000000702 -0.000000594 -0.000000119 32 1 0.000000215 0.000000378 -0.000000041 33 1 0.000001224 -0.000000634 0.000000840 34 1 -0.000000092 0.000000968 -0.000000443 35 1 0.000001468 0.000001584 0.000000137 36 1 0.000000343 -0.000000517 0.000000414 37 1 -0.000001550 0.000000156 -0.000000839 38 1 -0.000001534 -0.000000002 -0.000000753 39 1 -0.000001516 -0.000000180 -0.000000669 40 1 0.000000110 -0.000000686 0.000000344 41 1 0.000000084 -0.000000520 0.000000253 42 1 0.000000601 -0.000000809 0.000000628 43 1 -0.000000123 -0.000000987 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000032 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.41D-11 DEPred=-2.22D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.27133252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71711 0.28289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 -0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 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0.00000 0.00000 3.04040 D55 -2.52422 -0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46634 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76924 0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 0.00000 -0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 0.00000 0.00000 -0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 0.00000 0.00000 -0.00000 0.00000 0.42814 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D85 3.13881 0.00000 0.00001 -0.00000 0.00001 3.13882 D86 -0.00280 0.00000 0.00001 0.00000 0.00001 -0.00279 D87 -0.00363 0.00000 0.00001 0.00000 0.00001 -0.00362 D88 3.13795 0.00000 0.00001 0.00000 0.00001 3.13796 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.155992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736387 5.274835 7.320913 2 9 0 -1.123061 7.876780 3.772109 3 9 0 3.835499 9.718895 3.966027 4 8 0 3.139516 5.676845 4.877748 5 1 0 3.375758 5.429609 3.957695 6 7 0 5.315256 7.409274 0.968791 7 7 0 4.492618 6.003543 2.517642 8 7 0 4.995974 7.113679 3.109386 9 7 0 2.017742 7.547262 8.472104 10 7 0 -0.450944 9.375543 15.436315 11 6 0 4.704426 6.230976 1.235752 12 6 0 5.476661 7.937749 2.169079 13 6 0 4.934624 7.259128 4.554451 14 6 0 3.531353 6.986399 5.059809 15 6 0 2.381316 8.044124 4.921551 16 6 0 1.045416 7.519562 4.568106 17 6 0 0.091967 8.346680 4.105575 18 6 0 0.284453 9.777059 4.191863 19 6 0 1.559815 10.217616 4.181924 20 6 0 2.589987 9.395359 4.385754 21 6 0 3.041196 7.614142 6.291959 22 6 0 2.292250 6.927070 7.364076 23 6 0 1.092789 5.481149 8.897044 24 6 0 1.334491 6.743303 9.357974 25 6 0 0.942932 7.293602 10.668790 26 6 0 0.244948 6.523197 11.605682 27 6 0 -0.115665 7.053190 12.831485 28 6 0 0.219794 8.374862 13.142181 29 6 0 0.916722 9.154809 12.215400 30 6 0 1.272200 8.614022 10.991721 31 6 0 -0.151415 8.928555 14.411430 32 1 0 4.408226 5.522836 0.475169 33 1 0 5.924552 8.892993 2.399440 34 1 0 0.838231 6.466227 4.697956 35 1 0 -0.579195 10.397456 4.425228 36 1 0 3.648569 8.419276 6.691397 37 1 0 0.584099 4.666018 9.389177 38 1 0 -0.023040 5.497340 11.381897 39 1 0 -0.656174 6.448261 13.550056 40 1 0 1.176540 10.179070 12.456467 41 1 0 1.811995 9.211797 10.268449 42 1 0 5.280234 8.255165 4.811201 43 1 0 5.595957 6.520739 5.014228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124691 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062936 4.797405 4.076061 7 N 5.585628 6.051326 4.041468 2.740021 1.910636 8 N 5.634112 6.201945 2.977866 2.939053 2.486126 9 N 2.562875 5.662436 5.322120 4.204312 5.168032 10 N 9.352004 11.779292 12.249856 11.749686 12.726852 11 C 6.837591 6.565165 4.513870 4.002516 3.133133 12 C 6.900881 6.791889 3.015778 4.232118 3.728768 13 C 4.671130 6.139144 2.757675 2.414654 2.476554 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618590 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671780 2.401738 3.558695 5.043171 5.339600 19 C 5.857945 3.584032 2.339673 4.857800 5.125713 20 C 5.130547 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046635 4.660756 2.909081 3.875541 23 C 1.714927 6.075689 7.056619 4.514658 5.441670 24 C 2.543135 6.206950 6.646975 4.946501 5.920775 25 C 3.989144 7.223063 7.692595 6.401176 7.377799 26 C 4.705533 8.066504 9.026010 7.372919 8.336043 27 C 6.079395 9.152346 10.065487 8.703590 9.673170 28 C 6.767377 9.478903 9.953971 9.170874 10.148370 29 C 6.299369 8.779706 8.768672 8.418919 9.386888 30 C 4.984022 7.642224 7.559869 7.035236 8.002685 31 C 8.196883 10.735244 11.208325 10.596930 11.574288 32 H 7.352852 6.856092 5.488262 4.584326 3.633547 33 H 7.406260 7.251604 2.738696 4.923621 4.573789 34 H 3.017616 2.587183 4.483211 2.439541 2.839297 35 H 6.323620 2.660106 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691400 8.094054 5.282511 6.154464 38 H 4.431330 8.048643 9.365093 7.234497 8.165488 39 H 6.775212 9.892770 11.078166 9.497961 10.455023 40 H 7.123122 9.273983 8.908950 9.031073 9.981136 41 H 4.918674 7.252534 6.638692 6.581630 7.521697 42 H 5.266866 6.498082 2.223529 3.351841 3.512730 43 H 4.665764 6.966125 3.798176 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197093 6.630512 6.149521 0.000000 10 N 15.697914 14.237320 13.665216 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200328 14.602168 13 C 3.608930 2.433198 1.453661 4.892773 12.324712 14 C 4.483030 2.890095 2.442430 3.774830 11.368314 15 C 4.963401 3.794779 3.314530 3.603538 10.970626 16 C 5.585585 4.287879 4.230782 4.023355 11.126623 17 C 6.164486 5.232356 5.153831 4.838828 11.390302 18 C 6.426786 5.895005 5.519401 5.128035 11.275625 19 C 5.684570 5.397181 4.753099 5.074065 11.463575 20 C 4.800755 4.314424 3.553020 4.521193 11.461351 21 C 5.792187 4.352714 3.768341 2.409349 9.945694 22 C 7.090187 5.402078 5.044536 1.299122 8.870240 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309586 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051636 11.345192 10.984158 4.878498 3.505834 28 C 13.232064 11.694486 11.182999 5.072195 2.591197 29 C 12.201647 10.805740 10.184596 4.220037 3.506212 30 C 10.874596 9.433753 8.845831 2.835891 4.827376 31 C 14.590998 13.099042 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195393 33 H 2.149283 3.226969 2.128905 7.345162 14.520327 34 H 5.902522 4.280466 4.497731 4.099278 11.199930 35 H 7.457932 6.976292 6.602814 5.589713 11.059149 36 H 6.045342 4.895754 4.043623 2.567279 9.705362 37 H 10.040527 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961045 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891053 5.843220 3.488420 40 H 12.520680 11.278813 10.552375 4.848626 3.489105 41 H 10.099780 8.806454 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124137 43 H 4.151367 2.778091 2.083262 5.080775 12.382843 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719053 4.143499 2.696361 1.568593 0.000000 16 C 5.114038 5.056297 3.897941 2.589579 1.478079 17 C 5.829826 5.736913 4.983531 3.819726 2.449179 18 C 6.391359 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958933 4.503416 3.885667 2.438437 20 C 4.940312 3.920607 3.176360 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176564 3.871227 2.616972 2.687317 23 C 8.503033 8.397543 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740235 25 C 10.210790 9.654777 7.302050 6.185060 5.971850 26 C 11.291934 10.882153 8.500266 7.339173 7.180173 27 C 12.584528 12.072426 9.698306 8.585112 8.353677 28 C 12.902373 12.175167 9.860203 8.844150 8.506487 29 C 11.976985 11.099678 8.855918 7.920908 7.521894 30 C 10.613106 9.796624 7.529112 6.552901 6.196925 31 C 14.298763 13.510444 11.216720 10.236579 9.861782 32 H 1.080594 3.137306 4.464565 4.891814 5.498688 33 H 3.151066 1.079891 2.879851 4.054635 4.431269 34 H 5.195158 5.484126 4.174892 2.766663 2.218302 35 H 7.446407 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208851 37 H 9.268469 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003560 8.619533 7.404040 7.348681 39 H 13.432249 13.013719 10.622402 9.482049 9.285700 40 H 12.407170 11.372991 9.224485 8.393380 7.923663 41 H 9.941884 8.980689 6.798051 5.919334 5.502445 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180727 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118188 4.180236 4.713451 4.635757 3.879627 23 C 4.785090 5.671957 6.422381 6.699596 6.157466 24 C 4.860965 5.630488 6.082348 6.238038 5.773444 25 C 6.105728 6.701412 6.967908 7.142117 6.826912 26 C 7.152690 7.720110 8.096535 8.395820 8.116396 27 C 8.357575 8.823704 9.067669 9.361396 9.172606 28 C 8.656094 9.037555 9.059720 9.245410 9.128760 29 C 7.821234 8.191615 8.072428 8.128952 8.010059 30 C 6.520131 6.991669 6.968957 7.001969 6.781287 31 C 10.015423 10.325137 10.263989 10.451448 10.404200 32 H 5.661054 6.307458 6.994121 6.625287 5.796128 33 H 5.513201 6.101508 5.983734 4.897224 3.913711 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397859 4.405511 3.727516 2.718331 37 H 5.621232 6.458012 7.295519 7.673835 7.171087 38 H 7.187401 7.815167 8.373000 8.753631 8.424280 39 H 9.204267 9.662398 9.977046 10.338305 10.159103 40 H 8.325648 8.618083 8.322325 8.283504 8.230945 41 H 5.995433 6.456620 6.291089 6.174225 5.936756 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228240 32 H 6.330669 7.342089 9.051068 9.478481 10.911177 33 H 5.010080 6.458025 8.786664 8.608776 9.785537 34 H 2.951543 3.071603 4.320593 4.694552 6.028795 35 H 4.933432 5.378253 6.852937 6.430165 7.136726 36 H 1.084755 2.125742 4.475431 3.908258 4.940372 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759864 4.148381 6.474873 6.207074 7.351744 43 H 3.058583 4.074478 6.036185 6.089150 7.363561 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452447 1.433654 2.452479 3.717528 32 H 11.925683 13.247118 13.642955 12.775557 11.401226 33 H 11.073785 12.194124 12.174531 11.022703 9.774942 34 H 6.933390 8.210283 8.679303 7.984147 6.664295 35 H 8.200488 9.058926 8.984127 8.029241 7.051746 36 H 6.271360 7.330507 7.305552 6.206336 4.917097 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144347 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154235 1.083849 2.145694 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740916 9.748211 8.641282 7.375089 43 H 8.490027 9.696166 9.919905 8.982786 7.668581 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069460 5.609526 6.086299 0.000000 35 H 10.102716 8.014940 6.976099 4.187844 0.000000 36 H 8.619638 6.899850 4.881127 3.960582 5.188710 37 H 6.628214 9.737434 9.759312 5.031191 7.670946 38 H 4.579060 11.772573 11.295523 6.808495 8.527350 39 H 2.673688 14.051947 13.176452 8.977374 9.943065 40 H 2.673785 13.254275 11.195597 8.607795 8.223812 41 H 4.593419 10.782262 8.884597 6.286236 6.423924 42 H 11.050821 5.198768 2.576540 4.790043 6.250704 43 H 11.275516 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634698 2.242911 0.000000 39 H 8.334082 4.693355 2.450718 0.000000 40 H 6.514894 6.336639 4.950988 4.298106 0.000000 41 H 4.098341 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882813 10.717902 8.887734 43 H 3.195255 6.906438 8.553811 10.580867 9.396890 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011918 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203060 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4812907622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000005 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2511 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2476 2402. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001012 -0.000000005 -0.000000491 2 9 0.000000640 0.000001908 -0.000000475 3 9 0.000001158 -0.000000156 0.000000741 4 8 -0.000000429 -0.000000003 -0.000000238 5 1 -0.000000382 0.000000126 -0.000000181 6 7 0.000000971 -0.000000003 0.000000380 7 7 0.000000116 0.000000036 0.000000032 8 7 0.000000400 -0.000000371 0.000000244 9 7 -0.000000328 -0.000000218 0.000000115 10 7 -0.000000674 -0.000000614 0.000000003 11 6 0.000000294 -0.000000079 0.000000250 12 6 0.000000885 -0.000000366 0.000000811 13 6 0.000000274 -0.000000606 0.000000348 14 6 0.000000069 -0.000000262 0.000000066 15 6 0.000000561 0.000000467 0.000000059 16 6 0.000000384 0.000000838 -0.000000135 17 6 0.000000575 0.000001304 -0.000000208 18 6 0.000001417 0.000001336 0.000000113 19 6 0.000001622 0.000000647 0.000000412 20 6 0.000001153 0.000000477 0.000000347 21 6 0.000000192 -0.000000210 0.000000128 22 6 -0.000000392 -0.000000154 -0.000000078 23 6 -0.000001138 0.000000084 -0.000000586 24 6 -0.000000707 -0.000000164 -0.000000388 25 6 -0.000000731 -0.000000258 -0.000000270 26 6 -0.000001219 -0.000000148 -0.000000545 27 6 -0.000001196 -0.000000197 -0.000000468 28 6 -0.000000708 -0.000000436 -0.000000112 29 6 -0.000000212 -0.000000571 0.000000156 30 6 -0.000000224 -0.000000458 0.000000065 31 6 -0.000000649 -0.000000607 -0.000000262 32 1 0.000000238 0.000000369 -0.000000068 33 1 0.000001234 -0.000000618 0.000000843 34 1 -0.000000095 0.000000897 -0.000000425 35 1 0.000001434 0.000001594 0.000000097 36 1 0.000000384 -0.000000533 0.000000418 37 1 -0.000001538 0.000000155 -0.000000841 38 1 -0.000001586 0.000000003 -0.000000777 39 1 -0.000001551 -0.000000178 -0.000000703 40 1 0.000000170 -0.000000709 0.000000354 41 1 0.000000128 -0.000000526 0.000000278 42 1 0.000000592 -0.000000822 0.000000638 43 1 -0.000000124 -0.000000971 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000061 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= -3.64D-12 DEPred=-3.16D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.67212956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21978 0.78022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 -0.00000 0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45499 0.00000 -0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 -0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R31 2.52043 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 -0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 0.00000 -0.00000 0.00000 1.79680 A4 1.79620 0.00000 0.00000 -0.00000 0.00000 1.79620 A5 1.90792 0.00000 -0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A7 2.28024 -0.00000 -0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 -0.00000 -0.00000 0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 0.00000 2.21207 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 0.00000 1.90195 A18 1.96170 -0.00000 -0.00000 0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 0.00000 -0.00000 0.00000 -0.00000 1.90493 A21 1.97120 0.00000 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3.14159 A77 3.14183 0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 0.00000 -0.00000 0.00000 0.00911 D2 3.12496 0.00000 -0.00000 0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 0.00000 -0.00000 0.00000 -0.00000 1.73280 D7 2.95374 0.00000 -0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D10 0.00765 0.00000 -0.00000 0.00000 -0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 -0.00000 0.00000 -0.00000 -0.00012 D13 3.12641 0.00000 0.00000 -0.00000 0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 0.00000 -0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 0.00000 -0.00000 0.00000 3.13482 D18 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0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00000 -0.00000 -0.00000 -0.08939 D76 3.02497 -0.00000 -0.00000 -0.00000 -0.00000 3.02496 D77 1.25000 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D78 -1.91883 -0.00000 -0.00000 -0.00000 -0.00000 -1.91883 D79 -2.68621 -0.00000 0.00000 -0.00000 -0.00000 -2.68621 D80 0.42814 -0.00000 -0.00000 -0.00000 -0.00000 0.42814 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13882 -0.00000 -0.00001 -0.00000 -0.00001 3.13881 D86 -0.00279 -0.00000 -0.00001 0.00000 -0.00001 -0.00279 D87 -0.00362 -0.00000 -0.00001 -0.00000 -0.00001 -0.00363 D88 3.13796 -0.00000 -0.00001 0.00000 -0.00001 3.13795 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D111 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.414774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274837 7.320912 2 9 0 -1.123063 7.876774 3.772105 3 9 0 3.835494 9.718895 3.966023 4 8 0 3.139516 5.676846 4.877749 5 1 0 3.375759 5.429609 3.957696 6 7 0 5.315262 7.409273 0.968794 7 7 0 4.492621 6.003544 2.517645 8 7 0 4.995976 7.113681 3.109388 9 7 0 2.017739 7.547265 8.472104 10 7 0 -0.450934 9.375539 15.436321 11 6 0 4.704432 6.230975 1.235754 12 6 0 5.476664 7.937749 2.169081 13 6 0 4.934623 7.259131 4.554452 14 6 0 3.531352 6.986401 5.059809 15 6 0 2.381313 8.044124 4.921549 16 6 0 1.045415 7.519560 4.568103 17 6 0 0.091964 8.346676 4.105570 18 6 0 0.284448 9.777055 4.191857 19 6 0 1.559810 10.217613 4.181918 20 6 0 2.589983 9.395358 4.385750 21 6 0 3.041192 7.614144 6.291958 22 6 0 2.292247 6.927072 7.364076 23 6 0 1.092786 5.481151 8.897043 24 6 0 1.334489 6.743304 9.357974 25 6 0 0.942932 7.293603 10.668791 26 6 0 0.244940 6.523200 11.605679 27 6 0 -0.115670 7.053192 12.831484 28 6 0 0.219798 8.374861 13.142184 29 6 0 0.916733 9.154806 12.215406 30 6 0 1.272208 8.614020 10.991725 31 6 0 -0.151407 8.928553 14.411434 32 1 0 4.408233 5.522834 0.475172 33 1 0 5.924555 8.892994 2.399442 34 1 0 0.838230 6.466225 4.697954 35 1 0 -0.579201 10.397452 4.425221 36 1 0 3.648565 8.419279 6.691396 37 1 0 0.584097 4.666020 9.389176 38 1 0 -0.023055 5.497346 11.381891 39 1 0 -0.656183 6.448264 13.550052 40 1 0 1.176557 10.179064 12.456476 41 1 0 1.812008 9.211793 10.268455 42 1 0 5.280231 8.255170 4.811202 43 1 0 5.595956 6.520744 5.014232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950731 5.293231 0.000000 4 O 2.845952 4.922572 4.201641 0.000000 5 H 3.744693 5.124691 4.313861 0.981546 0.000000 6 N 7.596946 7.037694 4.062936 4.797406 4.076062 7 N 5.585628 6.051327 4.041466 2.740021 1.910636 8 N 5.634113 6.201946 2.977865 2.939054 2.486127 9 N 2.562875 5.662438 5.322122 4.204312 5.168032 10 N 9.352003 11.779303 12.249861 11.749685 12.726852 11 C 6.837591 6.565167 4.513868 4.002517 3.133133 12 C 6.900881 6.791892 3.015779 4.232118 3.728768 13 C 4.671130 6.139145 2.757675 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618588 2.337415 3.603348 2.806552 3.189200 17 C 4.741174 1.344730 3.989546 4.124539 4.394821 18 C 5.671778 2.401738 3.558695 5.043171 5.339600 19 C 5.857943 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235872 2.400579 3.214484 22 C 1.743768 5.046635 4.660757 2.909081 3.875541 23 C 1.714927 6.075689 7.056620 4.514657 5.441670 24 C 2.543135 6.206951 6.646977 4.946501 5.920775 25 C 3.989144 7.223067 7.692598 6.401176 7.377799 26 C 4.705533 8.066503 9.026012 7.372918 8.336043 27 C 6.079395 9.152348 10.065489 8.703589 9.673169 28 C 6.767377 9.478911 9.953975 9.170874 10.148370 29 C 6.299369 8.779719 8.768676 8.418918 9.386888 30 C 4.984022 7.642236 7.559873 7.035236 8.002685 31 C 8.196883 10.735254 11.208329 10.596930 11.574288 32 H 7.352853 6.856095 5.488260 4.584326 3.633548 33 H 7.406261 7.251608 2.738697 4.923621 4.573789 34 H 3.017613 2.587183 4.483211 2.439541 2.839297 35 H 6.323618 2.660106 4.490082 6.026422 6.367083 36 H 3.733664 5.620053 3.025161 3.327068 4.060254 37 H 2.444614 6.691399 8.094055 5.282510 6.154464 38 H 4.431330 8.048636 9.365094 7.234497 8.165488 39 H 6.775211 9.892768 11.078168 9.497961 10.455023 40 H 7.123121 9.274001 8.908956 9.031073 9.981135 41 H 4.918674 7.252550 6.638698 6.581630 7.521696 42 H 5.266866 6.498082 2.223530 3.351841 3.512730 43 H 4.665764 6.966126 3.798176 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892772 12.324709 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963403 3.794779 3.314531 3.603539 10.970629 16 C 5.585587 4.287880 4.230783 4.023357 11.126629 17 C 6.164489 5.232356 5.153832 4.838831 11.390312 18 C 6.426789 5.895006 5.519402 5.128038 11.275635 19 C 5.684572 5.397181 4.753099 5.074067 11.463584 20 C 4.800757 4.314424 3.553020 4.521195 11.461356 21 C 5.792188 4.352714 3.768341 2.409350 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878497 3.505834 28 C 13.232065 11.694486 11.182998 5.072195 2.591197 29 C 12.201649 10.805739 10.184595 4.220037 3.506213 30 C 10.874597 9.433753 8.845830 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588580 16.195395 33 H 2.149283 3.226969 2.128905 7.345162 14.520327 34 H 5.902524 4.280467 4.497732 4.099279 11.199936 35 H 7.457935 6.976292 6.602815 5.589716 11.059162 36 H 6.045342 4.895754 4.043623 2.567279 9.705361 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961045 9.810072 4.102910 5.626888 39 H 13.959576 12.182856 11.891053 5.843220 3.488420 40 H 12.520681 11.278813 10.552373 4.848626 3.489105 41 H 10.099781 8.806453 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954511 12.124134 43 H 4.151366 2.778091 2.083262 5.080773 12.382838 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568593 0.000000 16 C 5.114040 5.056299 3.897941 2.589579 1.478079 17 C 5.829828 5.736916 4.983532 3.819726 2.449179 18 C 6.391361 5.868030 5.300522 4.368464 2.816441 19 C 5.870419 4.958935 4.503416 3.885667 2.438437 20 C 4.940312 3.920609 3.176359 2.672753 1.468488 21 C 5.499520 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025019 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971852 26 C 11.291935 10.882153 8.500265 7.339173 7.180173 27 C 12.584529 12.072426 9.698305 8.585112 8.353678 28 C 12.902374 12.175167 9.860201 8.844150 8.506490 29 C 11.976986 11.099678 8.855915 7.920907 7.521898 30 C 10.613107 9.796624 7.529109 6.552900 6.196930 31 C 14.298763 13.510444 11.216718 10.236579 9.861785 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431271 34 H 5.195160 5.484128 4.174892 2.766663 2.218303 35 H 7.446409 6.914753 6.345708 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174616 2.208851 37 H 9.268470 9.315106 7.001846 5.728341 5.882284 38 H 11.217461 11.003561 8.619534 7.404040 7.348679 39 H 13.432250 13.013719 10.622402 9.482049 9.285700 40 H 12.407171 11.372990 9.224480 8.393380 7.923669 41 H 9.941885 8.980688 6.798047 5.919334 5.502451 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663988 2.647630 22 C 3.118188 4.180236 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699597 6.157466 24 C 4.860967 5.630489 6.082351 6.238040 5.773445 25 C 6.105731 6.701415 6.967912 7.142121 6.826914 26 C 7.152689 7.720110 8.096535 8.395820 8.116397 27 C 8.357576 8.823706 9.067672 9.361399 9.172608 28 C 8.656099 9.037562 9.059728 9.245417 9.128764 29 C 7.821242 8.191627 8.072441 8.128963 8.010066 30 C 6.520138 6.991679 6.968969 7.001978 6.781293 31 C 10.015428 10.325146 10.263999 10.451456 10.404205 32 H 5.661056 6.307460 6.994123 6.625288 5.796128 33 H 5.513204 6.101512 5.983738 4.897227 3.913713 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477680 4.397860 4.405511 3.727516 2.718332 37 H 5.621232 6.458012 7.295519 7.673835 7.171088 38 H 7.187397 7.815162 8.372995 8.753627 8.424278 39 H 9.204266 9.662397 9.977046 10.338305 10.159104 40 H 8.325658 8.618098 8.322343 8.283518 8.230953 41 H 5.995443 6.456635 6.291105 6.174238 5.936764 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911178 33 H 5.010081 6.458026 8.786665 8.608776 9.785538 34 H 2.951543 3.071603 4.320592 4.694553 6.028798 35 H 4.933432 5.378254 6.852937 6.430167 7.136731 36 H 1.084755 2.125742 4.475431 3.908258 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474872 6.207073 7.351743 43 H 3.058582 4.074477 6.036184 6.089148 7.363558 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642956 12.775558 11.401227 33 H 11.073786 12.194125 12.174531 11.022702 9.774942 34 H 6.933390 8.210283 8.679307 7.984153 6.664301 35 H 8.200488 9.058929 8.984137 8.029257 7.051760 36 H 6.271360 7.330507 7.305552 6.206335 4.917096 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740915 9.748209 8.641279 7.375086 43 H 8.490026 9.696164 9.919901 8.982779 7.668574 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069465 5.609528 6.086301 0.000000 35 H 10.102728 8.014942 6.976103 4.187844 0.000000 36 H 8.619637 6.899850 4.881127 3.960582 5.188710 37 H 6.628214 9.737434 9.759312 5.031191 7.670946 38 H 4.579060 11.772573 11.295524 6.808490 8.527344 39 H 2.673688 14.051947 13.176453 8.977373 9.943065 40 H 2.673785 13.254277 11.195597 8.607804 8.223833 41 H 4.593419 10.782264 8.884596 6.286244 6.423944 42 H 11.050819 5.198768 2.576540 4.790043 6.250704 43 H 11.275511 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334082 4.693354 2.450718 0.000000 40 H 6.514892 6.336638 4.950988 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882814 10.717902 8.887729 43 H 3.195254 6.906437 8.553813 10.580866 9.396882 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 7.011910 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811342022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2476 2402. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000962 0.000000106 -0.000000507 2 9 0.000000595 0.000001898 -0.000000478 3 9 0.000001340 -0.000000089 0.000000678 4 8 -0.000000427 -0.000000002 -0.000000219 5 1 -0.000000374 0.000000112 -0.000000218 6 7 0.000000867 -0.000000074 0.000000441 7 7 0.000000079 -0.000000077 0.000000062 8 7 0.000000429 -0.000000370 0.000000381 9 7 -0.000000259 -0.000000264 -0.000000071 10 7 -0.000000674 -0.000000624 -0.000000119 11 6 0.000000392 0.000000136 0.000000161 12 6 0.000000900 -0.000000428 0.000000579 13 6 0.000000254 -0.000000639 0.000000397 14 6 0.000000036 -0.000000139 0.000000119 15 6 0.000000473 0.000000274 0.000000067 16 6 0.000000379 0.000000911 -0.000000184 17 6 0.000000799 0.000001406 -0.000000185 18 6 0.000001263 0.000001203 0.000000162 19 6 0.000001413 0.000000891 0.000000380 20 6 0.000001157 0.000000233 0.000000474 21 6 0.000000104 -0.000000269 0.000000204 22 6 -0.000000318 -0.000000107 -0.000000152 23 6 -0.000001156 0.000000029 -0.000000596 24 6 -0.000000727 -0.000000145 -0.000000263 25 6 -0.000000721 -0.000000248 -0.000000243 26 6 -0.000001138 -0.000000168 -0.000000526 27 6 -0.000001167 -0.000000316 -0.000000471 28 6 -0.000000687 -0.000000459 -0.000000221 29 6 -0.000000234 -0.000000492 0.000000056 30 6 -0.000000281 -0.000000461 0.000000033 31 6 -0.000000718 -0.000000524 0.000000032 32 1 0.000000225 0.000000376 -0.000000037 33 1 0.000001245 -0.000000592 0.000000866 34 1 -0.000000083 0.000000972 -0.000000435 35 1 0.000001533 0.000001551 0.000000095 36 1 0.000000365 -0.000000558 0.000000390 37 1 -0.000001562 0.000000133 -0.000000824 38 1 -0.000001526 -0.000000013 -0.000000745 39 1 -0.000001511 -0.000000186 -0.000000664 40 1 0.000000105 -0.000000682 0.000000344 41 1 0.000000084 -0.000000507 0.000000258 42 1 0.000000598 -0.000000817 0.000000629 43 1 -0.000000109 -0.000000982 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 5.46D-12 DEPred=-9.41D-12 R=-5.80D-01 Trust test=-5.80D-01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.72911177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65461 0.34539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 0.00000 0.00000 2.55831 R8 2.49703 0.00000 -0.00000 0.00000 0.00000 2.49703 R9 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 -0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 -0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 0.00000 -0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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2.12013 A59 2.08869 -0.00000 -0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A62 2.10161 0.00000 -0.00000 0.00000 0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 -0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A67 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 -0.00000 -0.00000 -0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14183 -0.00000 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-0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 -0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 -0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08939 0.00000 0.00000 0.00000 0.00000 -0.08939 D76 3.02496 0.00000 0.00000 0.00000 0.00000 3.02497 D77 1.25000 0.00000 0.00000 0.00000 0.00000 1.25000 D78 -1.91883 0.00000 0.00000 0.00000 0.00000 -1.91883 D79 -2.68621 0.00000 0.00000 0.00000 0.00000 -2.68621 D80 0.42814 0.00000 0.00000 0.00000 0.00000 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13881 0.00000 0.00000 -0.00000 0.00000 3.13881 D86 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D87 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D88 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.923199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736391 5.274834 7.320915 2 9 0 -1.123062 7.876778 3.772113 3 9 0 3.835498 9.718894 3.966026 4 8 0 3.139517 5.676845 4.877748 5 1 0 3.375758 5.429609 3.957694 6 7 0 5.315256 7.409275 0.968790 7 7 0 4.492616 6.003545 2.517641 8 7 0 4.995974 7.113680 3.109385 9 7 0 2.017743 7.547263 8.472104 10 7 0 -0.450945 9.375544 15.436314 11 6 0 4.704425 6.230977 1.235751 12 6 0 5.476661 7.937749 2.169078 13 6 0 4.934624 7.259129 4.554450 14 6 0 3.531354 6.986399 5.059809 15 6 0 2.381316 8.044124 4.921552 16 6 0 1.045417 7.519561 4.568108 17 6 0 0.091966 8.346678 4.105577 18 6 0 0.284452 9.777057 4.191864 19 6 0 1.559815 10.217615 4.181923 20 6 0 2.589987 9.395358 4.385753 21 6 0 3.041198 7.614142 6.291959 22 6 0 2.292252 6.927070 7.364077 23 6 0 1.092792 5.481149 8.897045 24 6 0 1.334492 6.743303 9.357974 25 6 0 0.942932 7.293602 10.668790 26 6 0 0.244943 6.523199 11.605679 27 6 0 -0.115670 7.053191 12.831483 28 6 0 0.219793 8.374863 13.142181 29 6 0 0.916725 9.154808 12.215402 30 6 0 1.272204 8.614021 10.991722 31 6 0 -0.151416 8.928556 14.411429 32 1 0 4.408224 5.522838 0.475168 33 1 0 5.924553 8.892993 2.399440 34 1 0 0.838231 6.466226 4.697960 35 1 0 -0.579196 10.397455 4.425227 36 1 0 3.648571 8.419275 6.691397 37 1 0 0.584102 4.666018 9.389178 38 1 0 -0.023048 5.497343 11.381893 39 1 0 -0.656182 6.448264 13.550052 40 1 0 1.176546 10.179068 12.456470 41 1 0 1.812002 9.211795 10.268452 42 1 0 5.280234 8.255166 4.811200 43 1 0 5.595958 6.520740 5.014226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247911 0.000000 3 F 5.950731 5.293232 0.000000 4 O 2.845952 4.922571 4.201641 0.000000 5 H 3.744694 5.124690 4.313861 0.981546 0.000000 6 N 7.596947 7.037692 4.062936 4.797406 4.076062 7 N 5.585628 6.051325 4.041466 2.740021 1.910636 8 N 5.634112 6.201945 2.977865 2.939054 2.486127 9 N 2.562875 5.662433 5.322119 4.204312 5.168032 10 N 9.352004 11.779288 12.249857 11.749686 12.726852 11 C 6.837591 6.565165 4.513868 4.002517 3.133133 12 C 6.900881 6.791891 3.015778 4.232118 3.728768 13 C 4.671129 6.139144 2.757674 2.414654 2.476555 14 C 3.356180 4.910654 2.958952 1.378990 1.913756 15 C 3.720462 3.691866 2.415063 2.486121 2.958653 16 C 3.618589 2.337415 3.603349 2.806552 3.189200 17 C 4.741177 1.344730 3.989546 4.124539 4.394821 18 C 5.671781 2.401738 3.558695 5.043171 5.339599 19 C 5.857946 3.584032 2.339673 4.857800 5.125712 20 C 5.130548 4.058247 1.353567 3.790961 4.065444 21 C 2.869430 4.874388 3.235871 2.400579 3.214484 22 C 1.743768 5.046634 4.660755 2.909081 3.875541 23 C 1.714926 6.075687 7.056619 4.514658 5.441670 24 C 2.543135 6.206946 6.646975 4.946502 5.920775 25 C 3.989144 7.223058 7.692595 6.401176 7.377799 26 C 4.705533 8.066496 9.026009 7.372919 8.336043 27 C 6.079395 9.152339 10.065486 8.703590 9.673170 28 C 6.767377 9.478898 9.953972 9.170875 10.148370 29 C 6.299369 8.779704 8.768672 8.418919 9.386889 30 C 4.984022 7.642223 7.559869 7.035236 8.002685 31 C 8.196883 10.735240 11.208325 10.596931 11.574288 32 H 7.352853 6.856093 5.488260 4.584326 3.633548 33 H 7.406261 7.251606 2.738696 4.923621 4.573789 34 H 3.017614 2.587183 4.483211 2.439541 2.839297 35 H 6.323622 2.660105 4.490082 6.026422 6.367083 36 H 3.733663 5.620053 3.025160 3.327068 4.060254 37 H 2.444614 6.691398 8.094054 5.282511 6.154464 38 H 4.431329 8.048632 9.365092 7.234497 8.165488 39 H 6.775211 9.892760 11.078166 9.497961 10.455023 40 H 7.123122 9.273984 8.908951 9.031074 9.981136 41 H 4.918674 7.252536 6.638694 6.581630 7.521697 42 H 5.266865 6.498082 2.223529 3.351841 3.512730 43 H 4.665763 6.966125 3.798175 2.600939 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630513 6.149521 0.000000 10 N 15.697915 14.237321 13.665217 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602169 13 C 3.608930 2.433198 1.453661 4.892774 12.324713 14 C 4.483031 2.890095 2.442431 3.774830 11.368315 15 C 4.963402 3.794778 3.314530 3.603537 10.970625 16 C 5.585587 4.287879 4.230782 4.023353 11.126620 17 C 6.164487 5.232355 5.153830 4.838826 11.390300 18 C 6.426786 5.895003 5.519400 5.128035 11.275624 19 C 5.684569 5.397179 4.753097 5.074065 11.463576 20 C 4.800755 4.314422 3.553019 4.521193 11.461351 21 C 5.792187 4.352714 3.768341 2.409350 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766046 24 C 9.309587 7.570413 7.251793 1.377661 6.860226 25 C 10.640516 8.983637 8.579285 2.458656 5.385783 26 C 11.816793 10.045158 9.752332 3.743103 4.826375 27 C 13.051637 11.345193 10.984159 4.878498 3.505835 28 C 13.232065 11.694486 11.183000 5.072195 2.591197 29 C 12.201648 10.805740 10.184597 4.220037 3.506213 30 C 10.874597 9.433753 8.845831 2.835891 4.827376 31 C 14.590999 13.099043 12.550920 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520328 34 H 5.902525 4.280467 4.497732 4.099274 11.199926 35 H 7.457931 6.976289 6.602813 5.589714 11.059150 36 H 6.045342 4.895754 4.043622 2.567280 9.705363 37 H 10.040528 8.017698 8.055524 3.346330 7.734262 38 H 11.856883 9.961046 9.810072 4.102910 5.626888 39 H 13.959575 12.182856 11.891054 5.843220 3.488421 40 H 12.520681 11.278813 10.552375 4.848626 3.489105 41 H 10.099781 8.806454 8.111227 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954513 12.124138 43 H 4.151366 2.778091 2.083262 5.080777 12.382845 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056299 3.897941 2.589579 1.478079 17 C 5.829826 5.736915 4.983531 3.819726 2.449179 18 C 6.391357 5.868028 5.300522 4.368464 2.816441 19 C 5.870416 4.958933 4.503416 3.885667 2.438437 20 C 4.940311 3.920607 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594231 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902416 24 C 8.808487 8.382392 6.025021 4.833169 4.740234 25 C 10.210790 9.654778 7.302051 6.185060 5.971849 26 C 11.291935 10.882154 8.500267 7.339173 7.180171 27 C 12.584529 12.072427 9.698307 8.585112 8.353676 28 C 12.902374 12.175168 9.860204 8.844151 8.506486 29 C 11.976986 11.099679 8.855919 7.920908 7.521894 30 C 10.613106 9.796625 7.529113 6.552901 6.196925 31 C 14.298763 13.510444 11.216721 10.236580 9.861781 32 H 1.080594 3.137306 4.464565 4.891815 5.498688 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195160 5.484128 4.174892 2.766663 2.218302 35 H 7.446405 6.914750 6.345707 5.379091 3.814333 36 H 5.972232 4.901545 2.750712 2.174616 2.208852 37 H 9.268470 9.315106 7.001847 5.728341 5.882284 38 H 11.217461 11.003561 8.619535 7.404040 7.348678 39 H 13.432250 13.013719 10.622404 9.482049 9.285697 40 H 12.407171 11.372991 9.224485 8.393381 7.923664 41 H 9.941885 8.980689 6.798051 5.919334 5.502446 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085126 3.663990 2.647630 22 C 3.118186 4.180235 4.713452 4.635758 3.879627 23 C 4.785088 5.671956 6.422381 6.699597 6.157466 24 C 4.860963 5.630485 6.082348 6.238039 5.773443 25 C 6.105725 6.701409 6.967907 7.142117 6.826911 26 C 7.152685 7.720104 8.096531 8.395818 8.116394 27 C 8.357570 8.823698 9.067666 9.361395 9.172604 28 C 8.656091 9.037552 9.059719 9.245411 9.128760 29 C 7.821233 8.191615 8.072430 8.128955 8.010060 30 C 6.520130 6.991669 6.968959 7.001971 6.781288 31 C 10.015420 10.325135 10.263988 10.451449 10.404200 32 H 5.661055 6.307458 6.994120 6.625285 5.796126 33 H 5.513203 6.101510 5.983736 4.897224 3.913712 34 H 1.081343 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405512 3.727518 2.718332 37 H 5.621231 6.458011 7.295519 7.673835 7.171087 38 H 7.187395 7.815159 8.372994 8.753627 8.424277 39 H 9.204261 9.662391 9.977041 10.338302 10.159101 40 H 8.325648 8.618084 8.322329 8.283508 8.230947 41 H 5.995434 6.456623 6.291093 6.174229 5.936758 42 H 4.305100 5.236831 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864372 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120242 4.128694 3.772897 2.484472 1.398646 31 C 8.823053 7.722864 6.621261 5.702689 4.228240 32 H 6.330670 7.342090 9.051069 9.478482 10.911177 33 H 5.010081 6.458025 8.786665 8.608776 9.785538 34 H 2.951542 3.071601 4.320589 4.694548 6.028791 35 H 4.933434 5.378255 6.852939 6.430165 7.136726 36 H 1.084755 2.125742 4.475431 3.908258 4.940373 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726393 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207074 7.351745 43 H 3.058582 4.074478 6.036185 6.089152 7.363562 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642955 12.775557 11.401227 33 H 11.073786 12.194125 12.174532 11.022703 9.774943 34 H 6.933384 8.210277 8.679298 7.984144 6.664293 35 H 8.200485 9.058923 8.984127 8.029245 7.051750 36 H 6.271361 7.330509 7.305553 6.206337 4.917098 37 H 2.911533 4.247086 5.288977 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632428 9.740917 9.748212 8.641283 7.375089 43 H 8.490030 9.696169 9.919907 8.982787 7.668581 31 32 33 34 35 31 C 0.000000 32 H 15.053525 0.000000 33 H 13.461298 4.166536 0.000000 34 H 10.069456 5.609529 6.086301 0.000000 35 H 10.102717 8.014938 6.976100 4.187844 0.000000 36 H 8.619639 6.899850 4.881126 3.960581 5.188713 37 H 6.628214 9.737434 9.759312 5.031188 7.670948 38 H 4.579060 11.772573 11.295524 6.808487 8.527344 39 H 2.673688 14.051947 13.176453 8.977367 9.943061 40 H 2.673785 13.254276 11.195598 8.607794 8.223818 41 H 4.593419 10.782263 8.884597 6.286235 6.423931 42 H 11.050822 5.198768 2.576540 4.790043 6.250704 43 H 11.275518 4.796830 3.545796 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242910 0.000000 39 H 8.334083 4.693354 2.450718 0.000000 40 H 6.514894 6.336638 4.950988 4.298106 0.000000 41 H 4.098341 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882815 10.717904 8.887733 43 H 3.195254 6.906438 8.553815 10.580870 9.396890 41 42 43 41 H 0.000000 42 H 6.536465 0.000000 43 H 7.011917 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203061 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4813432277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2286 1567. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001005 0.000000104 -0.000000535 2 9 0.000000648 0.000001918 -0.000000481 3 9 0.000001279 -0.000000092 0.000000692 4 8 -0.000000414 0.000000003 -0.000000211 5 1 -0.000000369 0.000000093 -0.000000224 6 7 0.000000919 -0.000000105 0.000000493 7 7 0.000000077 -0.000000070 0.000000076 8 7 0.000000416 -0.000000369 0.000000369 9 7 -0.000000242 -0.000000260 -0.000000022 10 7 -0.000000600 -0.000000714 -0.000000198 11 6 0.000000414 0.000000105 0.000000143 12 6 0.000000874 -0.000000368 0.000000586 13 6 0.000000237 -0.000000633 0.000000372 14 6 0.000000052 -0.000000174 0.000000084 15 6 0.000000489 0.000000313 0.000000182 16 6 0.000000338 0.000000910 -0.000000205 17 6 0.000000745 0.000001295 -0.000000208 18 6 0.000001277 0.000001339 0.000000089 19 6 0.000001480 0.000000682 0.000000439 20 6 0.000001188 0.000000376 0.000000394 21 6 0.000000075 -0.000000206 0.000000162 22 6 -0.000000330 -0.000000145 -0.000000122 23 6 -0.000001160 0.000000046 -0.000000582 24 6 -0.000000731 -0.000000156 -0.000000282 25 6 -0.000000736 -0.000000247 -0.000000245 26 6 -0.000001178 -0.000000131 -0.000000562 27 6 -0.000001199 -0.000000398 -0.000000525 28 6 -0.000000653 -0.000000499 -0.000000257 29 6 -0.000000146 -0.000000483 0.000000005 30 6 -0.000000253 -0.000000485 0.000000036 31 6 -0.000000812 -0.000000371 0.000000241 32 1 0.000000236 0.000000364 -0.000000037 33 1 0.000001238 -0.000000599 0.000000857 34 1 -0.000000086 0.000000953 -0.000000442 35 1 0.000001505 0.000001565 0.000000127 36 1 0.000000354 -0.000000537 0.000000404 37 1 -0.000001549 0.000000143 -0.000000826 38 1 -0.000001563 0.000000007 -0.000000761 39 1 -0.000001538 -0.000000174 -0.000000653 40 1 0.000000137 -0.000000681 0.000000377 41 1 0.000000098 -0.000000519 0.000000271 42 1 0.000000602 -0.000000814 0.000000632 43 1 -0.000000117 -0.000000986 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 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= -5.91D-12 DEPred=-2.92D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.57581629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61491 0.38509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 -0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 -0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 0.00000 0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 -0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 -0.00000 -0.00000 2.60340 R15 2.18744 -0.00000 -0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86525 0.00000 -0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 -0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 -0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R31 2.52044 -0.00000 -0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57995 -0.00000 -0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 -0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 -0.00000 0.00000 2.04779 R41 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 -0.00000 0.00000 0.00000 2.70921 R45 2.61589 0.00000 -0.00000 0.00000 0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 -0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 0.00000 0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 0.00000 0.00000 1.95481 A9 1.99782 0.00000 -0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 -0.00000 0.00000 -0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 -0.00000 0.00000 -0.00000 -0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 -0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 -0.00000 0.00000 -0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 -0.00000 0.00000 0.00000 1.97120 A22 2.00468 0.00000 -0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 -0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A26 2.03131 0.00000 0.00000 0.00000 0.00000 2.03131 A27 2.15131 -0.00000 -0.00000 0.00000 0.00000 2.15131 A28 1.94737 -0.00000 -0.00000 -0.00000 -0.00000 1.94737 A29 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A30 2.10288 -0.00000 -0.00000 -0.00000 -0.00000 2.10288 A31 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A32 2.08307 -0.00000 -0.00000 0.00000 0.00000 2.08307 A33 2.09991 -0.00000 -0.00000 -0.00000 -0.00000 2.09991 A34 2.10734 0.00000 0.00000 0.00000 0.00000 2.10734 A35 2.07235 0.00000 -0.00000 0.00000 0.00000 2.07235 A36 2.08718 -0.00000 -0.00000 -0.00000 -0.00000 2.08718 A37 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 A39 2.17162 0.00000 0.00000 0.00000 0.00000 2.17162 A40 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A41 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A42 2.11294 0.00000 0.00000 0.00000 0.00000 2.11294 A43 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A44 2.18936 0.00000 -0.00000 0.00000 -0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 -0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 -0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 -0.00000 0.00000 0.00000 2.24922 A55 1.99348 -0.00000 0.00000 -0.00000 -0.00000 1.99348 A56 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 -0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08869 -0.00000 -0.00000 -0.00000 -0.00000 2.08869 A60 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A62 2.10161 -0.00000 -0.00000 0.00000 -0.00000 2.10161 A63 2.07286 -0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A65 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A66 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10885 0.00000 -0.00000 0.00000 0.00000 2.10885 A74 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A76 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 -0.00000 -0.00000 -0.00000 3.12496 D3 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D5 -0.81330 -0.00000 -0.00000 0.00000 0.00000 -0.81329 D6 1.73280 -0.00000 0.00000 0.00000 0.00000 1.73280 D7 2.95374 0.00000 0.00000 0.00000 0.00000 2.95374 D8 -0.00818 0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D9 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D10 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D11 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D12 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D13 3.12641 0.00000 -0.00000 0.00000 -0.00000 3.12641 D14 0.00525 -0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00501 D17 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D18 -3.12942 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D36 -0.92286 -0.00000 -0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 -0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 -0.00000 -0.00000 -0.00000 -0.00000 1.55268 D39 -0.03781 -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 0.00000 -0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 -0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 0.00000 0.00000 -0.00000 -0.00000 -0.07579 D43 0.10077 -0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 -0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 -0.00000 -0.00000 -0.00000 -2.85103 D48 0.30502 -0.00000 -0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 -0.00000 -0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 -0.00000 -0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 -0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 0.00000 -0.00000 -0.00000 -0.00000 -0.80304 D53 0.02728 0.00000 0.00000 0.00000 0.00000 0.02729 D54 3.04040 -0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 0.00000 0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56736 D61 2.31308 -0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 -0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 -0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 -0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 -0.00000 -0.00001 -0.00002 -0.08940 D76 3.02497 -0.00000 -0.00000 -0.00001 -0.00002 3.02495 D77 1.25000 -0.00000 -0.00000 -0.00001 -0.00001 1.24999 D78 -1.91883 -0.00000 -0.00000 -0.00001 -0.00001 -1.91884 D79 -2.68621 -0.00000 -0.00000 -0.00001 -0.00001 -2.68622 D80 0.42814 -0.00000 -0.00000 -0.00001 -0.00001 0.42813 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D85 3.13881 -0.00000 -0.00000 0.00000 0.00000 3.13882 D86 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00279 D87 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D88 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D89 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.040047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736362 5.274845 7.320905 2 9 0 -1.123063 7.876768 3.772082 3 9 0 3.835489 9.718898 3.966020 4 8 0 3.139514 5.676849 4.877750 5 1 0 3.375762 5.429610 3.957700 6 7 0 5.315276 7.409268 0.968802 7 7 0 4.492632 6.003541 2.517653 8 7 0 4.995980 7.113682 3.109395 9 7 0 2.017732 7.547268 8.472103 10 7 0 -0.450905 9.375529 15.436336 11 6 0 4.704449 6.230968 1.235763 12 6 0 5.476670 7.937749 2.169088 13 6 0 4.934619 7.259136 4.554459 14 6 0 3.531347 6.986404 5.059810 15 6 0 2.381307 8.044126 4.921543 16 6 0 1.045411 7.519559 4.568091 17 6 0 0.091961 8.346673 4.105553 18 6 0 0.284442 9.777052 4.191840 19 6 0 1.559803 10.217612 4.181906 20 6 0 2.589977 9.395360 4.385743 21 6 0 3.041181 7.614149 6.291955 22 6 0 2.292234 6.927078 7.364072 23 6 0 1.092769 5.481158 8.897038 24 6 0 1.334479 6.743308 9.357972 25 6 0 0.942929 7.293604 10.668792 26 6 0 0.244940 6.523200 11.605681 27 6 0 -0.115662 7.053189 12.831490 28 6 0 0.219812 8.374857 13.142193 29 6 0 0.916743 9.154803 12.215413 30 6 0 1.272211 8.614019 10.991729 31 6 0 -0.151385 8.928545 14.411447 32 1 0 4.408258 5.522824 0.475181 33 1 0 5.924556 8.892996 2.399449 34 1 0 0.838228 6.466223 4.697942 35 1 0 -0.579209 10.397447 4.425200 36 1 0 3.648550 8.419286 6.691394 37 1 0 0.584076 4.666028 9.389169 38 1 0 -0.023059 5.497347 11.381891 39 1 0 -0.656173 6.448261 13.550059 40 1 0 1.176572 10.179059 12.456485 41 1 0 1.812009 9.211793 10.268458 42 1 0 5.280224 8.255176 4.811207 43 1 0 5.595952 6.520751 5.014244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247901 0.000000 3 F 5.950730 5.293231 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124692 4.313863 0.981546 0.000000 6 N 7.596947 7.037695 4.062939 4.797405 4.076061 7 N 5.585629 6.051331 4.041470 2.740021 1.910636 8 N 5.634114 6.201947 2.977868 2.939053 2.486126 9 N 2.562875 5.662452 5.322123 4.204311 5.168032 10 N 9.352004 11.779343 12.249866 11.749684 12.726852 11 C 6.837592 6.565171 4.513873 4.002517 3.133133 12 C 6.900882 6.791891 3.015781 4.232118 3.728768 13 C 4.671132 6.139145 2.757676 2.414654 2.476554 14 C 3.356181 4.910654 2.958953 1.378990 1.913756 15 C 3.720458 3.691866 2.415063 2.486121 2.958654 16 C 3.618582 2.337415 3.603348 2.806552 3.189201 17 C 4.741167 1.344730 3.989545 4.124539 4.394823 18 C 5.671771 2.401738 3.558695 5.043171 5.339601 19 C 5.857937 3.584031 2.339673 4.857800 5.125714 20 C 5.130543 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874388 3.235872 2.400579 3.214484 22 C 1.743768 5.046638 4.660757 2.909081 3.875541 23 C 1.714927 6.075692 7.056620 4.514658 5.441671 24 C 2.543135 6.206965 6.646978 4.946501 5.920775 25 C 3.989144 7.223089 7.692600 6.401175 7.377799 26 C 4.705533 8.066527 9.026014 7.372918 8.336043 27 C 6.079395 9.152377 10.065493 8.703589 9.673169 28 C 6.767377 9.478944 9.953979 9.170873 10.148370 29 C 6.299369 8.779751 8.768680 8.418917 9.386888 30 C 4.984021 7.642263 7.559876 7.035235 8.002685 31 C 8.196883 10.735291 11.208334 10.596929 11.574288 32 H 7.352853 6.856100 5.488265 4.584327 3.633548 33 H 7.406261 7.251605 2.738697 4.923621 4.573788 34 H 3.017609 2.587183 4.483210 2.439541 2.839297 35 H 6.323609 2.660106 4.490082 6.026421 6.367085 36 H 3.733665 5.620054 3.025161 3.327068 4.060254 37 H 2.444614 6.691401 8.094055 5.282511 6.154464 38 H 4.431330 8.048655 9.365096 7.234496 8.165488 39 H 6.775212 9.892798 11.078172 9.497961 10.455023 40 H 7.123121 9.274035 8.908960 9.031072 9.981135 41 H 4.918674 7.252575 6.638701 6.581628 7.521696 42 H 5.266869 6.498081 2.223529 3.351841 3.512730 43 H 4.665769 6.966126 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149520 0.000000 10 N 15.697916 14.237319 13.665211 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830435 15.431209 12 C 1.321373 2.197951 1.339525 7.200328 14.602165 13 C 3.608930 2.433198 1.453661 4.892769 12.324700 14 C 4.483031 2.890096 2.442431 3.774830 11.368313 15 C 4.963404 3.794782 3.314532 3.603544 10.970640 16 C 5.585588 4.287883 4.230783 4.023367 11.126650 17 C 6.164491 5.232361 5.153833 4.838842 11.390342 18 C 6.426793 5.895011 5.519404 5.128048 11.275666 19 C 5.684577 5.397187 4.753102 5.074074 11.463605 20 C 4.800760 4.314428 3.553022 4.521199 11.461369 21 C 5.792188 4.352715 3.768341 2.409349 9.945694 22 C 7.090189 5.402079 5.044536 1.299122 8.870241 23 C 9.187171 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251791 1.377661 6.860226 25 C 10.640517 8.983636 8.579282 2.458656 5.385784 26 C 11.816794 10.045158 9.752329 3.743103 4.826375 27 C 13.051638 11.345191 10.984155 4.878497 3.505835 28 C 13.232065 11.694485 11.182995 5.072195 2.591197 29 C 12.201649 10.805738 10.184591 4.220037 3.506213 30 C 10.874597 9.433752 8.845827 2.835891 4.827376 31 C 14.591000 13.099041 12.550915 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588582 16.195399 33 H 2.149283 3.226969 2.128905 7.345161 14.520323 34 H 5.902523 4.280468 4.497731 4.099290 11.199958 35 H 7.457940 6.976298 6.602817 5.589727 11.059200 36 H 6.045343 4.895755 4.043623 2.567276 9.705357 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856884 9.961045 9.810070 4.102910 5.626888 39 H 13.959576 12.182855 11.891050 5.843220 3.488420 40 H 12.520682 11.278812 10.552369 4.848626 3.489105 41 H 10.099781 8.806453 8.111222 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954508 12.124125 43 H 4.151366 2.778090 2.083262 5.080766 12.382821 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719058 4.143501 2.696361 1.568593 0.000000 16 C 5.114043 5.056299 3.897941 2.589579 1.478079 17 C 5.829832 5.736916 4.983532 3.819726 2.449179 18 C 6.391367 5.868032 5.300523 4.368464 2.816441 19 C 5.870425 4.958938 4.503416 3.885667 2.438437 20 C 4.940318 3.920610 3.176360 2.672753 1.468488 21 C 5.499521 4.799412 2.594231 1.467143 1.580615 22 C 6.622652 6.176565 3.871226 2.616972 2.687318 23 C 8.503034 8.397544 6.064570 4.789232 4.902417 24 C 8.808488 8.382391 6.025016 4.833168 4.740240 25 C 10.210791 9.654776 7.302044 6.185059 5.971858 26 C 11.291936 10.882152 8.500260 7.339172 7.180180 27 C 12.584530 12.072424 9.698298 8.585111 8.353686 28 C 12.902376 12.175165 9.860193 8.844149 8.506499 29 C 11.976988 11.099675 8.855907 7.920906 7.521907 30 C 10.613108 9.796622 7.529103 6.552899 6.196937 31 C 14.298765 13.510441 11.216709 10.236578 9.861795 32 H 1.080594 3.137306 4.464565 4.891816 5.498693 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195160 5.484126 4.174891 2.766663 2.218303 35 H 7.446415 6.914755 6.345708 5.379091 3.814333 36 H 5.972233 4.901546 2.750711 2.174616 2.208852 37 H 9.268470 9.315106 7.001846 5.728342 5.882284 38 H 11.217462 11.003559 8.619530 7.404039 7.348684 39 H 13.432251 13.013717 10.622396 9.482049 9.285707 40 H 12.407173 11.372987 9.224472 8.393379 7.923678 41 H 9.941887 8.980686 6.798040 5.919332 5.502458 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743640 4.085125 3.663988 2.647629 22 C 3.118190 4.180239 4.713453 4.635758 3.879628 23 C 4.785092 5.671959 6.422382 6.699596 6.157466 24 C 4.860975 5.630500 6.082359 6.238046 5.773449 25 C 6.105744 6.701433 6.967928 7.142131 6.826921 26 C 7.152703 7.720128 8.096551 8.395831 8.116403 27 C 8.357592 8.823728 9.067693 9.361413 9.172616 28 C 8.656117 9.037588 9.059753 9.245434 9.128774 29 C 7.821260 8.191652 8.072466 8.128980 8.010076 30 C 6.520154 6.991701 6.968989 7.001993 6.781302 31 C 10.015449 10.325175 10.264027 10.451476 10.404216 32 H 5.661060 6.307467 6.994131 6.625295 5.796134 33 H 5.513202 6.101510 5.983737 4.897227 3.913713 34 H 1.081343 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477680 4.397860 4.405511 3.727516 2.718331 37 H 5.621233 6.458012 7.295518 7.673833 7.171087 38 H 7.187408 7.815176 8.373008 8.753636 8.424283 39 H 9.204282 9.662420 9.977067 10.338319 10.159113 40 H 8.325677 8.618125 8.322371 8.283538 8.230964 41 H 5.995458 6.456655 6.291125 6.174252 5.936773 42 H 4.305100 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330672 7.342091 9.051070 9.478484 10.911181 33 H 5.010081 6.458025 8.786664 8.608775 9.785535 34 H 2.951545 3.071607 4.320597 4.694563 6.028812 35 H 4.933432 5.378254 6.852937 6.430177 7.136749 36 H 1.084755 2.125741 4.475431 3.908256 4.940368 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723937 2.737075 2.160597 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207070 7.351738 43 H 3.058581 4.074475 6.036183 6.089142 7.363548 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925686 13.247122 13.642960 12.775562 11.401230 33 H 11.073783 12.194121 12.174527 11.022698 9.774938 34 H 6.933405 8.210301 8.679326 7.984172 6.664318 35 H 8.200507 9.058954 8.984167 8.029287 7.051785 36 H 6.271357 7.330504 7.305547 6.206330 4.917092 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632421 9.740908 9.748200 8.641270 7.375079 43 H 8.490016 9.696152 9.919886 8.982764 7.668562 31 32 33 34 35 31 C 0.000000 32 H 15.053530 0.000000 33 H 13.461293 4.166536 0.000000 34 H 10.069486 5.609529 6.086298 0.000000 35 H 10.102763 8.014950 6.976102 4.187844 0.000000 36 H 8.619633 6.899851 4.881127 3.960583 5.188710 37 H 6.628215 9.737435 9.759312 5.031194 7.670945 38 H 4.579060 11.772576 11.295522 6.808503 8.527358 39 H 2.673689 14.051951 13.176450 8.977390 9.943090 40 H 2.673786 13.254281 11.195592 8.607823 8.223867 41 H 4.593419 10.782267 8.884593 6.286259 6.423968 42 H 11.050810 5.198769 2.576540 4.790043 6.250703 43 H 11.275494 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634697 2.242910 0.000000 39 H 8.334079 4.693355 2.450718 0.000000 40 H 6.514887 6.336639 4.950989 4.298106 0.000000 41 H 4.098334 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476197 8.882810 10.717895 8.887719 43 H 3.195252 6.906437 8.553804 10.580854 9.396866 41 42 43 41 H 0.000000 42 H 6.536453 0.000000 43 H 7.011897 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203051 0.0637706 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4806361202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000018 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2712 91. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000087 -0.000000516 2 9 0.000000603 0.000001897 -0.000000476 3 9 0.000001459 -0.000000048 0.000000647 4 8 -0.000000422 -0.000000006 -0.000000239 5 1 -0.000000377 0.000000096 -0.000000234 6 7 0.000000866 -0.000000081 0.000000434 7 7 0.000000059 -0.000000057 0.000000124 8 7 0.000000375 -0.000000411 0.000000363 9 7 -0.000000251 -0.000000257 -0.000000071 10 7 -0.000000751 -0.000000488 0.000000159 11 6 0.000000433 0.000000187 0.000000162 12 6 0.000000914 -0.000000435 0.000000550 13 6 0.000000288 -0.000000666 0.000000373 14 6 0.000000066 -0.000000113 0.000000154 15 6 0.000000495 0.000000182 0.000000093 16 6 0.000000349 0.000000939 -0.000000197 17 6 0.000000835 0.000001441 -0.000000153 18 6 0.000001274 0.000001187 0.000000173 19 6 0.000001347 0.000000926 0.000000363 20 6 0.000001043 0.000000168 0.000000504 21 6 0.000000059 -0.000000246 0.000000146 22 6 -0.000000300 -0.000000107 -0.000000107 23 6 -0.000001151 0.000000009 -0.000000585 24 6 -0.000000738 -0.000000121 -0.000000291 25 6 -0.000000717 -0.000000249 -0.000000267 26 6 -0.000001179 -0.000000181 -0.000000488 27 6 -0.000001168 -0.000000147 -0.000000405 28 6 -0.000000698 -0.000000399 -0.000000130 29 6 -0.000000299 -0.000000581 0.000000198 30 6 -0.000000263 -0.000000420 0.000000073 31 6 -0.000000575 -0.000000792 -0.000000515 32 1 0.000000211 0.000000372 -0.000000028 33 1 0.000001248 -0.000000586 0.000000875 34 1 -0.000000081 0.000000987 -0.000000425 35 1 0.000001558 0.000001538 0.000000076 36 1 0.000000353 -0.000000557 0.000000389 37 1 -0.000001564 0.000000132 -0.000000823 38 1 -0.000001541 -0.000000016 -0.000000760 39 1 -0.000001514 -0.000000180 -0.000000701 40 1 0.000000121 -0.000000710 0.000000326 41 1 0.000000104 -0.000000516 0.000000255 42 1 0.000000596 -0.000000808 0.000000626 43 1 -0.000000120 -0.000000966 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000039 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -6.37D-12 DEPred=-1.04D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.64332918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84670 0.15330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 0.00000 3.29524 R2 3.24074 0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R5 1.85485 0.00000 -0.00000 0.00000 0.00000 1.85485 R6 2.60591 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 -0.00000 0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 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0.00000 0.00000 2.52044 R32 2.79170 -0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 -0.00000 -0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 -0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 -0.00000 -0.00000 -0.00000 -0.00000 1.79680 A4 1.79620 -0.00000 -0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 0.00000 0.00000 -0.00000 -0.00000 1.90792 A6 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A7 2.28024 0.00000 -0.00000 0.00000 0.00000 2.28024 A8 1.95481 0.00000 -0.00000 -0.00000 -0.00000 1.95481 A9 1.99782 0.00000 0.00000 0.00000 0.00000 1.99782 A10 2.15946 -0.00000 -0.00000 0.00000 0.00000 2.15946 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A13 2.21207 -0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A16 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A17 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A18 1.96170 0.00000 0.00000 0.00000 0.00000 1.96170 A19 1.87376 0.00000 0.00000 -0.00000 -0.00000 1.87376 A20 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A21 1.97120 -0.00000 -0.00000 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3.14159 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00911 0.00000 -0.00000 -0.00000 -0.00000 0.00911 D2 3.12496 0.00000 0.00000 0.00000 0.00000 3.12496 D3 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D4 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D5 -0.81329 0.00000 -0.00000 -0.00000 -0.00000 -0.81330 D6 1.73280 -0.00000 -0.00000 -0.00000 -0.00000 1.73280 D7 2.95374 -0.00000 -0.00000 -0.00000 -0.00000 2.95374 D8 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D9 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D10 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D13 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D17 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D18 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0.00000 0.00000 -0.92286 D37 2.86128 0.00000 0.00000 0.00000 0.00000 2.86129 D38 1.55268 0.00000 0.00000 0.00000 0.00000 1.55269 D39 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.56360 0.00000 0.00000 0.00000 0.00000 -2.56360 D41 2.44999 -0.00000 0.00000 -0.00000 -0.00000 2.44999 D42 -0.07579 -0.00000 0.00000 -0.00000 -0.00000 -0.07580 D43 0.10077 -0.00000 -0.00000 -0.00000 -0.00000 0.10077 D44 2.67440 0.00000 0.00000 0.00000 0.00000 2.67440 D45 -2.36220 -0.00000 -0.00000 -0.00000 -0.00000 -2.36220 D46 0.21143 0.00000 -0.00000 -0.00000 -0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 0.00000 0.00000 0.00000 0.00000 0.30502 D49 -0.25557 0.00000 0.00000 0.00000 0.00000 -0.25557 D50 2.90048 0.00000 0.00000 0.00000 0.00000 2.90048 D51 2.32410 -0.00000 0.00000 0.00000 0.00000 2.32410 D52 -0.80304 -0.00000 0.00000 0.00000 0.00000 -0.80303 D53 0.02729 -0.00000 -0.00000 -0.00000 -0.00000 0.02728 D54 3.04040 0.00000 -0.00000 -0.00000 -0.00000 3.04040 D55 -2.52422 -0.00000 -0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 -0.00000 -0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 -0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 -0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 0.00000 0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 -0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 -0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 0.00000 0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08940 0.00000 0.00000 0.00001 0.00001 -0.08939 D76 3.02495 0.00000 0.00000 0.00001 0.00001 3.02496 D77 1.24999 0.00000 0.00000 0.00001 0.00001 1.25000 D78 -1.91884 0.00000 0.00000 0.00001 0.00001 -1.91883 D79 -2.68622 0.00000 0.00000 0.00001 0.00001 -2.68621 D80 0.42813 0.00000 0.00000 0.00001 0.00001 0.42814 D81 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D85 3.13882 -0.00000 -0.00000 -0.00000 -0.00000 3.13881 D86 -0.00279 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D87 -0.00363 0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D88 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D89 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.584490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736384 5.274837 7.320912 2 9 0 -1.123061 7.876774 3.772104 3 9 0 3.835495 9.718896 3.966027 4 8 0 3.139517 5.676846 4.877749 5 1 0 3.375760 5.429609 3.957696 6 7 0 5.315260 7.409274 0.968793 7 7 0 4.492620 6.003544 2.517644 8 7 0 4.995975 7.113681 3.109387 9 7 0 2.017741 7.547264 8.472104 10 7 0 -0.450936 9.375541 15.436319 11 6 0 4.704430 6.230975 1.235754 12 6 0 5.476663 7.937750 2.169080 13 6 0 4.934623 7.259131 4.554452 14 6 0 3.531353 6.986400 5.059810 15 6 0 2.381314 8.044124 4.921550 16 6 0 1.045415 7.519560 4.568104 17 6 0 0.091966 8.346676 4.105570 18 6 0 0.284449 9.777055 4.191857 19 6 0 1.559811 10.217614 4.181919 20 6 0 2.589984 9.395358 4.385751 21 6 0 3.041193 7.614143 6.291958 22 6 0 2.292248 6.927071 7.364076 23 6 0 1.092786 5.481151 8.897044 24 6 0 1.334490 6.743304 9.357974 25 6 0 0.942932 7.293603 10.668791 26 6 0 0.244940 6.523200 11.605679 27 6 0 -0.115670 7.053192 12.831484 28 6 0 0.219798 8.374861 13.142184 29 6 0 0.916732 9.154806 12.215405 30 6 0 1.272208 8.614020 10.991725 31 6 0 -0.151408 8.928554 14.411433 32 1 0 4.408232 5.522835 0.475171 33 1 0 5.924553 8.892995 2.399441 34 1 0 0.838231 6.466225 4.697955 35 1 0 -0.579201 10.397451 4.425219 36 1 0 3.648565 8.419278 6.691396 37 1 0 0.584096 4.666020 9.389176 38 1 0 -0.023055 5.497346 11.381891 39 1 0 -0.656184 6.448265 13.550052 40 1 0 1.176557 10.179064 12.456475 41 1 0 1.812008 9.211793 10.268455 42 1 0 5.280231 8.255169 4.811201 43 1 0 5.595957 6.520744 5.014231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247908 0.000000 3 F 5.950730 5.293232 0.000000 4 O 2.845952 4.922571 4.201642 0.000000 5 H 3.744694 5.124690 4.313862 0.981547 0.000000 6 N 7.596946 7.037690 4.062938 4.797405 4.076061 7 N 5.585628 6.051325 4.041468 2.740021 1.910635 8 N 5.634113 6.201944 2.977866 2.939053 2.486126 9 N 2.562875 5.662439 5.322119 4.204312 5.168032 10 N 9.352004 11.779303 12.249857 11.749686 12.726852 11 C 6.837591 6.565164 4.513871 4.002517 3.133133 12 C 6.900882 6.791889 3.015780 4.232118 3.728768 13 C 4.671131 6.139144 2.757674 2.414654 2.476554 14 C 3.356181 4.910654 2.958952 1.378990 1.913756 15 C 3.720461 3.691866 2.415063 2.486121 2.958653 16 C 3.618587 2.337415 3.603349 2.806552 3.189200 17 C 4.741174 1.344730 3.989546 4.124539 4.394821 18 C 5.671778 2.401738 3.558695 5.043171 5.339599 19 C 5.857944 3.584032 2.339673 4.857800 5.125713 20 C 5.130546 4.058247 1.353567 3.790961 4.065445 21 C 2.869430 4.874388 3.235870 2.400579 3.214484 22 C 1.743768 5.046636 4.660755 2.909081 3.875541 23 C 1.714927 6.075689 7.056618 4.514658 5.441671 24 C 2.543135 6.206952 6.646975 4.946501 5.920775 25 C 3.989144 7.223068 7.692595 6.401176 7.377799 26 C 4.705533 8.066504 9.026009 7.372919 8.336043 27 C 6.079395 9.152348 10.065486 8.703590 9.673170 28 C 6.767377 9.478911 9.953972 9.170874 10.148370 29 C 6.299369 8.779719 8.768673 8.418918 9.386888 30 C 4.984022 7.642236 7.559870 7.035236 8.002685 31 C 8.196883 10.735254 11.208325 10.596930 11.574288 32 H 7.352853 6.856092 5.488263 4.584326 3.633547 33 H 7.406261 7.251605 2.738697 4.923621 4.573789 34 H 3.017613 2.587183 4.483211 2.439541 2.839297 35 H 6.323618 2.660105 4.490082 6.026422 6.367083 36 H 3.733664 5.620053 3.025159 3.327068 4.060254 37 H 2.444614 6.691399 8.094053 5.282511 6.154464 38 H 4.431330 8.048637 9.365091 7.234497 8.165488 39 H 6.775212 9.892769 11.078165 9.497962 10.455024 40 H 7.123121 9.274001 8.908952 9.031073 9.981135 41 H 4.918674 7.252551 6.638694 6.581630 7.521696 42 H 5.266867 6.498081 2.223528 3.351841 3.512730 43 H 4.665765 6.966125 3.798175 2.600939 2.690002 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197094 6.630512 6.149521 0.000000 10 N 15.697915 14.237320 13.665215 7.611652 0.000000 11 C 1.353798 1.319027 2.091571 7.830433 15.431207 12 C 1.321373 2.197951 1.339525 7.200329 14.602168 13 C 3.608930 2.433198 1.453661 4.892772 12.324710 14 C 4.483031 2.890095 2.442431 3.774830 11.368314 15 C 4.963402 3.794778 3.314530 3.603539 10.970628 16 C 5.585586 4.287879 4.230781 4.023357 11.126628 17 C 6.164487 5.232354 5.153830 4.838831 11.390311 18 C 6.426787 5.895004 5.519400 5.128039 11.275634 19 C 5.684571 5.397181 4.753098 5.074067 11.463582 20 C 4.800757 4.314424 3.553020 4.521194 11.461354 21 C 5.792188 4.352714 3.768341 2.409349 9.945694 22 C 7.090188 5.402078 5.044536 1.299122 8.870241 23 C 9.187170 7.247655 7.169170 2.303245 7.766047 24 C 9.309587 7.570413 7.251792 1.377661 6.860226 25 C 10.640516 8.983637 8.579284 2.458656 5.385783 26 C 11.816793 10.045158 9.752331 3.743103 4.826375 27 C 13.051637 11.345192 10.984158 4.878498 3.505835 28 C 13.232064 11.694486 11.182998 5.072195 2.591197 29 C 12.201648 10.805739 10.184595 4.220037 3.506213 30 C 10.874596 9.433752 8.845830 2.835891 4.827376 31 C 14.590999 13.099042 12.550919 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588579 16.195394 33 H 2.149284 3.226969 2.128905 7.345162 14.520327 34 H 5.902523 4.280466 4.497731 4.099279 11.199935 35 H 7.457932 6.976290 6.602813 5.589718 11.059162 36 H 6.045342 4.895754 4.043622 2.567279 9.705361 37 H 10.040528 8.017698 8.055524 3.346330 7.734263 38 H 11.856883 9.961046 9.810072 4.102910 5.626888 39 H 13.959576 12.182856 11.891054 5.843220 3.488421 40 H 12.520681 11.278812 10.552373 4.848626 3.489105 41 H 10.099780 8.806453 8.111225 2.457613 5.643983 42 H 3.934573 3.309162 2.068808 4.954512 12.124134 43 H 4.151366 2.778091 2.083262 5.080774 12.382839 11 12 13 14 15 11 C 0.000000 12 C 2.092969 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070649 3.611871 1.516224 0.000000 15 C 4.719054 4.143500 2.696361 1.568594 0.000000 16 C 5.114039 5.056298 3.897941 2.589579 1.478078 17 C 5.829825 5.736914 4.983531 3.819726 2.449178 18 C 6.391358 5.868028 5.300522 4.368464 2.816441 19 C 5.870418 4.958934 4.503416 3.885667 2.438438 20 C 4.940313 3.920608 3.176359 2.672753 1.468488 21 C 5.499519 4.799412 2.594232 1.467143 1.580615 22 C 6.622651 6.176565 3.871227 2.616972 2.687317 23 C 8.503033 8.397544 6.064571 4.789232 4.902417 24 C 8.808487 8.382392 6.025020 4.833169 4.740236 25 C 10.210790 9.654777 7.302049 6.185060 5.971851 26 C 11.291935 10.882153 8.500266 7.339173 7.180173 27 C 12.584529 12.072426 9.698305 8.585112 8.353678 28 C 12.902374 12.175167 9.860201 8.844150 8.506489 29 C 11.976986 11.099677 8.855915 7.920907 7.521898 30 C 10.613106 9.796624 7.529110 6.552900 6.196929 31 C 14.298763 13.510443 11.216718 10.236579 9.861784 32 H 1.080594 3.137306 4.464565 4.891815 5.498689 33 H 3.151066 1.079891 2.879851 4.054636 4.431270 34 H 5.195159 5.484126 4.174891 2.766663 2.218302 35 H 7.446406 6.914751 6.345707 5.379091 3.814333 36 H 5.972232 4.901546 2.750712 2.174615 2.208851 37 H 9.268470 9.315106 7.001847 5.728342 5.882284 38 H 11.217461 11.003561 8.619535 7.404040 7.348679 39 H 13.432250 13.013719 10.622403 9.482049 9.285699 40 H 12.407171 11.372990 9.224481 8.393380 7.923668 41 H 9.941885 8.980688 6.798047 5.919333 5.502450 42 H 4.148823 2.668360 1.085107 2.174893 2.908684 43 H 3.893029 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773669 2.379245 1.349348 0.000000 20 C 2.436712 2.723661 2.344947 1.333757 0.000000 21 C 2.638892 3.743640 4.085125 3.663989 2.647629 22 C 3.118188 4.180237 4.713452 4.635758 3.879627 23 C 4.785089 5.671957 6.422381 6.699597 6.157465 24 C 4.860967 5.630490 6.082351 6.238040 5.773444 25 C 6.105730 6.701416 6.967912 7.142121 6.826913 26 C 7.152689 7.720110 8.096535 8.395820 8.116395 27 C 8.357576 8.823706 9.067672 9.361398 9.172606 28 C 8.656098 9.037562 9.059728 9.245416 9.128762 29 C 7.821241 8.191626 8.072441 8.128961 8.010063 30 C 6.520138 6.991679 6.968968 7.001978 6.781291 31 C 10.015428 10.325145 10.263998 10.451455 10.404203 32 H 5.661054 6.307458 6.994121 6.625287 5.796128 33 H 5.513202 6.101509 5.983735 4.897225 3.913713 34 H 1.081342 2.108063 3.394762 3.854853 3.427234 35 H 3.307877 2.181357 1.088687 2.160303 3.324075 36 H 3.477679 4.397860 4.405511 3.727517 2.718331 37 H 5.621231 6.458011 7.295518 7.673835 7.171087 38 H 7.187397 7.815162 8.372995 8.753627 8.424277 39 H 9.204266 9.662397 9.977045 10.338304 10.159103 40 H 8.325657 8.618097 8.322342 8.283517 8.230951 41 H 5.995442 6.456635 6.291105 6.174237 5.936762 42 H 4.305100 5.236830 5.259046 4.253083 2.952706 43 H 4.680180 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588333 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447453 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330669 7.342089 9.051069 9.478482 10.911178 33 H 5.010081 6.458025 8.786665 8.608776 9.785537 34 H 2.951543 3.071603 4.320592 4.694552 6.028797 35 H 4.933434 5.378255 6.852938 6.430169 7.136732 36 H 1.084755 2.125742 4.475431 3.908257 4.940371 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306970 4.852585 2.723937 2.737075 2.160598 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932313 6.144327 5.894655 4.629266 3.402394 41 H 4.458241 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148380 6.474873 6.207073 7.351743 43 H 3.058582 4.074478 6.036185 6.089150 7.363559 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925683 13.247118 13.642956 12.775558 11.401227 33 H 11.073786 12.194125 12.174531 11.022702 9.774941 34 H 6.933389 8.210283 8.679306 7.984153 6.664301 35 H 8.200489 9.058930 8.984138 8.029258 7.051761 36 H 6.271360 7.330507 7.305551 6.206335 4.917096 37 H 2.911534 4.247087 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632427 9.740915 9.748209 8.641279 7.375086 43 H 8.490028 9.696166 9.919902 8.982780 7.668575 31 32 33 34 35 31 C 0.000000 32 H 15.053526 0.000000 33 H 13.461297 4.166536 0.000000 34 H 10.069464 5.609527 6.086300 0.000000 35 H 10.102729 8.014939 6.976100 4.187844 0.000000 36 H 8.619637 6.899850 4.881127 3.960581 5.188712 37 H 6.628214 9.737434 9.759313 5.031190 7.670947 38 H 4.579060 11.772573 11.295524 6.808490 8.527345 39 H 2.673688 14.051947 13.176453 8.977372 9.943066 40 H 2.673785 13.254276 11.195596 8.607803 8.223834 41 H 4.593419 10.782263 8.884595 6.286244 6.423945 42 H 11.050819 5.198768 2.576540 4.790043 6.250704 43 H 11.275512 4.796829 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634699 2.242911 0.000000 39 H 8.334082 4.693355 2.450718 0.000000 40 H 6.514891 6.336639 4.950988 4.298106 0.000000 41 H 4.098338 4.790089 4.290025 4.949539 2.475246 42 H 2.494874 7.476198 8.882815 10.717903 8.887729 43 H 3.195255 6.906439 8.553814 10.580868 9.396883 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 7.011911 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203058 0.0637707 0.0616460 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4811868706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000015 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2467 2386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2333 1819. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000105 -0.000000522 2 9 0.000000560 0.000001890 -0.000000500 3 9 0.000001279 -0.000000093 0.000000692 4 8 -0.000000426 0.000000035 -0.000000200 5 1 -0.000000375 0.000000099 -0.000000216 6 7 0.000000905 -0.000000105 0.000000555 7 7 0.000000049 -0.000000156 0.000000004 8 7 0.000000453 -0.000000299 0.000000378 9 7 -0.000000252 -0.000000221 0.000000002 10 7 -0.000000639 -0.000000670 -0.000000102 11 6 0.000000387 0.000000082 0.000000110 12 6 0.000000918 -0.000000299 0.000000552 13 6 0.000000207 -0.000000617 0.000000459 14 6 0.000000043 -0.000000186 0.000000082 15 6 0.000000465 0.000000290 0.000000187 16 6 0.000000398 0.000000866 -0.000000167 17 6 0.000000775 0.000001281 -0.000000188 18 6 0.000001304 0.000001398 0.000000077 19 6 0.000001525 0.000000676 0.000000436 20 6 0.000001160 0.000000385 0.000000391 21 6 0.000000141 -0.000000212 0.000000098 22 6 -0.000000354 -0.000000166 -0.000000143 23 6 -0.000001168 0.000000048 -0.000000594 24 6 -0.000000731 -0.000000191 -0.000000279 25 6 -0.000000736 -0.000000254 -0.000000250 26 6 -0.000001183 -0.000000156 -0.000000528 27 6 -0.000001159 -0.000000290 -0.000000493 28 6 -0.000000698 -0.000000444 -0.000000128 29 6 -0.000000221 -0.000000531 0.000000080 30 6 -0.000000259 -0.000000439 0.000000052 31 6 -0.000000708 -0.000000505 -0.000000074 32 1 0.000000244 0.000000368 -0.000000025 33 1 0.000001223 -0.000000626 0.000000862 34 1 -0.000000084 0.000000964 -0.000000443 35 1 0.000001477 0.000001579 0.000000124 36 1 0.000000369 -0.000000542 0.000000405 37 1 -0.000001548 0.000000148 -0.000000826 38 1 -0.000001550 -0.000000006 -0.000000762 39 1 -0.000001515 -0.000000189 -0.000000672 40 1 0.000000131 -0.000000691 0.000000348 41 1 0.000000090 -0.000000512 0.000000259 42 1 0.000000602 -0.000000824 0.000000626 43 1 -0.000000104 -0.000000989 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000652 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 0.000000034 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= -5.00D-12 DEPred=-3.58D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.35694802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.40418921D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 -0.00000 0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 0.00000 -0.00000 -0.00000 2.54117 R4 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R5 1.85485 -0.00000 0.00000 -0.00000 -0.00000 1.85485 R6 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R10 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R11 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 0.00000 0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 -0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 -0.00000 2.86525 R19 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R21 2.96421 -0.00000 0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 -0.00000 0.00000 0.00000 0.00000 2.77250 R23 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R24 2.77504 0.00000 0.00000 0.00000 0.00000 2.77504 R25 2.98693 0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73226 0.00000 0.00000 0.00000 0.00000 2.73226 R29 2.54990 0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R31 2.52044 -0.00000 0.00000 -0.00000 -0.00000 2.52043 R32 2.79170 0.00000 0.00000 -0.00000 -0.00000 2.79170 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57995 -0.00000 0.00000 -0.00000 -0.00000 2.57995 R35 2.04003 -0.00000 0.00000 0.00000 0.00000 2.04003 R36 2.78655 -0.00000 0.00000 -0.00000 -0.00000 2.78655 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04779 -0.00000 0.00000 0.00000 0.00000 2.04779 R41 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R44 2.70921 0.00000 0.00000 0.00000 0.00000 2.70921 R45 2.61589 -0.00000 0.00000 -0.00000 -0.00000 2.61589 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04565 -0.00000 0.00000 0.00000 0.00000 2.04565 A1 1.55369 0.00000 0.00000 0.00000 0.00000 1.55369 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79680 0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79620 -0.00000 0.00000 -0.00000 -0.00000 1.79620 A5 1.90792 -0.00000 0.00000 0.00000 0.00000 1.90792 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.28024 -0.00000 0.00000 -0.00000 -0.00000 2.28024 A8 1.95481 -0.00000 0.00000 0.00000 0.00000 1.95481 A9 1.99782 -0.00000 0.00000 -0.00000 -0.00000 1.99782 A10 2.15946 0.00000 0.00000 -0.00000 -0.00000 2.15946 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A13 2.21207 0.00000 0.00000 0.00000 0.00000 2.21207 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A16 1.88979 -0.00000 0.00000 -0.00000 -0.00000 1.88979 A17 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90194 A18 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A19 1.87376 -0.00000 0.00000 0.00000 0.00000 1.87376 A20 1.90493 0.00000 0.00000 -0.00000 -0.00000 1.90493 A21 1.97120 0.00000 0.00000 0.00000 0.00000 1.97120 A22 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A23 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A24 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A25 2.10849 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.18936 A45 2.02613 -0.00000 0.00000 -0.00000 -0.00000 2.02613 A46 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 A47 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.98897 -0.00000 0.00000 -0.00000 -0.00000 1.98897 A50 2.19483 0.00000 0.00000 0.00000 0.00000 2.19483 A51 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A52 1.93379 0.00000 0.00000 -0.00000 -0.00000 1.93379 A53 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A54 2.24922 -0.00000 0.00000 0.00000 0.00000 2.24922 A55 1.99348 0.00000 0.00000 0.00000 0.00000 1.99348 A56 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A57 2.21195 0.00000 0.00000 0.00000 0.00000 2.21195 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A60 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A61 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A62 2.10161 -0.00000 0.00000 0.00000 0.00000 2.10161 A63 2.07286 0.00000 0.00000 -0.00000 -0.00000 2.07286 A64 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A65 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A66 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A67 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A68 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A69 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A70 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A71 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A72 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A73 2.10885 0.00000 0.00000 0.00000 0.00000 2.10885 A74 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A75 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D2 3.12496 -0.00000 0.00000 -0.00000 -0.00000 3.12495 D3 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D4 3.14029 0.00000 0.00000 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1.18543 D23 2.25209 -0.00000 0.00000 -0.00000 -0.00000 2.25209 D24 0.09517 -0.00000 0.00000 -0.00000 -0.00000 0.09517 D25 -1.97489 0.00000 0.00000 -0.00000 -0.00000 -1.97489 D26 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D27 -3.12522 0.00000 0.00000 0.00000 0.00000 -3.12522 D28 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D29 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D30 1.15053 -0.00000 0.00000 -0.00000 -0.00000 1.15053 D31 -1.34851 -0.00000 0.00000 -0.00000 -0.00000 -1.34852 D32 -2.65711 -0.00000 0.00000 -0.00000 -0.00000 -2.65712 D33 -3.01778 0.00000 0.00000 -0.00000 -0.00000 -3.01778 D34 0.76636 -0.00000 0.00000 -0.00000 -0.00000 0.76636 D35 -0.54224 -0.00000 0.00000 -0.00000 -0.00000 -0.54224 D36 -0.92286 -0.00000 0.00000 -0.00000 -0.00000 -0.92286 D37 2.86129 -0.00000 0.00000 -0.00000 -0.00000 2.86128 D38 1.55269 -0.00000 0.00000 -0.00000 -0.00000 1.55268 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D40 -2.56360 -0.00000 0.00000 -0.00000 -0.00000 -2.56360 D41 2.44999 0.00000 0.00000 0.00000 0.00000 2.44999 D42 -0.07580 0.00000 0.00000 0.00000 0.00000 -0.07579 D43 0.10077 0.00000 0.00000 0.00000 0.00000 0.10077 D44 2.67440 -0.00000 0.00000 -0.00000 -0.00000 2.67440 D45 -2.36220 0.00000 0.00000 0.00000 0.00000 -2.36220 D46 0.21143 -0.00000 0.00000 0.00000 0.00000 0.21143 D47 -2.85103 0.00000 0.00000 0.00000 0.00000 -2.85103 D48 0.30502 -0.00000 0.00000 -0.00000 -0.00000 0.30502 D49 -0.25557 0.00000 0.00000 -0.00000 -0.00000 -0.25557 D50 2.90048 -0.00000 0.00000 -0.00000 -0.00000 2.90048 D51 2.32410 0.00000 0.00000 -0.00000 -0.00000 2.32410 D52 -0.80303 0.00000 0.00000 -0.00000 -0.00000 -0.80304 D53 0.02728 0.00000 0.00000 0.00000 0.00000 0.02729 D54 3.04040 0.00000 0.00000 0.00000 0.00000 3.04040 D55 -2.52422 0.00000 0.00000 0.00000 0.00000 -2.52422 D56 0.48890 0.00000 0.00000 0.00000 0.00000 0.48890 D57 1.18738 -0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 -0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 -0.00000 0.00000 -0.00000 -0.00000 -0.21595 D60 -2.56736 -0.00000 0.00000 -0.00000 -0.00000 -2.56737 D61 2.31308 0.00000 0.00000 0.00000 0.00000 2.31308 D62 -0.03834 -0.00000 0.00000 -0.00000 -0.00000 -0.03834 D63 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D64 -0.20422 -0.00000 0.00000 -0.00000 -0.00000 -0.20422 D65 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D66 2.92277 0.00000 0.00000 0.00000 0.00000 2.92277 D67 -2.85010 -0.00000 0.00000 0.00000 0.00000 -2.85010 D68 0.46634 0.00000 0.00000 0.00000 0.00000 0.46635 D69 0.48310 -0.00000 0.00000 0.00000 0.00000 0.48310 D70 -2.48364 0.00000 0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 0.00000 0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 -0.00000 0.00000 -0.00000 -0.00000 2.76923 D74 -0.23946 -0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08939 -0.00000 0.00000 -0.00002 -0.00002 -0.08941 D76 3.02496 -0.00000 0.00000 -0.00002 -0.00002 3.02494 D77 1.25000 -0.00000 0.00000 -0.00002 -0.00002 1.24998 D78 -1.91883 -0.00000 0.00000 -0.00002 -0.00002 -1.91885 D79 -2.68621 -0.00000 0.00000 -0.00002 -0.00002 -2.68623 D80 0.42814 -0.00000 0.00000 -0.00002 -0.00002 0.42812 D81 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13556 D83 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D85 3.13881 0.00000 0.00000 0.00003 0.00003 3.13884 D86 -0.00279 0.00000 0.00000 0.00003 0.00003 -0.00277 D87 -0.00363 0.00000 0.00000 0.00003 0.00003 -0.00360 D88 3.13795 -0.00000 0.00000 0.00003 0.00003 3.13798 D89 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D95 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D102 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D103 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D104 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D109 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D110 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D111 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000028 0.000004 NO Predicted change in Energy=-7.001192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736335 5.274854 7.320895 2 9 0 -1.123062 7.876773 3.772059 3 9 0 3.835491 9.718898 3.966021 4 8 0 3.139506 5.676850 4.877750 5 1 0 3.375759 5.429610 3.957701 6 7 0 5.315294 7.409262 0.968811 7 7 0 4.492639 6.003538 2.517659 8 7 0 4.995983 7.113679 3.109403 9 7 0 2.017723 7.547270 8.472101 10 7 0 -0.450875 9.375518 15.436352 11 6 0 4.704464 6.230963 1.235770 12 6 0 5.476680 7.937745 2.169097 13 6 0 4.934615 7.259135 4.554466 14 6 0 3.531340 6.986405 5.059811 15 6 0 2.381302 8.044128 4.921538 16 6 0 1.045407 7.519562 4.568080 17 6 0 0.091961 8.346677 4.105536 18 6 0 0.284443 9.777056 4.191823 19 6 0 1.559805 10.217615 4.181895 20 6 0 2.589976 9.395361 4.385738 21 6 0 3.041170 7.614152 6.291953 22 6 0 2.292219 6.927082 7.364068 23 6 0 1.092745 5.481165 8.897030 24 6 0 1.334467 6.743312 9.357969 25 6 0 0.942925 7.293605 10.668793 26 6 0 0.244960 6.523193 11.605693 27 6 0 -0.115634 7.053178 12.831505 28 6 0 0.219824 8.374852 13.142201 29 6 0 0.916732 9.154806 12.215411 30 6 0 1.272192 8.614026 10.991723 31 6 0 -0.151363 8.928537 14.411459 32 1 0 4.408278 5.522817 0.475187 33 1 0 5.924565 8.892992 2.399459 34 1 0 0.838223 6.466227 4.697930 35 1 0 -0.579209 10.397453 4.425177 36 1 0 3.648540 8.419288 6.691394 37 1 0 0.584045 4.666038 9.389158 38 1 0 -0.023025 5.497334 11.381910 39 1 0 -0.656126 6.448243 13.550083 40 1 0 1.176550 10.179066 12.456477 41 1 0 1.811972 9.211806 10.268444 42 1 0 5.280220 8.255175 4.811215 43 1 0 5.595945 6.520750 5.014255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247892 0.000000 3 F 5.950728 5.293231 0.000000 4 O 2.845953 4.922571 4.201642 0.000000 5 H 3.744695 5.124691 4.313863 0.981546 0.000000 6 N 7.596948 7.037698 4.062942 4.797406 4.076062 7 N 5.585631 6.051333 4.041472 2.740022 1.910637 8 N 5.634116 6.201947 2.977869 2.939054 2.486127 9 N 2.562875 5.662465 5.322124 4.204311 5.168032 10 N 9.352004 11.779381 12.249871 11.749683 12.726851 11 C 6.837594 6.565175 4.513876 4.002518 3.133135 12 C 6.900883 6.791892 3.015782 4.232118 3.728768 13 C 4.671135 6.139144 2.757675 2.414654 2.476555 14 C 3.356182 4.910654 2.958952 1.378990 1.913756 15 C 3.720454 3.691866 2.415063 2.486121 2.958654 16 C 3.618575 2.337415 3.603348 2.806552 3.189201 17 C 4.741160 1.344730 3.989545 4.124539 4.394822 18 C 5.671764 2.401739 3.558695 5.043171 5.339601 19 C 5.857933 3.584031 2.339673 4.857799 5.125714 20 C 5.130539 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874389 3.235871 2.400579 3.214484 22 C 1.743768 5.046641 4.660756 2.909081 3.875541 23 C 1.714927 6.075695 7.056620 4.514658 5.441671 24 C 2.543135 6.206978 6.646979 4.946501 5.920775 25 C 3.989144 7.223110 7.692602 6.401175 7.377799 26 C 4.705533 8.066566 9.026019 7.372917 8.336042 27 C 6.079395 9.152420 10.065498 8.703587 9.673169 28 C 6.767377 9.478976 9.953983 9.170872 10.148370 29 C 6.299369 8.779768 8.768682 8.418917 9.386888 30 C 4.984022 7.642273 7.559876 7.035235 8.002685 31 C 8.196883 10.735327 11.208338 10.596928 11.574288 32 H 7.352855 6.856106 5.488269 4.584328 3.633550 33 H 7.406262 7.251605 2.738698 4.923621 4.573789 34 H 3.017602 2.587183 4.483210 2.439540 2.839296 35 H 6.323602 2.660106 4.490082 6.026421 6.367084 36 H 3.733666 5.620055 3.025160 3.327068 4.060253 37 H 2.444614 6.691400 8.094054 5.282511 6.154465 38 H 4.431329 8.048704 9.365102 7.234495 8.165488 39 H 6.775211 9.892850 11.078179 9.497959 10.455023 40 H 7.123121 9.274044 8.908960 9.031072 9.981135 41 H 4.918674 7.252569 6.638698 6.581629 7.521696 42 H 5.266871 6.498081 2.223529 3.351841 3.512730 43 H 4.665773 6.966125 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197096 6.630513 6.149518 0.000000 10 N 15.697917 14.237318 13.665206 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830437 15.431211 12 C 1.321373 2.197951 1.339525 7.200327 14.602163 13 C 3.608930 2.433198 1.453661 4.892765 12.324692 14 C 4.483032 2.890097 2.442431 3.774829 11.368312 15 C 4.963407 3.794784 3.314533 3.603548 10.970649 16 C 5.585592 4.287886 4.230784 4.023375 11.126669 17 C 6.164495 5.232363 5.153833 4.838854 11.390372 18 C 6.426797 5.895014 5.519404 5.128060 11.275698 19 C 5.684580 5.397189 4.753102 5.074082 11.463628 20 C 4.800764 4.314431 3.553023 4.521204 11.461381 21 C 5.792190 4.352716 3.768341 2.409349 9.945694 22 C 7.090190 5.402080 5.044536 1.299122 8.870241 23 C 9.187172 7.247657 7.169170 2.303245 7.766046 24 C 9.309589 7.570414 7.251790 1.377661 6.860226 25 C 10.640518 8.983637 8.579279 2.458656 5.385783 26 C 11.816795 10.045157 9.752325 3.743103 4.826375 27 C 13.051639 11.345191 10.984151 4.878497 3.505834 28 C 13.232067 11.694485 11.182991 5.072195 2.591197 29 C 12.201650 10.805739 10.184590 4.220037 3.506213 30 C 10.874598 9.433753 8.845826 2.835891 4.827376 31 C 14.591001 13.099040 12.550911 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588585 16.195404 33 H 2.149284 3.226969 2.128905 7.345159 14.520318 34 H 5.902526 4.280470 4.497731 4.099298 11.199976 35 H 7.457943 6.976300 6.602818 5.589740 11.059240 36 H 6.045343 4.895755 4.043622 2.567274 9.705353 37 H 10.040530 8.017700 8.055524 3.346330 7.734262 38 H 11.856885 9.961044 9.810065 4.102910 5.626888 39 H 13.959578 12.182854 11.891045 5.843220 3.488420 40 H 12.520683 11.278812 10.552368 4.848626 3.489105 41 H 10.099782 8.806454 8.111223 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954504 12.124115 43 H 4.151365 2.778090 2.083262 5.080760 12.382804 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070651 3.611872 1.516224 0.000000 15 C 4.719061 4.143502 2.696361 1.568593 0.000000 16 C 5.114047 5.056300 3.897941 2.589579 1.478079 17 C 5.829836 5.736917 4.983531 3.819726 2.449179 18 C 6.391371 5.868033 5.300523 4.368464 2.816442 19 C 5.870429 4.958939 4.503416 3.885667 2.438437 20 C 4.940321 3.920612 3.176360 2.672753 1.468488 21 C 5.499523 4.799413 2.594231 1.467143 1.580615 22 C 6.622654 6.176565 3.871225 2.616972 2.687319 23 C 8.503036 8.397544 6.064570 4.789232 4.902417 24 C 8.808490 8.382391 6.025013 4.833168 4.740243 25 C 10.210794 9.654775 7.302039 6.185058 5.971863 26 C 11.291938 10.882150 8.500251 7.339171 7.180190 27 C 12.584532 12.072422 9.698289 8.585110 8.353697 28 C 12.902378 12.175163 9.860186 8.844148 8.506507 29 C 11.976990 11.099674 8.855903 7.920906 7.521911 30 C 10.613110 9.796622 7.529100 6.552899 6.196939 31 C 14.298767 13.510439 11.216701 10.236577 9.861804 32 H 1.080594 3.137306 4.464565 4.891818 5.498697 33 H 3.151066 1.079891 2.879851 4.054635 4.431271 34 H 5.195164 5.484127 4.174891 2.766663 2.218303 35 H 7.446419 6.914756 6.345708 5.379091 3.814333 36 H 5.972234 4.901545 2.750710 2.174615 2.208852 37 H 9.268472 9.315107 7.001847 5.728342 5.882283 38 H 11.217465 11.003557 8.619520 7.404038 7.348697 39 H 13.432254 13.013714 10.622385 9.482047 9.285720 40 H 12.407174 11.372987 9.224469 8.393378 7.923680 41 H 9.941888 8.980687 6.798042 5.919333 5.502455 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893027 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663989 2.647629 22 C 3.118192 4.180241 4.713455 4.635759 3.879628 23 C 4.785093 5.671961 6.422383 6.699597 6.157466 24 C 4.860983 5.630511 6.082370 6.238053 5.773453 25 C 6.105756 6.701450 6.967946 7.142144 6.826928 26 C 7.152724 7.720159 8.096583 8.395853 8.116416 27 C 8.357615 8.823761 9.067727 9.361437 9.172630 28 C 8.656134 9.037613 9.059780 9.245453 9.128785 29 C 7.821269 8.191665 8.072481 8.128990 8.010081 30 C 6.520159 6.991708 6.968998 7.001998 6.781304 31 C 10.015467 10.325203 10.264057 10.451498 10.404228 32 H 5.661065 6.307472 6.994136 6.625300 5.796138 33 H 5.513202 6.101510 5.983737 4.897227 3.913714 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477681 4.397861 4.405513 3.727517 2.718332 37 H 5.621232 6.458011 7.295517 7.673832 7.171086 38 H 7.187435 7.815215 8.373046 8.753663 8.424299 39 H 9.204309 9.662460 9.977108 10.338349 10.159129 40 H 8.325681 8.618132 8.322378 8.283543 8.230966 41 H 5.995453 6.456649 6.291119 6.174247 5.936769 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284264 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478750 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330674 7.342094 9.051073 9.478488 10.911185 33 H 5.010080 6.458025 8.786664 8.608773 9.785533 34 H 2.951545 3.071609 4.320598 4.694571 6.028824 35 H 4.933433 5.378257 6.852939 6.430189 7.136771 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160598 39 H 8.228596 6.869411 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726393 4.039275 2.674030 2.143599 42 H 2.759862 4.148378 6.474872 6.207066 7.351732 43 H 3.058580 4.074474 6.036182 6.089137 7.363539 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925691 13.247127 13.642964 12.775565 11.401234 33 H 11.073779 12.194117 12.174524 11.022696 9.774937 34 H 6.933425 8.210322 8.679342 7.984180 6.664322 35 H 8.200545 9.058996 8.984201 8.029305 7.051795 36 H 6.271353 7.330499 7.305544 6.206329 4.917091 37 H 2.911533 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632412 9.740898 9.748192 8.641266 7.375076 43 H 8.490000 9.696134 9.919873 8.982757 7.668557 31 32 33 34 35 31 C 0.000000 32 H 15.053535 0.000000 33 H 13.461289 4.166536 0.000000 34 H 10.069503 5.609534 6.086299 0.000000 35 H 10.102801 8.014956 6.976103 4.187845 0.000000 36 H 8.619629 6.899853 4.881126 3.960584 5.188712 37 H 6.628214 9.737438 9.759312 5.031193 7.670944 38 H 4.579060 11.772582 11.295518 6.808530 8.527404 39 H 2.673688 14.051957 13.176445 8.977416 9.943142 40 H 2.673786 13.254283 11.195590 8.607827 8.223878 41 H 4.593419 10.782269 8.884593 6.286256 6.423961 42 H 11.050801 5.198769 2.576539 4.790042 6.250703 43 H 11.275479 4.796828 3.545797 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.634692 2.242910 0.000000 39 H 8.334073 4.693354 2.450718 0.000000 40 H 6.514886 6.336639 4.950989 4.298106 0.000000 41 H 4.098336 4.790089 4.290025 4.949539 2.475246 42 H 2.494872 7.476197 8.882799 10.717883 8.887716 43 H 3.195251 6.906437 8.553785 10.580832 9.396862 41 42 43 41 H 0.000000 42 H 6.536455 0.000000 43 H 7.011900 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203045 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4801968487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= -0.000046 0.000027 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1765 1227. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000942 0.000000003 -0.000000518 2 9 0.000000770 0.000001955 -0.000000398 3 9 0.000001414 -0.000000074 0.000000664 4 8 -0.000000429 -0.000000059 -0.000000295 5 1 -0.000000374 0.000000079 -0.000000230 6 7 0.000000868 0.000000043 0.000000177 7 7 0.000000197 0.000000230 0.000000293 8 7 0.000000326 -0.000000615 0.000000254 9 7 -0.000000348 -0.000000260 -0.000000047 10 7 -0.000000787 -0.000000492 0.000000086 11 6 0.000000330 0.000000099 0.000000301 12 6 0.000000873 -0.000000580 0.000000870 13 6 0.000000387 -0.000000657 0.000000147 14 6 0.000000167 -0.000000171 0.000000075 15 6 0.000000653 0.000000298 0.000000080 16 6 0.000000209 0.000000942 -0.000000280 17 6 0.000000677 0.000001534 -0.000000213 18 6 0.000001318 0.000001088 0.000000215 19 6 0.000001385 0.000000820 0.000000422 20 6 0.000000968 0.000000299 0.000000402 21 6 -0.000000011 -0.000000201 0.000000211 22 6 -0.000000286 -0.000000131 0.000000036 23 6 -0.000001095 0.000000001 -0.000000547 24 6 -0.000000699 -0.000000070 -0.000000388 25 6 -0.000000678 -0.000000260 -0.000000280 26 6 -0.000001207 -0.000000180 -0.000000469 27 6 -0.000001208 -0.000000124 -0.000000429 28 6 -0.000000723 -0.000000403 -0.000000142 29 6 -0.000000284 -0.000000614 0.000000207 30 6 -0.000000206 -0.000000422 0.000000085 31 6 -0.000000566 -0.000000765 -0.000000425 32 1 0.000000170 0.000000368 -0.000000095 33 1 0.000001273 -0.000000555 0.000000839 34 1 -0.000000091 0.000000923 -0.000000413 35 1 0.000001574 0.000001527 0.000000082 36 1 0.000000342 -0.000000517 0.000000412 37 1 -0.000001553 0.000000133 -0.000000830 38 1 -0.000001573 -0.000000002 -0.000000778 39 1 -0.000001570 -0.000000157 -0.000000723 40 1 0.000000145 -0.000000711 0.000000339 41 1 0.000000146 -0.000000545 0.000000272 42 1 0.000000593 -0.000000820 0.000000650 43 1 -0.000000158 -0.000000959 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000110 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= 4.18D-11 DEPred=-7.00D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.60989981D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04477 0.95523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 0.00000 0.00000 -0.00000 -0.00000 3.29524 R2 3.24074 0.00000 0.00000 0.00000 0.00000 3.24074 R3 2.54117 -0.00000 0.00000 -0.00000 0.00000 2.54117 R4 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R5 1.85485 0.00000 0.00000 -0.00000 0.00000 1.85485 R6 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R7 2.55831 0.00000 -0.00000 -0.00000 -0.00000 2.55831 R8 2.49703 0.00000 0.00000 -0.00000 -0.00000 2.49703 R9 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R10 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R11 2.53134 -0.00000 -0.00000 0.00000 0.00000 2.53134 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45499 -0.00000 -0.00000 0.00000 -0.00000 2.45499 R14 2.60340 -0.00000 -0.00000 0.00000 -0.00000 2.60340 R15 2.18744 0.00000 0.00000 -0.00000 -0.00000 2.18744 R16 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86525 -0.00000 0.00000 -0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R20 2.06489 -0.00000 -0.00000 0.00000 0.00000 2.06489 R21 2.96421 0.00000 0.00000 -0.00000 0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 0.00000 2.77250 R23 2.79316 0.00000 -0.00000 0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 0.00000 0.00000 2.77504 R25 2.98693 -0.00000 0.00000 -0.00000 -0.00000 2.98693 R26 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73226 -0.00000 -0.00000 0.00000 -0.00000 2.73226 R29 2.54990 -0.00000 0.00000 -0.00000 -0.00000 2.54990 R30 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 -0.00000 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-2.52422 -0.00000 -0.00000 0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 -0.00000 0.00000 -0.00000 0.48890 D57 1.18738 0.00000 -0.00000 0.00000 -0.00000 1.18738 D58 -2.08269 0.00000 -0.00000 0.00000 -0.00000 -2.08269 D59 -0.21595 0.00000 0.00000 -0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 0.00000 -0.00000 0.00000 -2.56737 D61 2.31308 -0.00000 -0.00000 0.00000 0.00000 2.31308 D62 -0.03834 0.00000 0.00000 -0.00000 0.00000 -0.03834 D63 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D64 -0.20422 0.00000 0.00000 -0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 -0.00000 0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 -0.00000 0.00000 -0.00000 2.92277 D67 -2.85010 -0.00000 -0.00000 0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 -0.00000 0.00000 -0.00000 0.46635 D69 0.48310 0.00000 -0.00000 0.00000 -0.00000 0.48310 D70 -2.48364 0.00000 -0.00000 0.00000 0.00000 -2.48364 D71 -0.25607 -0.00000 0.00000 0.00000 0.00000 -0.25607 D72 2.69838 -0.00000 0.00000 -0.00000 -0.00000 2.69838 D73 2.76923 0.00000 0.00000 -0.00000 0.00000 2.76923 D74 -0.23946 0.00000 0.00000 -0.00000 -0.00000 -0.23946 D75 -0.08941 0.00000 0.00002 -0.00002 0.00000 -0.08941 D76 3.02494 0.00000 0.00002 -0.00002 0.00000 3.02495 D77 1.24998 0.00000 0.00002 -0.00002 0.00000 1.24998 D78 -1.91885 0.00000 0.00002 -0.00002 0.00000 -1.91885 D79 -2.68623 -0.00000 0.00002 -0.00001 0.00000 -2.68623 D80 0.42812 0.00000 0.00002 -0.00001 0.00000 0.42812 D81 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 -0.00000 0.00000 -0.00000 -3.13556 D83 3.13970 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D84 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D85 3.13884 -0.00000 -0.00003 -0.00000 -0.00003 3.13881 D86 -0.00277 -0.00000 -0.00003 -0.00000 -0.00003 -0.00279 D87 -0.00360 -0.00000 -0.00003 -0.00000 -0.00003 -0.00363 D88 3.13798 -0.00000 -0.00003 -0.00000 -0.00003 3.13795 D89 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D90 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D91 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D92 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D94 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D95 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D100 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D102 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D103 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D104 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D105 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D109 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D110 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.070815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736349 5.274851 7.320900 2 9 0 -1.123064 7.876760 3.772065 3 9 0 3.835484 9.718900 3.966019 4 8 0 3.139513 5.676851 4.877752 5 1 0 3.375765 5.429610 3.957703 6 7 0 5.315286 7.409267 0.968808 7 7 0 4.492640 6.003540 2.517658 8 7 0 4.995983 7.113684 3.109400 9 7 0 2.017726 7.547270 8.472102 10 7 0 -0.450882 9.375521 15.436349 11 6 0 4.704461 6.230966 1.235769 12 6 0 5.476674 7.937750 2.169094 13 6 0 4.934617 7.259140 4.554464 14 6 0 3.531343 6.986407 5.059811 15 6 0 2.381302 8.044126 4.921539 16 6 0 1.045408 7.519556 4.568083 17 6 0 0.091959 8.346667 4.105540 18 6 0 0.284436 9.777048 4.191825 19 6 0 1.559797 10.217610 4.181895 20 6 0 2.589971 9.395360 4.385737 21 6 0 3.041173 7.614153 6.291954 22 6 0 2.292225 6.927082 7.364070 23 6 0 1.092758 5.481162 8.897035 24 6 0 1.334472 6.743311 9.357971 25 6 0 0.942927 7.293605 10.668793 26 6 0 0.244934 6.523203 11.605680 27 6 0 -0.115661 7.053189 12.831492 28 6 0 0.219822 8.374853 13.142199 29 6 0 0.916757 9.154798 12.215421 30 6 0 1.272218 8.614017 10.991734 31 6 0 -0.151368 8.928539 14.411456 32 1 0 4.408275 5.522819 0.475187 33 1 0 5.924556 8.892999 2.399454 34 1 0 0.838227 6.466220 4.697935 35 1 0 -0.579217 10.397441 4.425180 36 1 0 3.648540 8.419291 6.691393 37 1 0 0.584064 4.666033 9.389165 38 1 0 -0.023072 5.497353 11.381887 39 1 0 -0.656176 6.448262 13.550060 40 1 0 1.176593 10.179052 12.456496 41 1 0 1.812019 9.211790 10.268465 42 1 0 5.280219 8.255181 4.811211 43 1 0 5.595949 6.520758 5.014252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247895 0.000000 3 F 5.950728 5.293231 0.000000 4 O 2.845953 4.922571 4.201642 0.000000 5 H 3.744694 5.124691 4.313863 0.981546 0.000000 6 N 7.596947 7.037695 4.062942 4.797405 4.076061 7 N 5.585630 6.051332 4.041473 2.740022 1.910637 8 N 5.634115 6.201946 2.977869 2.939054 2.486127 9 N 2.562875 5.662462 5.322124 4.204311 5.168032 10 N 9.352003 11.779373 12.249869 11.749683 12.726852 11 C 6.837593 6.565172 4.513876 4.002518 3.133134 12 C 6.900883 6.791890 3.015782 4.232118 3.728768 13 C 4.671134 6.139144 2.757676 2.414654 2.476555 14 C 3.356182 4.910654 2.958952 1.378990 1.913756 15 C 3.720455 3.691866 2.415063 2.486121 2.958654 16 C 3.618578 2.337415 3.603348 2.806552 3.189201 17 C 4.741162 1.344730 3.989545 4.124539 4.394822 18 C 5.671767 2.401738 3.558695 5.043171 5.339601 19 C 5.857934 3.584031 2.339673 4.857799 5.125714 20 C 5.130541 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874389 3.235871 2.400579 3.214484 22 C 1.743768 5.046641 4.660756 2.909081 3.875541 23 C 1.714927 6.075695 7.056620 4.514658 5.441671 24 C 2.543135 6.206975 6.646979 4.946501 5.920775 25 C 3.989144 7.223105 7.692601 6.401175 7.377799 26 C 4.705533 8.066540 9.026015 7.372918 8.336043 27 C 6.079395 9.152396 10.065494 8.703588 9.673169 28 C 6.767377 9.478969 9.953982 9.170872 10.148370 29 C 6.299369 8.779779 8.768683 8.418916 9.386888 30 C 4.984021 7.642287 7.559879 7.035234 8.002684 31 C 8.196883 10.735319 11.208337 10.596928 11.574288 32 H 7.352854 6.856103 5.488269 4.584327 3.633549 33 H 7.406262 7.251603 2.738697 4.923620 4.573788 34 H 3.017604 2.587183 4.483210 2.439540 2.839297 35 H 6.323605 2.660106 4.490082 6.026421 6.367085 36 H 3.733666 5.620055 3.025160 3.327068 4.060254 37 H 2.444614 6.691403 8.094054 5.282511 6.154464 38 H 4.431330 8.048662 9.365095 7.234496 8.165488 39 H 6.775212 9.892814 11.078173 9.497960 10.455023 40 H 7.123121 9.274067 8.908964 9.031071 9.981135 41 H 4.918674 7.252601 6.638704 6.581628 7.521696 42 H 5.266870 6.498081 2.223529 3.351841 3.512730 43 H 4.665772 6.966125 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149519 0.000000 10 N 15.697917 14.237318 13.665207 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830436 15.431210 12 C 1.321373 2.197951 1.339525 7.200327 14.602163 13 C 3.608930 2.433198 1.453661 4.892766 12.324694 14 C 4.483031 2.890097 2.442431 3.774829 11.368312 15 C 4.963406 3.794784 3.314533 3.603547 10.970647 16 C 5.585589 4.287885 4.230783 4.023373 11.126665 17 C 6.164492 5.232362 5.153833 4.838851 11.390366 18 C 6.426794 5.895013 5.519404 5.128057 11.275692 19 C 5.684578 5.397188 4.753102 5.074080 11.463623 20 C 4.800762 4.314430 3.553023 4.521203 11.461378 21 C 5.792189 4.352716 3.768341 2.409349 9.945694 22 C 7.090189 5.402079 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766046 24 C 9.309588 7.570413 7.251790 1.377661 6.860226 25 C 10.640517 8.983637 8.579280 2.458656 5.385783 26 C 11.816794 10.045158 9.752328 3.743103 4.826375 27 C 13.051638 11.345191 10.984153 4.878497 3.505834 28 C 13.232066 11.694484 11.182992 5.072195 2.591197 29 C 12.201649 10.805738 10.184588 4.220037 3.506213 30 C 10.874598 9.433752 8.845824 2.835891 4.827376 31 C 14.591000 13.099040 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588584 16.195402 33 H 2.149284 3.226969 2.128905 7.345159 14.520319 34 H 5.902524 4.280469 4.497731 4.099296 11.199972 35 H 7.457940 6.976299 6.602817 5.589737 11.059232 36 H 6.045343 4.895755 4.043622 2.567275 9.705353 37 H 10.040529 8.017699 8.055524 3.346330 7.734262 38 H 11.856884 9.961046 9.810070 4.102910 5.626888 39 H 13.959577 12.182855 11.891049 5.843220 3.488420 40 H 12.520682 11.278811 10.552366 4.848626 3.489105 41 H 10.099782 8.806452 8.111219 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954505 12.124117 43 H 4.151366 2.778090 2.083262 5.080761 12.382808 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719060 4.143501 2.696361 1.568593 0.000000 16 C 5.114045 5.056299 3.897941 2.589579 1.478079 17 C 5.829834 5.736916 4.983531 3.819726 2.449179 18 C 6.391368 5.868032 5.300523 4.368464 2.816442 19 C 5.870427 4.958938 4.503416 3.885667 2.438437 20 C 4.940320 3.920611 3.176360 2.672753 1.468488 21 C 5.499522 4.799412 2.594231 1.467143 1.580615 22 C 6.622653 6.176564 3.871225 2.616972 2.687319 23 C 8.503035 8.397544 6.064570 4.789232 4.902417 24 C 8.808489 8.382391 6.025014 4.833168 4.740242 25 C 10.210793 9.654775 7.302040 6.185058 5.971862 26 C 11.291937 10.882151 8.500257 7.339172 7.180182 27 C 12.584531 12.072423 9.698294 8.585111 8.353690 28 C 12.902377 12.175163 9.860188 8.844148 8.506505 29 C 11.976989 11.099673 8.855901 7.920905 7.521914 30 C 10.613109 9.796621 7.529097 6.552898 6.196944 31 C 14.298766 13.510439 11.216703 10.236577 9.861801 32 H 1.080594 3.137306 4.464565 4.891817 5.498696 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195162 5.484126 4.174891 2.766663 2.218303 35 H 7.446417 6.914754 6.345708 5.379091 3.814333 36 H 5.972233 4.901545 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001846 5.728342 5.882284 38 H 11.217463 11.003559 8.619529 7.404039 7.348685 39 H 13.432252 13.013716 10.622393 9.482048 9.285710 40 H 12.407174 11.372985 9.224464 8.393377 7.923687 41 H 9.941888 8.980684 6.798034 5.919331 5.502466 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663988 2.647629 22 C 3.118192 4.180241 4.713455 4.635759 3.879628 23 C 4.785093 5.671961 6.422384 6.699597 6.157466 24 C 4.860981 5.630508 6.082367 6.238051 5.773451 25 C 6.105753 6.701446 6.967941 7.142141 6.826925 26 C 7.152709 7.720138 8.096562 8.395838 8.116407 27 C 8.357601 8.823742 9.067708 9.361423 9.172621 28 C 8.656130 9.037608 9.059775 9.245449 9.128782 29 C 7.821275 8.191675 8.072491 8.128998 8.010085 30 C 6.520167 6.991721 6.969011 7.002008 6.781310 31 C 10.015463 10.325197 10.264051 10.451493 10.404225 32 H 5.661063 6.307469 6.994134 6.625298 5.796137 33 H 5.513201 6.101508 5.983736 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477681 4.397861 4.405512 3.727516 2.718331 37 H 5.621233 6.458013 7.295519 7.673834 7.171087 38 H 7.187411 7.815181 8.373013 8.753638 8.424284 39 H 9.204290 9.662432 9.977079 10.338328 10.159117 40 H 8.325695 8.618152 8.322400 8.283559 8.230976 41 H 5.995473 6.456678 6.291150 6.174270 5.936782 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330673 7.342093 9.051072 9.478486 10.911183 33 H 5.010080 6.458024 8.786664 8.608774 9.785533 34 H 2.951545 3.071609 4.320598 4.694569 6.028820 35 H 4.933433 5.378257 6.852940 6.430186 7.136765 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207067 7.351734 43 H 3.058581 4.074474 6.036182 6.089138 7.363541 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247124 13.642962 12.775565 11.401233 33 H 11.073782 12.194119 12.174524 11.022695 9.774935 34 H 6.933411 8.210310 8.679338 7.984185 6.664330 35 H 8.200520 9.058972 8.984194 8.029318 7.051811 36 H 6.271356 7.330502 7.305545 6.206327 4.917088 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740904 9.748194 8.641263 7.375073 43 H 8.490011 9.696144 9.919876 8.982753 7.668551 31 32 33 34 35 31 C 0.000000 32 H 15.053533 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069499 5.609532 6.086298 0.000000 35 H 10.102793 8.014953 6.976101 4.187844 0.000000 36 H 8.619629 6.899852 4.881126 3.960583 5.188712 37 H 6.628214 9.737437 9.759312 5.031195 7.670946 38 H 4.579060 11.772578 11.295521 6.808506 8.527364 39 H 2.673688 14.051953 13.176448 8.977398 9.943106 40 H 2.673786 13.254284 11.195588 8.607839 8.223904 41 H 4.593419 10.782269 8.884589 6.286273 6.423998 42 H 11.050803 5.198769 2.576540 4.790043 6.250703 43 H 11.275483 4.796828 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514883 6.336639 4.950989 4.298106 0.000000 41 H 4.098330 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882809 10.717892 8.887711 43 H 3.195252 6.906436 8.553802 10.580847 9.396852 41 42 43 41 H 0.000000 42 H 6.536446 0.000000 43 H 7.011885 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203046 0.0637705 0.0616459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4803034611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-26980.chk" B after Tr= 0.000025 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1162 219. Error on total polarization charges = 0.01044 SCF Done: E(RCAM-B3LYP) = -1754.11980362 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 0.000000109 -0.000000509 2 9 0.000000586 0.000001902 -0.000000482 3 9 0.000001336 -0.000000091 0.000000693 4 8 -0.000000407 -0.000000038 -0.000000269 5 1 -0.000000378 0.000000110 -0.000000197 6 7 0.000000879 -0.000000086 0.000000469 7 7 0.000000003 -0.000000108 0.000000124 8 7 0.000000384 -0.000000357 0.000000378 9 7 -0.000000203 -0.000000248 -0.000000061 10 7 -0.000000723 -0.000000514 0.000000086 11 6 0.000000476 0.000000243 0.000000150 12 6 0.000000918 -0.000000477 0.000000469 13 6 0.000000285 -0.000000654 0.000000407 14 6 0.000000043 -0.000000129 0.000000107 15 6 0.000000498 0.000000311 0.000000058 16 6 0.000000389 0.000000931 -0.000000174 17 6 0.000000824 0.000001356 -0.000000163 18 6 0.000001257 0.000001222 0.000000168 19 6 0.000001496 0.000000879 0.000000387 20 6 0.000001093 0.000000182 0.000000448 21 6 0.000000039 -0.000000240 0.000000205 22 6 -0.000000289 -0.000000129 -0.000000130 23 6 -0.000001165 0.000000009 -0.000000601 24 6 -0.000000740 -0.000000153 -0.000000264 25 6 -0.000000712 -0.000000240 -0.000000259 26 6 -0.000001130 -0.000000202 -0.000000486 27 6 -0.000001136 -0.000000265 -0.000000416 28 6 -0.000000683 -0.000000427 -0.000000196 29 6 -0.000000296 -0.000000513 0.000000098 30 6 -0.000000303 -0.000000420 0.000000029 31 6 -0.000000651 -0.000000698 -0.000000270 32 1 0.000000207 0.000000375 -0.000000021 33 1 0.000001238 -0.000000599 0.000000878 34 1 -0.000000089 0.000000994 -0.000000434 35 1 0.000001520 0.000001560 0.000000083 36 1 0.000000347 -0.000000561 0.000000387 37 1 -0.000001575 0.000000141 -0.000000832 38 1 -0.000001487 -0.000000024 -0.000000730 39 1 -0.000001465 -0.000000200 -0.000000661 40 1 0.000000067 -0.000000676 0.000000314 41 1 0.000000044 -0.000000497 0.000000237 42 1 0.000000595 -0.000000805 0.000000621 43 1 -0.000000118 -0.000000974 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000649 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 0.000000075 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.82D-12 DEPred=-3.07D-11 R= 5.92D-02 Trust test= 5.92D-02 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00229 0.00304 0.00360 0.00781 Eigenvalues --- 0.01138 0.01159 0.01561 0.01669 0.01786 Eigenvalues --- 0.01866 0.01903 0.01967 0.01985 0.02079 Eigenvalues --- 0.02121 0.02138 0.02171 0.02202 0.02211 Eigenvalues --- 0.02220 0.02234 0.02238 0.02331 0.02379 Eigenvalues --- 0.02468 0.02525 0.02565 0.02621 0.02697 Eigenvalues --- 0.03065 0.03577 0.04023 0.05289 0.05380 Eigenvalues --- 0.05652 0.05926 0.06478 0.06561 0.06978 Eigenvalues --- 0.07496 0.09208 0.09374 0.10396 0.12057 Eigenvalues --- 0.12983 0.14124 0.15114 0.15851 0.15888 Eigenvalues --- 0.15942 0.15983 0.16004 0.16019 0.16080 Eigenvalues --- 0.16511 0.17696 0.19486 0.19675 0.21232 Eigenvalues --- 0.21939 0.22296 0.22664 0.22864 0.23890 Eigenvalues --- 0.24012 0.24327 0.24403 0.24664 0.24976 Eigenvalues --- 0.25122 0.25803 0.26038 0.26877 0.28087 Eigenvalues --- 0.29183 0.29408 0.31011 0.31119 0.32571 Eigenvalues --- 0.33014 0.34350 0.34463 0.35029 0.35076 Eigenvalues --- 0.35271 0.35398 0.35405 0.35466 0.35493 Eigenvalues --- 0.35539 0.35569 0.35660 0.35753 0.35969 Eigenvalues --- 0.36051 0.36154 0.37218 0.40365 0.42706 Eigenvalues --- 0.42804 0.42967 0.46025 0.46227 0.46451 Eigenvalues --- 0.46692 0.47862 0.48414 0.48614 0.49334 Eigenvalues --- 0.50336 0.50919 0.51938 0.52962 0.54675 Eigenvalues --- 0.55050 0.56289 0.56490 0.59811 0.60691 Eigenvalues --- 0.64894 0.70188 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.76430092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39771 0.60229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29524 -0.00000 0.00000 0.00000 0.00000 3.29524 R2 3.24074 -0.00000 -0.00000 -0.00000 -0.00000 3.24074 R3 2.54117 0.00000 -0.00000 0.00000 0.00000 2.54117 R4 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R5 1.85485 -0.00000 -0.00000 0.00000 -0.00000 1.85485 R6 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R7 2.55831 -0.00000 0.00000 0.00000 0.00000 2.55831 R8 2.49703 -0.00000 0.00000 0.00000 0.00000 2.49703 R9 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R10 2.49260 0.00000 -0.00000 0.00000 0.00000 2.49260 R11 2.53134 0.00000 -0.00000 -0.00000 -0.00000 2.53134 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45499 0.00000 0.00000 -0.00000 -0.00000 2.45499 R14 2.60340 0.00000 0.00000 0.00000 0.00000 2.60340 R15 2.18744 0.00000 0.00000 0.00000 0.00000 2.18744 R16 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86525 -0.00000 -0.00000 0.00000 0.00000 2.86525 R19 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R20 2.06489 0.00000 -0.00000 -0.00000 -0.00000 2.06489 R21 2.96421 -0.00000 -0.00000 -0.00000 -0.00000 2.96421 R22 2.77250 0.00000 -0.00000 0.00000 -0.00000 2.77250 R23 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R24 2.77504 -0.00000 -0.00000 -0.00000 -0.00000 2.77504 R25 2.98693 -0.00000 0.00000 0.00000 0.00000 2.98693 R26 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73226 0.00000 0.00000 -0.00000 -0.00000 2.73226 R29 2.54990 0.00000 0.00000 0.00000 0.00000 2.54990 R30 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R31 2.52043 0.00000 0.00000 0.00000 0.00000 2.52044 R32 2.79170 -0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57995 0.00000 -0.00000 0.00000 0.00000 2.57995 R35 2.04003 0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78655 0.00000 0.00000 0.00000 0.00000 2.78655 R37 2.64458 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04779 -0.00000 -0.00000 -0.00000 -0.00000 2.04779 R41 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R44 2.70921 -0.00000 0.00000 -0.00000 -0.00000 2.70921 R45 2.61589 0.00000 0.00000 0.00000 0.00000 2.61589 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04565 A1 1.55369 0.00000 0.00000 -0.00000 -0.00000 1.55369 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79680 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D55 -2.52422 -0.00000 0.00000 -0.00000 -0.00000 -2.52422 D56 0.48890 0.00000 0.00000 -0.00000 -0.00000 0.48890 D57 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D58 -2.08269 0.00000 0.00000 0.00000 0.00000 -2.08269 D59 -0.21595 0.00000 -0.00000 0.00000 0.00000 -0.21595 D60 -2.56737 0.00000 -0.00000 0.00000 0.00000 -2.56736 D61 2.31308 0.00000 -0.00000 -0.00000 -0.00000 2.31308 D62 -0.03834 0.00000 -0.00000 0.00000 0.00000 -0.03834 D63 3.13290 0.00000 -0.00000 0.00000 0.00000 3.13290 D64 -0.20422 0.00000 -0.00000 0.00000 0.00000 -0.20422 D65 -0.02330 -0.00000 0.00000 -0.00000 -0.00000 -0.02330 D66 2.92277 -0.00000 0.00000 -0.00000 -0.00000 2.92277 D67 -2.85010 0.00000 0.00000 -0.00000 -0.00000 -2.85010 D68 0.46635 -0.00000 0.00000 -0.00000 -0.00000 0.46634 D69 0.48310 0.00000 0.00000 -0.00000 -0.00000 0.48310 D70 -2.48364 -0.00000 -0.00000 -0.00000 -0.00000 -2.48364 D71 -0.25607 -0.00000 -0.00000 -0.00000 -0.00000 -0.25607 D72 2.69838 0.00000 0.00000 0.00000 0.00000 2.69838 D73 2.76923 0.00000 -0.00000 0.00000 0.00000 2.76924 D74 -0.23946 0.00000 0.00000 0.00000 0.00000 -0.23946 D75 -0.08941 0.00000 -0.00000 0.00004 0.00004 -0.08937 D76 3.02495 0.00000 -0.00000 0.00004 0.00004 3.02498 D77 1.24998 0.00000 -0.00000 0.00003 0.00003 1.25002 D78 -1.91885 0.00000 -0.00000 0.00004 0.00004 -1.91881 D79 -2.68623 0.00000 -0.00000 0.00003 0.00003 -2.68620 D80 0.42812 0.00000 -0.00000 0.00003 0.00003 0.42816 D81 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D82 -3.13556 -0.00000 0.00000 -0.00001 -0.00001 -3.13557 D83 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D84 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D85 3.13881 0.00000 0.00002 -0.00000 0.00001 3.13883 D86 -0.00279 0.00000 0.00002 0.00000 0.00002 -0.00278 D87 -0.00363 0.00000 0.00002 0.00000 0.00002 -0.00361 D88 3.13795 0.00000 0.00002 0.00001 0.00002 3.13797 D89 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D90 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D92 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D93 -3.14135 -0.00000 -0.00000 -0.00001 -0.00001 -3.14136 D94 0.00014 0.00000 -0.00000 -0.00000 -0.00001 0.00013 D95 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D96 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D100 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D101 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D103 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D104 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D105 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D109 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D110 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D111 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.393740D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3447 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3536 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.379 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3538 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3214 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.319 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3395 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4537 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0851 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5686 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4671 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4781 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4685 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5806 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3443 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4458 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3493 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3338 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3653 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3995 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3986 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0836 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3975 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4337 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0838 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0198 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1315 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9492 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9149 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.316 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.029 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.648 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0022 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4669 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7281 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.805 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3509 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7421 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6337 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2772 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9735 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.397 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3585 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1447 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9416 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8596 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9781 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8621 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8075 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.3854 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2608 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5763 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.216 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4861 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3279 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.351 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3159 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7416 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7369 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5867 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.6407 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0955 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4245 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.845 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.6349 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.0628 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8823 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.441 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.0887 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9617 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.5547 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.2124 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9594 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7546 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2697 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7978 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3301 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8709 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2179 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0468 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7353 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4742 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6731 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8526 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8203 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4136 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.766 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7631 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2466 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9903 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9821 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9711 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0469 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7539 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.965 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2811 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.828 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9765 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.1955 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0001 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0133 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5217 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.0469 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4418 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.9254 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5985 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.2819 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.2366 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4685 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5657 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4383 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4559 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0072 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1301 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3009 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7326 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2871 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6119 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3026 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5964 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.8917 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.474 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9206 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.0352 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4529 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1525 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.448 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0622 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0958 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9468 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.9204 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.264 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.2413 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.9061 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.9094 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.0678 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.8759 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.9397 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.9624 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1665 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8835 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.3742 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.3428 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7734 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.2317 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.3444 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.114 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.3521 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.4765 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.6432 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.1854 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 133.1608 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.0106 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.5634 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.2024 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.6272 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.0118 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.0318 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.3292 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.373 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.099 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5295 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.1965 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5018 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.701 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3349 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4623 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2989 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.7195 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.6794 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.3022 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.6718 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.606 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.6655 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7201 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.1206 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.3188 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.6206 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -109.9399 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.9078 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.5316 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.2984 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6551 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.8914 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0622 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) 179.8416 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) -0.1591 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) -0.2069 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) 179.7924 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) 179.9992 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) -0.0002 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9993 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9866 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0075 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0128 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9931 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0096 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9933 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9895 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0075 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0071 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9834 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) -179.9958 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0137 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0053 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9987 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9958 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0108 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0153 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9906 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.9913 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736349 5.274851 7.320900 2 9 0 -1.123064 7.876760 3.772065 3 9 0 3.835484 9.718900 3.966019 4 8 0 3.139513 5.676851 4.877752 5 1 0 3.375765 5.429610 3.957703 6 7 0 5.315286 7.409267 0.968808 7 7 0 4.492640 6.003540 2.517658 8 7 0 4.995983 7.113684 3.109400 9 7 0 2.017726 7.547270 8.472102 10 7 0 -0.450882 9.375521 15.436349 11 6 0 4.704461 6.230966 1.235769 12 6 0 5.476674 7.937750 2.169094 13 6 0 4.934617 7.259140 4.554464 14 6 0 3.531343 6.986407 5.059811 15 6 0 2.381302 8.044126 4.921539 16 6 0 1.045408 7.519556 4.568083 17 6 0 0.091959 8.346667 4.105540 18 6 0 0.284436 9.777048 4.191825 19 6 0 1.559797 10.217610 4.181895 20 6 0 2.589971 9.395360 4.385737 21 6 0 3.041173 7.614153 6.291954 22 6 0 2.292225 6.927082 7.364070 23 6 0 1.092758 5.481162 8.897035 24 6 0 1.334472 6.743311 9.357971 25 6 0 0.942927 7.293605 10.668793 26 6 0 0.244934 6.523203 11.605680 27 6 0 -0.115661 7.053189 12.831492 28 6 0 0.219822 8.374853 13.142199 29 6 0 0.916757 9.154798 12.215421 30 6 0 1.272218 8.614017 10.991734 31 6 0 -0.151368 8.928539 14.411456 32 1 0 4.408275 5.522819 0.475187 33 1 0 5.924556 8.892999 2.399454 34 1 0 0.838227 6.466220 4.697935 35 1 0 -0.579217 10.397441 4.425180 36 1 0 3.648540 8.419291 6.691393 37 1 0 0.584064 4.666033 9.389165 38 1 0 -0.023072 5.497353 11.381887 39 1 0 -0.656176 6.448262 13.550060 40 1 0 1.176593 10.179052 12.456496 41 1 0 1.812019 9.211790 10.268465 42 1 0 5.280219 8.255181 4.811211 43 1 0 5.595949 6.520758 5.014252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247895 0.000000 3 F 5.950728 5.293231 0.000000 4 O 2.845953 4.922571 4.201642 0.000000 5 H 3.744694 5.124691 4.313863 0.981546 0.000000 6 N 7.596947 7.037695 4.062942 4.797405 4.076061 7 N 5.585630 6.051332 4.041473 2.740022 1.910637 8 N 5.634115 6.201946 2.977869 2.939054 2.486127 9 N 2.562875 5.662462 5.322124 4.204311 5.168032 10 N 9.352003 11.779373 12.249869 11.749683 12.726852 11 C 6.837593 6.565172 4.513876 4.002518 3.133134 12 C 6.900883 6.791890 3.015782 4.232118 3.728768 13 C 4.671134 6.139144 2.757676 2.414654 2.476555 14 C 3.356182 4.910654 2.958952 1.378990 1.913756 15 C 3.720455 3.691866 2.415063 2.486121 2.958654 16 C 3.618578 2.337415 3.603348 2.806552 3.189201 17 C 4.741162 1.344730 3.989545 4.124539 4.394822 18 C 5.671767 2.401738 3.558695 5.043171 5.339601 19 C 5.857934 3.584031 2.339673 4.857799 5.125714 20 C 5.130541 4.058247 1.353567 3.790961 4.065446 21 C 2.869430 4.874389 3.235871 2.400579 3.214484 22 C 1.743768 5.046641 4.660756 2.909081 3.875541 23 C 1.714927 6.075695 7.056620 4.514658 5.441671 24 C 2.543135 6.206975 6.646979 4.946501 5.920775 25 C 3.989144 7.223105 7.692601 6.401175 7.377799 26 C 4.705533 8.066540 9.026015 7.372918 8.336043 27 C 6.079395 9.152396 10.065494 8.703588 9.673169 28 C 6.767377 9.478969 9.953982 9.170872 10.148370 29 C 6.299369 8.779779 8.768683 8.418916 9.386888 30 C 4.984021 7.642287 7.559879 7.035234 8.002684 31 C 8.196883 10.735319 11.208337 10.596928 11.574288 32 H 7.352854 6.856103 5.488269 4.584327 3.633549 33 H 7.406262 7.251603 2.738697 4.923620 4.573788 34 H 3.017604 2.587183 4.483210 2.439540 2.839297 35 H 6.323605 2.660106 4.490082 6.026421 6.367085 36 H 3.733666 5.620055 3.025160 3.327068 4.060254 37 H 2.444614 6.691403 8.094054 5.282511 6.154464 38 H 4.431330 8.048662 9.365095 7.234496 8.165488 39 H 6.775212 9.892814 11.078173 9.497960 10.455023 40 H 7.123121 9.274067 8.908964 9.031071 9.981135 41 H 4.918674 7.252601 6.638704 6.581628 7.521696 42 H 5.266870 6.498081 2.223529 3.351841 3.512730 43 H 4.665772 6.966125 3.798176 2.600940 2.690003 6 7 8 9 10 6 N 0.000000 7 N 2.247610 0.000000 8 N 2.184367 1.354965 0.000000 9 N 8.197095 6.630513 6.149519 0.000000 10 N 15.697917 14.237318 13.665207 7.611653 0.000000 11 C 1.353798 1.319027 2.091571 7.830436 15.431210 12 C 1.321373 2.197951 1.339525 7.200327 14.602163 13 C 3.608930 2.433198 1.453661 4.892766 12.324694 14 C 4.483031 2.890097 2.442431 3.774829 11.368312 15 C 4.963406 3.794784 3.314533 3.603547 10.970647 16 C 5.585589 4.287885 4.230783 4.023373 11.126665 17 C 6.164492 5.232362 5.153833 4.838851 11.390366 18 C 6.426794 5.895013 5.519404 5.128057 11.275692 19 C 5.684578 5.397188 4.753102 5.074080 11.463623 20 C 4.800762 4.314430 3.553023 4.521203 11.461378 21 C 5.792189 4.352716 3.768341 2.409349 9.945694 22 C 7.090189 5.402079 5.044536 1.299122 8.870241 23 C 9.187171 7.247656 7.169170 2.303245 7.766046 24 C 9.309588 7.570413 7.251790 1.377661 6.860226 25 C 10.640517 8.983637 8.579280 2.458656 5.385783 26 C 11.816794 10.045158 9.752328 3.743103 4.826375 27 C 13.051638 11.345191 10.984153 4.878497 3.505834 28 C 13.232066 11.694484 11.182992 5.072195 2.591197 29 C 12.201649 10.805738 10.184588 4.220037 3.506213 30 C 10.874598 9.433752 8.845824 2.835891 4.827376 31 C 14.591000 13.099040 12.550912 6.472156 1.157543 32 H 2.150585 2.099976 3.132943 8.588584 16.195402 33 H 2.149284 3.226969 2.128905 7.345159 14.520319 34 H 5.902524 4.280469 4.497731 4.099296 11.199972 35 H 7.457940 6.976299 6.602817 5.589737 11.059232 36 H 6.045343 4.895755 4.043622 2.567275 9.705353 37 H 10.040529 8.017699 8.055524 3.346330 7.734262 38 H 11.856884 9.961046 9.810070 4.102910 5.626888 39 H 13.959577 12.182855 11.891049 5.843220 3.488420 40 H 12.520682 11.278811 10.552366 4.848626 3.489105 41 H 10.099782 8.806452 8.111219 2.457613 5.643984 42 H 3.934573 3.309162 2.068808 4.954505 12.124117 43 H 4.151366 2.778090 2.083262 5.080761 12.382808 11 12 13 14 15 11 C 0.000000 12 C 2.092970 0.000000 13 C 3.481932 2.538568 0.000000 14 C 4.070650 3.611871 1.516224 0.000000 15 C 4.719060 4.143501 2.696361 1.568593 0.000000 16 C 5.114045 5.056299 3.897941 2.589579 1.478079 17 C 5.829834 5.736916 4.983531 3.819726 2.449179 18 C 6.391368 5.868032 5.300523 4.368464 2.816442 19 C 5.870427 4.958938 4.503416 3.885667 2.438437 20 C 4.940320 3.920611 3.176360 2.672753 1.468488 21 C 5.499522 4.799412 2.594231 1.467143 1.580615 22 C 6.622653 6.176564 3.871225 2.616972 2.687319 23 C 8.503035 8.397544 6.064570 4.789232 4.902417 24 C 8.808489 8.382391 6.025014 4.833168 4.740242 25 C 10.210793 9.654775 7.302040 6.185058 5.971862 26 C 11.291937 10.882151 8.500257 7.339172 7.180182 27 C 12.584531 12.072423 9.698294 8.585111 8.353690 28 C 12.902377 12.175163 9.860188 8.844148 8.506505 29 C 11.976989 11.099673 8.855901 7.920905 7.521914 30 C 10.613109 9.796621 7.529097 6.552898 6.196944 31 C 14.298766 13.510439 11.216703 10.236577 9.861801 32 H 1.080594 3.137306 4.464565 4.891817 5.498696 33 H 3.151066 1.079891 2.879851 4.054635 4.431270 34 H 5.195162 5.484126 4.174891 2.766663 2.218303 35 H 7.446417 6.914754 6.345708 5.379091 3.814333 36 H 5.972233 4.901545 2.750711 2.174615 2.208851 37 H 9.268471 9.315106 7.001846 5.728342 5.882284 38 H 11.217463 11.003559 8.619529 7.404039 7.348685 39 H 13.432252 13.013716 10.622393 9.482048 9.285710 40 H 12.407174 11.372985 9.224464 8.393377 7.923687 41 H 9.941888 8.980684 6.798034 5.919331 5.502466 42 H 4.148823 2.668360 1.085107 2.174892 2.908683 43 H 3.893028 3.180726 1.092692 2.116956 3.558540 16 17 18 19 20 16 C 0.000000 17 C 1.344294 0.000000 18 C 2.411828 1.445849 0.000000 19 C 2.773668 2.379245 1.349348 0.000000 20 C 2.436712 2.723662 2.344948 1.333757 0.000000 21 C 2.638893 3.743641 4.085126 3.663988 2.647629 22 C 3.118192 4.180241 4.713455 4.635759 3.879628 23 C 4.785093 5.671961 6.422384 6.699597 6.157466 24 C 4.860981 5.630508 6.082367 6.238051 5.773451 25 C 6.105753 6.701446 6.967941 7.142141 6.826925 26 C 7.152709 7.720138 8.096562 8.395838 8.116407 27 C 8.357601 8.823742 9.067708 9.361423 9.172621 28 C 8.656130 9.037608 9.059775 9.245449 9.128782 29 C 7.821275 8.191675 8.072491 8.128998 8.010085 30 C 6.520167 6.991721 6.969011 7.002008 6.781310 31 C 10.015463 10.325197 10.264051 10.451493 10.404225 32 H 5.661063 6.307469 6.994134 6.625298 5.796137 33 H 5.513201 6.101508 5.983736 4.897226 3.913713 34 H 1.081342 2.108063 3.394762 3.854852 3.427234 35 H 3.307877 2.181358 1.088687 2.160303 3.324076 36 H 3.477681 4.397861 4.405512 3.727516 2.718331 37 H 5.621233 6.458013 7.295519 7.673834 7.171087 38 H 7.187411 7.815181 8.373013 8.753638 8.424284 39 H 9.204290 9.662432 9.977079 10.338328 10.159117 40 H 8.325695 8.618152 8.322400 8.283559 8.230976 41 H 5.995473 6.456678 6.291150 6.174270 5.936782 42 H 4.305099 5.236830 5.259046 4.253082 2.952705 43 H 4.680181 5.869720 6.284265 5.536250 4.206456 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890041 2.424744 0.000000 24 C 3.615474 2.219617 1.365250 0.000000 25 C 4.864371 3.588334 2.539001 1.474580 0.000000 26 C 6.102853 4.727132 3.023477 2.507537 1.399454 27 C 7.283258 5.975493 4.405848 3.776806 2.419850 28 C 7.447452 6.306954 5.211227 4.269047 2.794587 29 C 6.478749 5.512734 4.953611 3.762284 2.420079 30 C 5.120241 4.128694 3.772897 2.484472 1.398646 31 C 8.823052 7.722864 6.621261 5.702689 4.228241 32 H 6.330673 7.342093 9.051072 9.478486 10.911183 33 H 5.010080 6.458024 8.786664 8.608774 9.785533 34 H 2.951545 3.071609 4.320598 4.694569 6.028820 35 H 4.933433 5.378257 6.852940 6.430186 7.136765 36 H 1.084755 2.125741 4.475431 3.908254 4.940366 37 H 4.931685 3.482982 1.079536 2.208885 2.944549 38 H 6.306969 4.852585 2.723936 2.737075 2.160597 39 H 8.228596 6.869410 5.064059 4.650091 3.401975 40 H 6.932312 6.144327 5.894655 4.629266 3.402394 41 H 4.458240 3.726392 4.039275 2.674030 2.143599 42 H 2.759863 4.148379 6.474872 6.207067 7.351734 43 H 3.058581 4.074474 6.036182 6.089138 7.363541 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406269 1.398529 0.000000 29 C 2.783599 2.421196 1.397480 0.000000 30 C 2.409097 2.783362 2.406083 1.384271 0.000000 31 C 3.716864 2.452448 1.433654 2.452479 3.717529 32 H 11.925688 13.247124 13.642962 12.775565 11.401233 33 H 11.073782 12.194119 12.174524 11.022695 9.774935 34 H 6.933411 8.210310 8.679338 7.984185 6.664330 35 H 8.200520 9.058972 8.984194 8.029318 7.051811 36 H 6.271356 7.330502 7.305545 6.206327 4.917088 37 H 2.911534 4.247086 5.288978 5.314830 4.316059 38 H 1.083642 2.128510 3.381968 3.867165 3.397587 39 H 2.144348 1.083712 2.155337 3.403045 3.867070 40 H 3.867442 3.403169 2.154236 1.083849 2.145695 41 H 3.387093 3.865827 3.390266 2.143684 1.082514 42 H 8.632418 9.740904 9.748194 8.641263 7.375073 43 H 8.490011 9.696144 9.919876 8.982753 7.668551 31 32 33 34 35 31 C 0.000000 32 H 15.053533 0.000000 33 H 13.461290 4.166536 0.000000 34 H 10.069499 5.609532 6.086298 0.000000 35 H 10.102793 8.014953 6.976101 4.187844 0.000000 36 H 8.619629 6.899852 4.881126 3.960583 5.188712 37 H 6.628214 9.737437 9.759312 5.031195 7.670946 38 H 4.579060 11.772578 11.295521 6.808506 8.527364 39 H 2.673688 14.051953 13.176448 8.977398 9.943106 40 H 2.673786 13.254284 11.195588 8.607839 8.223904 41 H 4.593419 10.782269 8.884589 6.286273 6.423998 42 H 11.050803 5.198769 2.576540 4.790043 6.250703 43 H 11.275483 4.796828 3.545798 4.768538 7.314941 36 37 38 39 40 36 H 0.000000 37 H 5.545803 0.000000 38 H 6.634696 2.242910 0.000000 39 H 8.334077 4.693355 2.450718 0.000000 40 H 6.514883 6.336639 4.950989 4.298106 0.000000 41 H 4.098330 4.790089 4.290025 4.949539 2.475246 42 H 2.494873 7.476197 8.882809 10.717892 8.887711 43 H 3.195252 6.906436 8.553802 10.580847 9.396852 41 42 43 41 H 0.000000 42 H 6.536446 0.000000 43 H 7.011885 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203046 0.0637705 0.0616459 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00022 -24.79827 -24.78687 -19.25068 -14.51374 Alpha occ. eigenvalues -- -14.45242 -14.42072 -14.41763 -14.41139 -10.37300 Alpha occ. eigenvalues -- -10.36925 -10.35700 -10.34849 -10.34183 -10.32978 Alpha occ. eigenvalues -- -10.32383 -10.32113 -10.31798 -10.31522 -10.31112 Alpha occ. eigenvalues -- -10.31061 -10.30089 -10.30003 -10.29597 -10.28897 Alpha occ. eigenvalues -- -10.28821 -10.28735 -10.28063 -10.27651 -10.24866 Alpha occ. eigenvalues -- -8.06176 -6.02673 -6.02270 -6.01984 -1.31460 Alpha occ. eigenvalues -- -1.30627 -1.18593 -1.15002 -1.06742 -1.00437 Alpha occ. eigenvalues -- -0.99927 -0.99107 -0.96463 -0.94356 -0.93124 Alpha occ. eigenvalues -- -0.89451 -0.88893 -0.84832 -0.84451 -0.83792 Alpha occ. eigenvalues -- -0.83107 -0.79982 -0.74036 -0.72537 -0.71939 Alpha occ. eigenvalues -- -0.70248 -0.69964 -0.69616 -0.68471 -0.65618 Alpha occ. eigenvalues -- -0.64264 -0.63530 -0.63222 -0.62208 -0.60972 Alpha occ. eigenvalues -- -0.60673 -0.59059 -0.58338 -0.56578 -0.56213 Alpha occ. eigenvalues -- -0.55427 -0.54520 -0.53982 -0.53577 -0.53205 Alpha occ. eigenvalues -- -0.52197 -0.51509 -0.51003 -0.50595 -0.50490 Alpha occ. eigenvalues -- -0.50308 -0.49094 -0.48346 -0.47767 -0.47396 Alpha occ. eigenvalues -- -0.46915 -0.45639 -0.44831 -0.44563 -0.44246 Alpha occ. eigenvalues -- -0.43567 -0.43244 -0.42364 -0.42076 -0.40285 Alpha occ. eigenvalues -- -0.39546 -0.38900 -0.36549 -0.36093 -0.35740 Alpha occ. eigenvalues -- -0.35302 -0.34571 -0.34129 -0.33279 -0.32661 Alpha occ. eigenvalues -- -0.30723 -0.28591 -0.26934 Alpha virt. eigenvalues -- -0.05611 -0.02090 0.01456 0.03412 0.04455 Alpha virt. eigenvalues -- 0.06156 0.07716 0.08628 0.08932 0.09539 Alpha virt. eigenvalues -- 0.11296 0.12813 0.13824 0.15367 0.15964 Alpha virt. eigenvalues -- 0.16375 0.16938 0.17723 0.18320 0.18736 Alpha virt. eigenvalues -- 0.19058 0.19952 0.20252 0.21035 0.21380 Alpha virt. eigenvalues -- 0.21987 0.22803 0.23518 0.24319 0.24861 Alpha virt. eigenvalues -- 0.25056 0.25588 0.26071 0.26759 0.28750 Alpha virt. eigenvalues -- 0.29080 0.29873 0.30307 0.30725 0.31271 Alpha virt. eigenvalues -- 0.32792 0.33482 0.34975 0.35640 0.36012 Alpha virt. eigenvalues -- 0.37686 0.38211 0.38598 0.40200 0.40896 Alpha virt. eigenvalues -- 0.41502 0.42445 0.43513 0.44988 0.45740 Alpha virt. eigenvalues -- 0.46229 0.47968 0.48939 0.50783 0.52022 Alpha virt. eigenvalues -- 0.52657 0.53903 0.54969 0.55176 0.55315 Alpha virt. eigenvalues -- 0.56410 0.56858 0.57557 0.57628 0.58337 Alpha virt. eigenvalues -- 0.59165 0.59587 0.59818 0.60455 0.60604 Alpha virt. eigenvalues -- 0.60884 0.61412 0.61599 0.62300 0.62980 Alpha virt. eigenvalues -- 0.63747 0.63875 0.64124 0.64881 0.65151 Alpha virt. eigenvalues -- 0.65616 0.65799 0.66220 0.67444 0.67861 Alpha virt. eigenvalues -- 0.68334 0.68997 0.70249 0.70685 0.70876 Alpha virt. eigenvalues -- 0.70919 0.71354 0.72232 0.72525 0.73447 Alpha virt. eigenvalues -- 0.73609 0.74647 0.75251 0.76055 0.76773 Alpha virt. eigenvalues -- 0.77621 0.78094 0.79521 0.79976 0.81374 Alpha virt. eigenvalues -- 0.81917 0.82486 0.83149 0.83631 0.84135 Alpha virt. eigenvalues -- 0.84242 0.84906 0.85257 0.85631 0.87086 Alpha virt. eigenvalues -- 0.87414 0.88174 0.88330 0.88671 0.89172 Alpha virt. eigenvalues -- 0.89785 0.90093 0.90464 0.91453 0.91734 Alpha virt. eigenvalues -- 0.92161 0.92439 0.93362 0.94095 0.94834 Alpha virt. eigenvalues -- 0.95246 0.96917 0.97124 0.97510 0.98660 Alpha virt. eigenvalues -- 0.99153 0.99794 1.00802 1.02247 1.02733 Alpha virt. eigenvalues -- 1.04198 1.04716 1.05284 1.06380 1.07019 Alpha virt. eigenvalues -- 1.07900 1.08963 1.09545 1.10197 1.10980 Alpha virt. eigenvalues -- 1.13634 1.15655 1.16398 1.17236 1.17783 Alpha virt. eigenvalues -- 1.19846 1.20909 1.21413 1.23095 1.24195 Alpha virt. eigenvalues -- 1.25648 1.25770 1.26437 1.27134 1.29512 Alpha virt. eigenvalues -- 1.29812 1.31347 1.31498 1.33304 1.33496 Alpha virt. eigenvalues -- 1.35178 1.36711 1.37892 1.38315 1.38628 Alpha virt. eigenvalues -- 1.40397 1.40561 1.40995 1.42002 1.42623 Alpha virt. eigenvalues -- 1.43397 1.44092 1.44725 1.45164 1.46360 Alpha virt. eigenvalues -- 1.46816 1.47390 1.48253 1.48632 1.49389 Alpha virt. eigenvalues -- 1.50048 1.51409 1.52263 1.53789 1.54315 Alpha virt. eigenvalues -- 1.55585 1.56464 1.57876 1.58279 1.58458 Alpha virt. eigenvalues -- 1.59029 1.59633 1.59790 1.61220 1.62999 Alpha virt. eigenvalues -- 1.65109 1.67700 1.69577 1.71452 1.72221 Alpha virt. eigenvalues -- 1.72891 1.73712 1.74604 1.78040 1.78824 Alpha virt. eigenvalues -- 1.79098 1.80348 1.81685 1.82095 1.84177 Alpha virt. eigenvalues -- 1.84491 1.85472 1.86951 1.87303 1.87620 Alpha virt. eigenvalues -- 1.88107 1.88911 1.89949 1.90033 1.92061 Alpha virt. eigenvalues -- 1.93649 1.93957 1.94607 1.94958 1.96445 Alpha virt. eigenvalues -- 1.97033 1.98564 1.98788 1.99510 2.00003 Alpha virt. eigenvalues -- 2.00979 2.01026 2.01427 2.02512 2.03832 Alpha virt. eigenvalues -- 2.04010 2.04081 2.05032 2.05547 2.06499 Alpha virt. eigenvalues -- 2.07227 2.07781 2.08416 2.09444 2.10338 Alpha virt. eigenvalues -- 2.11734 2.12993 2.13797 2.13936 2.15617 Alpha virt. eigenvalues -- 2.17120 2.17532 2.18147 2.18894 2.19697 Alpha virt. eigenvalues -- 2.20879 2.21818 2.22520 2.24475 2.25093 Alpha virt. eigenvalues -- 2.26639 2.26871 2.28627 2.29785 2.31436 Alpha virt. eigenvalues -- 2.32432 2.33982 2.34529 2.34853 2.35325 Alpha virt. eigenvalues -- 2.35956 2.36922 2.37629 2.37776 2.39802 Alpha virt. eigenvalues -- 2.40900 2.42536 2.42920 2.43930 2.45383 Alpha virt. eigenvalues -- 2.45904 2.46677 2.47303 2.48055 2.48537 Alpha virt. eigenvalues -- 2.49343 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-0.000108 0.558030 -0.000001 36 H 0.000000 0.000000 -0.000001 -0.000123 -0.000001 0.501217 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000222 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H -0.005929 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.006080 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000205 -0.000000 -0.000000 -0.000000 0.000000 0.000086 42 H 0.000000 0.000004 0.001475 -0.000012 0.000000 0.001744 43 H -0.000000 -0.000001 -0.000008 -0.000008 -0.000000 0.000615 37 38 39 40 41 42 1 S -0.027995 0.000013 -0.000000 -0.000000 0.000131 -0.000012 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 0.010341 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002839 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000068 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000199 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003566 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033127 9 N 0.004554 0.000008 0.000001 -0.000004 0.018663 -0.000003 10 N 0.000000 -0.000001 0.000532 0.000522 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000226 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002607 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.377346 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024544 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001416 16 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000205 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000011 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000130 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000364 21 C -0.000069 0.000000 0.000000 -0.000000 -0.000042 0.000329 22 C 0.001817 -0.000001 -0.000000 0.000000 -0.000343 0.000250 23 C 0.358573 0.004774 0.000006 0.000001 0.000636 -0.000000 24 C -0.003107 -0.012014 -0.000179 -0.000177 -0.012169 0.000000 25 C -0.006910 -0.034047 0.002732 0.003000 -0.041054 0.000000 26 C 0.002647 0.371760 -0.028117 0.000562 0.004864 -0.000000 27 C 0.000123 -0.033543 0.377787 0.004126 0.000487 -0.000000 28 C -0.000000 0.003526 -0.040895 -0.041792 0.003768 0.000000 29 C 0.000003 0.000556 0.004057 0.378397 -0.036161 -0.000000 30 C -0.000254 0.004947 0.000619 -0.028440 0.375092 -0.000000 31 C 0.000000 -0.000222 -0.005929 -0.006080 -0.000205 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 0.001475 34 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.001744 37 H 0.494684 0.001853 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001853 0.571879 -0.004771 0.000015 -0.000135 0.000000 39 H -0.000001 -0.004771 0.555278 -0.000136 0.000014 0.000000 40 H 0.000000 0.000015 -0.000136 0.557190 -0.004793 -0.000000 41 H -0.000010 -0.000135 0.000014 -0.004793 0.560198 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.515619 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020368 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000144 5 H 0.000245 6 N -0.000161 7 N -0.000048 8 N -0.040868 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001325 13 C 0.380591 14 C -0.039516 15 C 0.005411 16 C -0.000077 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003971 22 C -0.000042 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 -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000615 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020368 43 H 0.537047 Mulliken charges: 1 1 S 0.299276 2 F -0.293984 3 F -0.282710 4 O -0.565125 5 H 0.352333 6 N -0.497189 7 N -0.325279 8 N -0.244865 9 N -0.487359 10 N -0.501934 11 C 0.226022 12 C 0.283379 13 C -0.073230 14 C 0.315787 15 C -0.109456 16 C -0.118730 17 C 0.319558 18 C -0.142045 19 C -0.162436 20 C 0.327146 21 C -0.143191 22 C 0.109065 23 C -0.349429 24 C 0.256650 25 C 0.092502 26 C -0.137990 27 C -0.095220 28 C 0.077687 29 C -0.089034 30 C -0.128889 31 C 0.233583 32 H 0.150093 33 H 0.174165 34 H 0.150319 35 H 0.141773 36 H 0.183238 37 H 0.174096 38 H 0.125402 39 H 0.139004 40 H 0.137609 41 H 0.130974 42 H 0.169121 43 H 0.179313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299276 2 F -0.293984 3 F -0.282710 4 O -0.212792 6 N -0.497189 7 N -0.325279 8 N -0.244865 9 N -0.487359 10 N -0.501934 11 C 0.376115 12 C 0.457544 13 C 0.275204 14 C 0.315787 15 C -0.109456 16 C 0.031588 17 C 0.319558 18 C -0.000272 19 C -0.162436 20 C 0.327146 21 C 0.040047 22 C 0.109065 23 C -0.175333 24 C 0.256650 25 C 0.092502 26 C -0.012588 27 C 0.043784 28 C 0.077687 29 C 0.048575 30 C 0.002085 31 C 0.233583 Electronic spatial extent (au): = 100053.8392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6984 Y= -5.3515 Z= -2.7699 Tot= 7.0703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.8484 YY= -255.7451 ZZ= -297.1215 XY= 29.0091 XZ= 36.0878 YZ= -73.4670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 81.0566 YY= -19.8401 ZZ= -61.2165 XY= 29.0091 XZ= 36.0878 YZ= -73.4670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.2764 YYY= -4935.0192 ZZZ= -6325.9565 XYY= -140.8019 XXY= -1153.5717 XXZ= -1056.1198 XZZ= -84.6300 YZZ= -2981.8353 YYZ= -2162.8237 XYZ= 332.2487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.9840 YYYY= -73025.2196 ZZZZ= -117900.6639 XXXY= -6692.0132 XXXZ= -3780.2097 YYYX= -6318.3182 YYYZ= -38331.1865 ZZZX= -1782.6172 ZZZY= -59129.4490 XXYY= -10316.0952 XXZZ= -12010.1160 YYZZ= -39799.3570 XXYZ= -7963.8993 YYXZ= 1337.5899 ZZXY= 265.6893 N-N= 2.859480303461D+03 E-N=-9.824716978383D+03 KE= 1.741370020635D+03 SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Mar 28 06:04:44 2023. Job cpu time: 1 days 18 hours 46 minutes 46.2 seconds. Elapsed time: 0 days 10 hours 42 minutes 28.7 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1